diff --git a/6UAN_chainD.pdb b/6UAN_chainD.pdb new file mode 100644 index 0000000..88166ad --- /dev/null +++ b/6UAN_chainD.pdb @@ -0,0 +1,2084 @@ +ATOM 1 N ASP C 449 93.826 119.897 138.860 1.00 69.19 D N +ATOM 2 CA ASP C 449 92.592 119.129 138.898 1.00 69.19 D C +ATOM 3 C ASP C 449 91.903 119.121 137.546 1.00 69.19 D C +ATOM 4 O ASP C 449 91.255 120.088 137.165 1.00 69.19 D O +ATOM 5 CB ASP C 449 91.649 119.686 139.956 1.00 69.19 D C +ATOM 6 CG ASP C 449 90.548 118.720 140.311 1.00 69.19 D C +ATOM 7 OD1 ASP C 449 90.841 117.708 140.981 1.00 69.19 D O +ATOM 8 OD2 ASP C 449 89.391 118.969 139.920 1.00 69.19 D O1- +ATOM 9 N TRP C 450 92.046 118.016 136.824 1.00 66.19 D N +ATOM 10 CA TRP C 450 91.451 117.863 135.501 1.00 66.19 D C +ATOM 11 C TRP C 450 90.228 116.969 135.534 1.00 66.19 D C +ATOM 12 O TRP C 450 90.044 116.133 134.648 1.00 66.19 D O +ATOM 13 CB TRP C 450 92.470 117.318 134.509 1.00 66.19 D C +ATOM 14 CG TRP C 450 93.730 118.100 134.437 1.00 66.19 D C +ATOM 15 CD1 TRP C 450 93.930 119.289 133.801 1.00 66.19 D C +ATOM 16 CD2 TRP C 450 94.974 117.740 135.011 1.00 66.19 D C +ATOM 17 CE2 TRP C 450 95.891 118.757 134.695 1.00 66.19 D C +ATOM 18 CE3 TRP C 450 95.403 116.655 135.766 1.00 66.19 D C +ATOM 19 NE1 TRP C 450 95.229 119.695 133.954 1.00 66.19 D N +ATOM 20 CZ2 TRP C 450 97.202 118.723 135.112 1.00 66.19 D C +ATOM 21 CZ3 TRP C 450 96.702 116.621 136.176 1.00 66.19 D C +ATOM 22 CH2 TRP C 450 97.593 117.647 135.849 1.00 66.19 D C +ATOM 23 N GLU C 451 89.402 117.084 136.565 1.00 81.62 D N +ATOM 24 CA GLU C 451 88.092 116.450 136.529 1.00 81.62 D C +ATOM 25 C GLU C 451 87.244 117.137 135.470 1.00 81.62 D C +ATOM 26 O GLU C 451 86.961 118.335 135.570 1.00 81.62 D O +ATOM 27 CB GLU C 451 87.418 116.527 137.892 1.00 81.62 D C +ATOM 28 CG GLU C 451 85.960 116.122 137.867 1.00 81.62 D C +ATOM 29 CD GLU C 451 85.752 114.756 137.268 1.00 81.62 D C +ATOM 30 OE1 GLU C 451 85.201 114.672 136.155 1.00 81.62 D O +ATOM 31 OE2 GLU C 451 86.148 113.769 137.912 1.00 81.62 D O1- +ATOM 32 N ILE C 452 86.843 116.382 134.457 1.00 79.45 D N +ATOM 33 CA ILE C 452 86.242 116.943 133.253 1.00 79.45 D C +ATOM 34 C ILE C 452 84.731 116.993 133.453 1.00 79.45 D C +ATOM 35 O ILE C 452 84.123 115.948 133.724 1.00 79.45 D O +ATOM 36 CB ILE C 452 86.617 116.122 132.016 1.00 79.45 D C +ATOM 37 CG1 ILE C 452 88.081 116.359 131.666 1.00 79.45 D C +ATOM 38 CG2 ILE C 452 85.750 116.486 130.844 1.00 79.45 D C +ATOM 39 CD1 ILE C 452 88.450 117.819 131.544 1.00 79.45 D C +ATOM 40 N PRO C 453 84.102 118.164 133.340 1.00 82.65 D N +ATOM 41 CA PRO C 453 82.654 118.250 133.545 1.00 82.65 D C +ATOM 42 C PRO C 453 81.920 117.617 132.383 1.00 82.65 D C +ATOM 43 O PRO C 453 82.385 117.665 131.242 1.00 82.65 D O +ATOM 44 CB PRO C 453 82.389 119.758 133.609 1.00 82.65 D C +ATOM 45 CG PRO C 453 83.732 120.427 133.484 1.00 82.65 D C +ATOM 46 CD PRO C 453 84.658 119.442 132.879 1.00 82.65 D C +ATOM 47 N ASP C 454 80.767 117.023 132.679 1.00 92.10 D N +ATOM 48 CA ASP C 454 80.075 116.221 131.683 1.00 92.10 D C +ATOM 49 C ASP C 454 79.453 117.097 130.603 1.00 92.10 D C +ATOM 50 O ASP C 454 78.930 118.181 130.876 1.00 92.10 D O +ATOM 51 CB ASP C 454 79.003 115.357 132.332 1.00 92.10 D C +ATOM 52 CG ASP C 454 78.530 114.251 131.414 1.00 92.10 D C +ATOM 53 OD1 ASP C 454 79.223 113.982 130.411 1.00 92.10 D O +ATOM 54 OD2 ASP C 454 77.476 113.642 131.694 1.00 92.10 D O1- +ATOM 55 N GLY C 455 79.526 116.613 129.365 1.00 87.39 D N +ATOM 56 CA GLY C 455 79.047 117.327 128.206 1.00 87.39 D C +ATOM 57 C GLY C 455 80.141 117.808 127.281 1.00 87.39 D C +ATOM 58 O GLY C 455 79.867 118.064 126.104 1.00 87.39 D O +ATOM 59 N GLN C 456 81.372 117.943 127.777 1.00 80.50 D N +ATOM 60 CA GLN C 456 82.457 118.418 126.927 1.00 80.50 D C +ATOM 61 C GLN C 456 82.890 117.342 125.944 1.00 80.50 D C +ATOM 62 O GLN C 456 83.088 117.620 124.756 1.00 80.50 D O +ATOM 63 CB GLN C 456 83.640 118.860 127.784 1.00 80.50 D C +ATOM 64 CG GLN C 456 83.290 119.858 128.872 1.00 80.50 D C +ATOM 65 CD GLN C 456 83.485 121.296 128.437 1.00 80.50 D C +ATOM 66 NE2 GLN C 456 83.739 122.173 129.398 1.00 80.50 D N +ATOM 67 OE1 GLN C 456 83.413 121.615 127.252 1.00 80.50 D O +ATOM 68 N ILE C 457 83.026 116.114 126.417 1.00 74.17 D N +ATOM 69 CA ILE C 457 83.470 115.007 125.584 1.00 74.17 D C +ATOM 70 C ILE C 457 82.311 114.521 124.725 1.00 74.17 D C +ATOM 71 O ILE C 457 81.155 114.505 125.158 1.00 74.17 D O +ATOM 72 CB ILE C 457 84.065 113.893 126.467 1.00 74.17 D C +ATOM 73 CG1 ILE C 457 84.747 112.820 125.625 1.00 74.17 D C +ATOM 74 CG2 ILE C 457 83.047 113.312 127.440 1.00 74.17 D C +ATOM 75 CD1 ILE C 457 85.806 113.352 124.718 1.00 74.17 D C +ATOM 76 N THR C 458 82.601 114.201 123.467 1.00 71.13 D N +ATOM 77 CA THR C 458 81.593 113.751 122.510 1.00 71.13 D C +ATOM 78 C THR C 458 82.011 112.376 122.009 1.00 71.13 D C +ATOM 79 O THR C 458 82.872 112.271 121.132 1.00 71.13 D O +ATOM 80 CB THR C 458 81.459 114.715 121.338 1.00 71.13 D C +ATOM 81 CG2 THR C 458 81.434 116.153 121.804 1.00 71.13 D C +ATOM 82 OG1 THR C 458 82.581 114.548 120.472 1.00 71.13 D O +ATOM 83 N VAL C 459 81.401 111.325 122.554 1.00 69.00 D N +ATOM 84 CA VAL C 459 81.791 109.967 122.202 1.00 69.00 D C +ATOM 85 C VAL C 459 81.324 109.657 120.788 1.00 69.00 D C +ATOM 86 O VAL C 459 80.234 110.063 120.373 1.00 69.00 D O +ATOM 87 CB VAL C 459 81.212 108.975 123.225 1.00 69.00 D C +ATOM 88 CG1 VAL C 459 81.633 107.538 122.940 1.00 69.00 D C +ATOM 89 CG2 VAL C 459 81.622 109.378 124.616 1.00 69.00 D C +ATOM 90 N GLY C 460 82.167 108.966 120.030 1.00 77.46 D N +ATOM 91 CA GLY C 460 81.824 108.556 118.686 1.00 77.46 D C +ATOM 92 C GLY C 460 81.832 107.053 118.520 1.00 77.46 D C +ATOM 93 O GLY C 460 81.093 106.342 119.205 1.00 77.46 D O +ATOM 94 N GLN C 461 82.675 106.561 117.622 1.00 80.18 D N +ATOM 95 CA GLN C 461 82.659 105.154 117.261 1.00 80.18 D C +ATOM 96 C GLN C 461 83.244 104.299 118.368 1.00 80.18 D C +ATOM 97 O GLN C 461 84.149 104.716 119.091 1.00 80.18 D O +ATOM 98 CB GLN C 461 83.458 104.923 115.984 1.00 80.18 D C +ATOM 99 CG GLN C 461 83.010 105.762 114.811 1.00 80.18 D C +ATOM 100 CD GLN C 461 83.751 107.073 114.713 1.00 80.18 D C +ATOM 101 NE2 GLN C 461 84.351 107.324 113.559 1.00 80.18 D N +ATOM 102 OE1 GLN C 461 83.785 107.854 115.666 1.00 80.18 D O +ATOM 103 N ARG C 462 82.722 103.089 118.498 1.00 89.62 D N +ATOM 104 CA ARG C 462 83.375 102.119 119.354 1.00 89.62 D C +ATOM 105 C ARG C 462 84.563 101.525 118.617 1.00 89.62 D C +ATOM 106 O ARG C 462 84.631 101.550 117.385 1.00 89.62 D O +ATOM 107 CB ARG C 462 82.412 101.017 119.782 1.00 89.62 D C +ATOM 108 CG ARG C 462 82.056 100.056 118.686 1.00 89.62 D C +ATOM 109 CD ARG C 462 81.379 98.837 119.246 1.00 89.62 D C +ATOM 110 NE ARG C 462 82.296 98.015 120.019 1.00 89.62 D N +ATOM 111 CZ ARG C 462 82.002 96.796 120.450 1.00 89.62 D C +ATOM 112 NH1 ARG C 462 82.889 96.103 121.144 1.00 89.62 D N1+ +ATOM 113 NH2 ARG C 462 80.820 96.268 120.181 1.00 89.62 D N +ATOM 114 N ILE C 463 85.528 101.029 119.386 1.00 85.98 D N +ATOM 115 CA ILE C 463 86.737 100.419 118.850 1.00 85.98 D C +ATOM 116 C ILE C 463 86.923 99.007 119.383 1.00 85.98 D C +ATOM 117 O ILE C 463 87.105 98.058 118.615 1.00 85.98 D O +ATOM 118 CB ILE C 463 87.980 101.284 119.140 1.00 85.98 D C +ATOM 119 CG1 ILE C 463 87.906 102.596 118.364 1.00 85.98 D C +ATOM 120 CG2 ILE C 463 89.225 100.561 118.744 1.00 85.98 D C +ATOM 121 CD1 ILE C 463 89.126 103.473 118.509 1.00 85.98 D C +ATOM 122 N GLY C 464 86.856 98.841 120.695 1.00 95.87 D N +ATOM 123 CA GLY C 464 86.950 97.514 121.258 1.00 95.87 D C +ATOM 124 C GLY C 464 86.352 97.415 122.641 1.00 95.87 D C +ATOM 125 O GLY C 464 86.475 98.343 123.445 1.00 95.87 D O +ATOM 126 N SER C 465 85.668 96.305 122.913 1.00108.49 D N +ATOM 127 CA SER C 465 85.176 95.975 124.252 1.00108.49 D C +ATOM 128 C SER C 465 85.370 94.474 124.443 1.00108.49 D C +ATOM 129 O SER C 465 84.478 93.676 124.145 1.00108.49 D O +ATOM 130 CB SER C 465 83.724 96.384 124.436 1.00108.49 D C +ATOM 131 OG SER C 465 83.378 96.382 125.807 1.00108.49 D O +ATOM 132 N GLY C 466 86.538 94.098 124.945 1.00116.84 D N +ATOM 133 CA GLY C 466 86.845 92.703 125.174 1.00116.84 D C +ATOM 134 C GLY C 466 87.120 92.401 126.630 1.00116.84 D C +ATOM 135 O GLY C 466 86.202 92.373 127.454 1.00116.84 D O +ATOM 136 N SER C 467 88.393 92.172 126.952 1.00123.40 D N +ATOM 137 CA SER C 467 88.820 91.855 128.314 1.00123.40 D C +ATOM 138 C SER C 467 88.952 93.156 129.099 1.00123.40 D C +ATOM 139 O SER C 467 90.038 93.716 129.261 1.00123.40 D O +ATOM 140 CB SER C 467 90.129 91.077 128.296 1.00123.40 D C +ATOM 141 OG SER C 467 90.122 90.080 127.290 1.00123.40 D O +ATOM 142 N PHE C 468 87.799 93.664 129.543 1.00116.63 D N +ATOM 143 CA PHE C 468 87.593 94.827 130.408 1.00116.63 D C +ATOM 144 C PHE C 468 87.982 96.159 129.781 1.00116.63 D C +ATOM 145 O PHE C 468 87.821 97.197 130.430 1.00116.63 D O +ATOM 146 CB PHE C 468 88.323 94.703 131.751 1.00116.63 D C +ATOM 147 CG PHE C 468 87.715 93.705 132.675 1.00116.63 D C +ATOM 148 CD1 PHE C 468 86.415 93.269 132.486 1.00116.63 D C +ATOM 149 CD2 PHE C 468 88.439 93.213 133.746 1.00116.63 D C +ATOM 150 CE1 PHE C 468 85.852 92.353 133.343 1.00116.63 D C +ATOM 151 CE2 PHE C 468 87.882 92.297 134.611 1.00116.63 D C +ATOM 152 CZ PHE C 468 86.587 91.865 134.410 1.00116.63 D C +ATOM 153 N GLY C 469 88.485 96.176 128.557 1.00102.88 D N +ATOM 154 CA GLY C 469 88.802 97.435 127.935 1.00102.88 D C +ATOM 155 C GLY C 469 87.713 97.854 126.981 1.00102.88 D C +ATOM 156 O GLY C 469 87.676 97.389 125.842 1.00102.88 D O +ATOM 157 N THR C 470 86.823 98.729 127.435 1.00102.54 D N +ATOM 158 CA THR C 470 85.722 99.216 126.610 1.00102.54 D C +ATOM 159 C THR C 470 86.103 100.567 126.012 1.00102.54 D C +ATOM 160 O THR C 470 85.584 101.616 126.385 1.00102.54 D O +ATOM 161 CB THR C 470 84.454 99.325 127.439 1.00102.54 D C +ATOM 162 CG2 THR C 470 84.370 98.160 128.399 1.00102.54 D C +ATOM 163 OG1 THR C 470 84.508 100.532 128.204 1.00102.54 D O +ATOM 164 N VAL C 471 87.040 100.524 125.082 1.00 87.13 D N +ATOM 165 CA VAL C 471 87.606 101.754 124.549 1.00 87.13 D C +ATOM 166 C VAL C 471 86.664 102.338 123.509 1.00 87.13 D C +ATOM 167 O VAL C 471 85.855 101.630 122.901 1.00 87.13 D O +ATOM 168 CB VAL C 471 89.007 101.486 123.978 1.00 87.13 D C +ATOM 169 CG1 VAL C 471 89.825 100.745 124.992 1.00 87.13 D C +ATOM 170 CG2 VAL C 471 88.915 100.671 122.735 1.00 87.13 D C +ATOM 171 N TYR C 472 86.724 103.655 123.339 1.00 80.28 D N +ATOM 172 CA TYR C 472 85.854 104.348 122.404 1.00 80.28 D C +ATOM 173 C TYR C 472 86.653 105.432 121.704 1.00 80.28 D C +ATOM 174 O TYR C 472 87.866 105.548 121.875 1.00 80.28 D O +ATOM 175 CB TYR C 472 84.633 104.947 123.108 1.00 80.28 D C +ATOM 176 CG TYR C 472 83.514 103.965 123.376 1.00 80.28 D C +ATOM 177 CD1 TYR C 472 83.551 103.126 124.479 1.00 80.28 D C +ATOM 178 CD2 TYR C 472 82.414 103.890 122.538 1.00 80.28 D C +ATOM 179 CE1 TYR C 472 82.547 102.229 124.729 1.00 80.28 D C +ATOM 180 CE2 TYR C 472 81.397 102.997 122.784 1.00 80.28 D C +ATOM 181 CZ TYR C 472 81.472 102.173 123.883 1.00 80.28 D C +ATOM 182 OH TYR C 472 80.466 101.279 124.139 1.00 80.28 D O +ATOM 183 N LYS C 473 85.960 106.227 120.907 1.00 64.77 D N +ATOM 184 CA LYS C 473 86.529 107.365 120.209 1.00 64.77 D C +ATOM 185 C LYS C 473 85.864 108.636 120.716 1.00 64.77 D C +ATOM 186 O LYS C 473 84.668 108.649 121.005 1.00 64.77 D O +ATOM 187 CB LYS C 473 86.310 107.216 118.704 1.00 64.77 D C +ATOM 188 CG LYS C 473 86.752 108.376 117.851 1.00 64.77 D C +ATOM 189 CD LYS C 473 88.239 108.458 117.800 1.00 64.77 D C +ATOM 190 CE LYS C 473 88.770 107.252 117.078 1.00 64.77 D C +ATOM 191 NZ LYS C 473 88.315 107.243 115.667 1.00 64.77 D N1+ +ATOM 192 N GLY C 474 86.640 109.708 120.841 1.00 55.28 D N +ATOM 193 CA GLY C 474 86.103 110.997 121.212 1.00 55.28 D C +ATOM 194 C GLY C 474 86.478 112.040 120.180 1.00 55.28 D C +ATOM 195 O GLY C 474 87.121 111.741 119.177 1.00 55.28 D O +ATOM 196 N LYS C 475 86.050 113.268 120.444 1.00 59.86 D N +ATOM 197 CA LYS C 475 86.395 114.360 119.546 1.00 59.86 D C +ATOM 198 C LYS C 475 86.739 115.656 120.266 1.00 59.86 D C +ATOM 199 O LYS C 475 86.830 116.696 119.606 1.00 59.86 D O +ATOM 200 CB LYS C 475 85.256 114.647 118.565 1.00 59.86 D C +ATOM 201 CG LYS C 475 85.064 113.651 117.434 1.00 59.86 D C +ATOM 202 CD LYS C 475 84.010 114.151 116.452 1.00 59.86 D C +ATOM 203 CE LYS C 475 82.694 114.461 117.148 1.00 59.86 D C +ATOM 204 NZ LYS C 475 81.838 115.361 116.334 1.00 59.86 D N1+ +ATOM 205 N TRP C 476 86.912 115.648 121.582 1.00 57.89 D N +ATOM 206 CA TRP C 476 87.138 116.895 122.297 1.00 57.89 D C +ATOM 207 C TRP C 476 88.556 117.372 122.060 1.00 57.89 D C +ATOM 208 O TRP C 476 89.508 116.713 122.482 1.00 57.89 D O +ATOM 209 CB TRP C 476 86.895 116.736 123.790 1.00 57.89 D C +ATOM 210 CG TRP C 476 87.433 117.884 124.587 1.00 57.89 D C +ATOM 211 CD1 TRP C 476 87.223 119.215 124.363 1.00 57.89 D C +ATOM 212 CD2 TRP C 476 88.259 117.802 125.743 1.00 57.89 D C +ATOM 213 CE2 TRP C 476 88.521 119.117 126.163 1.00 57.89 D C +ATOM 214 CE3 TRP C 476 88.805 116.745 126.465 1.00 57.89 D C +ATOM 215 NE1 TRP C 476 87.876 119.962 125.304 1.00 57.89 D N +ATOM 216 CZ2 TRP C 476 89.302 119.399 127.265 1.00 57.89 D C +ATOM 217 CZ3 TRP C 476 89.579 117.027 127.556 1.00 57.89 D C +ATOM 218 CH2 TRP C 476 89.824 118.342 127.947 1.00 57.89 D C +ATOM 219 N HIS C 477 88.672 118.528 121.406 1.00 52.55 D N +ATOM 220 CA HIS C 477 89.922 119.251 121.190 1.00 52.55 D C +ATOM 221 C HIS C 477 90.936 118.413 120.415 1.00 52.55 D C +ATOM 222 O HIS C 477 92.026 118.102 120.886 1.00 52.55 D O +ATOM 223 CB HIS C 477 90.508 119.743 122.511 1.00 52.55 D C +ATOM 224 CG HIS C 477 89.825 120.946 123.058 1.00 52.55 D C +ATOM 225 CD2 HIS C 477 88.736 121.620 122.632 1.00 52.55 D C +ATOM 226 ND1 HIS C 477 90.256 121.591 124.194 1.00 52.55 D N +ATOM 227 CE1 HIS C 477 89.465 122.615 124.443 1.00 52.55 D C +ATOM 228 NE2 HIS C 477 88.532 122.653 123.512 1.00 52.55 D N +ATOM 229 N GLY C 478 90.555 118.055 119.206 1.00 52.92 D N +ATOM 230 CA GLY C 478 91.261 117.020 118.493 1.00 52.92 D C +ATOM 231 C GLY C 478 90.804 115.648 118.948 1.00 52.92 D C +ATOM 232 O GLY C 478 90.172 115.485 119.989 1.00 52.92 D O +ATOM 233 N ASP C 479 91.101 114.651 118.127 1.00 64.86 D N +ATOM 234 CA ASP C 479 90.619 113.309 118.409 1.00 64.86 D C +ATOM 235 C ASP C 479 91.312 112.754 119.643 1.00 64.86 D C +ATOM 236 O ASP C 479 92.530 112.864 119.784 1.00 64.86 D O +ATOM 237 CB ASP C 479 90.842 112.394 117.207 1.00 64.86 D C +ATOM 238 CG ASP C 479 89.579 112.188 116.384 1.00 64.86 D C +ATOM 239 OD1 ASP C 479 88.585 112.901 116.630 1.00 64.86 D O +ATOM 240 OD2 ASP C 479 89.573 111.300 115.506 1.00 64.86 D O1- +ATOM 241 N VAL C 480 90.519 112.241 120.580 1.00 53.84 D N +ATOM 242 CA VAL C 480 91.019 111.598 121.781 1.00 53.84 D C +ATOM 243 C VAL C 480 90.386 110.222 121.861 1.00 53.84 D C +ATOM 244 O VAL C 480 89.475 109.892 121.109 1.00 53.84 D O +ATOM 245 CB VAL C 480 90.701 112.398 123.053 1.00 53.84 D C +ATOM 246 CG1 VAL C 480 91.094 113.833 122.889 1.00 53.84 D C +ATOM 247 CG2 VAL C 480 89.244 112.306 123.378 1.00 53.84 D C +ATOM 248 N ALA C 481 90.880 109.414 122.780 1.00 57.02 D N +ATOM 249 CA ALA C 481 90.237 108.152 123.085 1.00 57.02 D C +ATOM 250 C ALA C 481 89.671 108.209 124.490 1.00 57.02 D C +ATOM 251 O ALA C 481 90.009 109.086 125.283 1.00 57.02 D O +ATOM 252 CB ALA C 481 91.205 106.978 122.960 1.00 57.02 D C +ATOM 253 N VAL C 482 88.782 107.269 124.783 1.00 72.49 D N +ATOM 254 CA VAL C 482 88.084 107.200 126.059 1.00 72.49 D C +ATOM 255 C VAL C 482 87.897 105.732 126.401 1.00 72.49 D C +ATOM 256 O VAL C 482 87.366 104.965 125.592 1.00 72.49 D O +ATOM 257 CB VAL C 482 86.719 107.921 126.014 1.00 72.49 D C +ATOM 258 CG1 VAL C 482 85.819 107.452 127.134 1.00 72.49 D C +ATOM 259 CG2 VAL C 482 86.878 109.425 126.117 1.00 72.49 D C +ATOM 260 N LYS C 483 88.350 105.333 127.581 1.00 79.45 D N +ATOM 261 CA LYS C 483 88.010 104.033 128.131 1.00 79.45 D C +ATOM 262 C LYS C 483 86.963 104.227 129.213 1.00 79.45 D C +ATOM 263 O LYS C 483 87.162 105.018 130.138 1.00 79.45 D O +ATOM 264 CB LYS C 483 89.236 103.333 128.707 1.00 79.45 D C +ATOM 265 CG LYS C 483 88.925 101.958 129.244 1.00 79.45 D C +ATOM 266 CD LYS C 483 90.148 101.291 129.814 1.00 79.45 D C +ATOM 267 CE LYS C 483 89.773 99.974 130.448 1.00 79.45 D C +ATOM 268 NZ LYS C 483 90.914 99.365 131.168 1.00 79.45 D N1+ +ATOM 269 N MET C 484 85.850 103.517 129.092 1.00 95.75 D N +ATOM 270 CA MET C 484 84.757 103.619 130.042 1.00 95.75 D C +ATOM 271 C MET C 484 84.560 102.288 130.745 1.00 95.75 D C +ATOM 272 O MET C 484 85.090 101.255 130.332 1.00 95.75 D O +ATOM 273 CB MET C 484 83.458 104.037 129.348 1.00 95.75 D C +ATOM 274 CG MET C 484 83.295 105.526 129.187 1.00 95.75 D C +ATOM 275 SD MET C 484 81.794 105.930 128.288 1.00 95.75 D S +ATOM 276 CE MET C 484 80.634 104.868 129.132 1.00 95.75 D C +ATOM 277 N LEU C 485 83.772 102.320 131.811 1.00111.63 D N +ATOM 278 CA LEU C 485 83.425 101.102 132.521 1.00111.63 D C +ATOM 279 C LEU C 485 82.391 100.318 131.730 1.00111.63 D C +ATOM 280 O LEU C 485 81.499 100.895 131.101 1.00111.63 D O +ATOM 281 CB LEU C 485 82.881 101.420 133.912 1.00111.63 D C +ATOM 282 CG LEU C 485 83.752 102.284 134.819 1.00111.63 D C +ATOM 283 CD1 LEU C 485 83.161 102.332 136.210 1.00111.63 D C +ATOM 284 CD2 LEU C 485 85.174 101.760 134.866 1.00111.63 D C +ATOM 285 N ASN C 486 82.524 98.992 131.754 1.00123.08 D N +ATOM 286 CA ASN C 486 81.562 98.142 131.063 1.00123.08 D C +ATOM 287 C ASN C 486 80.221 98.148 131.785 1.00123.08 D C +ATOM 288 O ASN C 486 79.210 98.610 131.245 1.00123.08 D O +ATOM 289 CB ASN C 486 82.110 96.719 130.952 1.00123.08 D C +ATOM 290 N VAL C 487 80.200 97.649 133.019 1.00137.91 D N +ATOM 291 CA VAL C 487 78.979 97.670 133.806 1.00137.91 D C +ATOM 292 C VAL C 487 78.737 99.082 134.324 1.00137.91 D C +ATOM 293 O VAL C 487 79.650 99.915 134.388 1.00137.91 D O +ATOM 294 CB VAL C 487 79.058 96.657 134.961 1.00137.91 D C +ATOM 295 N THR C 488 77.486 99.359 134.685 1.00144.53 D N +ATOM 296 CA THR C 488 77.124 100.675 135.190 1.00144.53 D C +ATOM 297 C THR C 488 77.504 100.876 136.651 1.00144.53 D C +ATOM 298 O THR C 488 77.682 102.021 137.076 1.00144.53 D O +ATOM 299 CB THR C 488 75.625 100.900 135.015 1.00144.53 D C +ATOM 300 CG2 THR C 488 75.236 100.700 133.561 1.00144.53 D C +ATOM 301 OG1 THR C 488 74.909 99.965 135.829 1.00144.53 D O +ATOM 302 N ALA C 489 77.633 99.803 137.425 1.00144.04 D N +ATOM 303 CA ALA C 489 77.934 99.929 138.841 1.00144.04 D C +ATOM 304 C ALA C 489 79.379 99.540 139.099 1.00144.04 D C +ATOM 305 O ALA C 489 79.740 98.373 138.891 1.00144.04 D O +ATOM 306 CB ALA C 489 76.996 99.055 139.668 1.00144.04 D C +ATOM 307 N PRO C 490 80.240 100.461 139.540 1.00143.79 D N +ATOM 308 CA PRO C 490 81.609 100.079 139.912 1.00143.79 D C +ATOM 309 C PRO C 490 81.620 99.324 141.232 1.00143.79 D C +ATOM 310 O PRO C 490 81.165 99.832 142.259 1.00143.79 D O +ATOM 311 CB PRO C 490 82.333 101.426 140.028 1.00143.79 D C +ATOM 312 CG PRO C 490 81.260 102.425 140.273 1.00143.79 D C +ATOM 313 CD PRO C 490 80.047 101.920 139.550 1.00143.79 D C +ATOM 314 N THR C 491 82.151 98.106 141.204 1.00144.84 D N +ATOM 315 CA THR C 491 82.342 97.343 142.422 1.00144.84 D C +ATOM 316 C THR C 491 83.549 97.926 143.167 1.00144.84 D C +ATOM 317 O THR C 491 84.290 98.737 142.605 1.00144.84 D O +ATOM 318 CB THR C 491 82.523 95.859 142.070 1.00144.84 D C +ATOM 319 CG2 THR C 491 83.944 95.559 141.658 1.00144.84 D C +ATOM 320 OG1 THR C 491 82.210 95.033 143.196 1.00144.84 D O +ATOM 321 N PRO C 492 83.742 97.576 144.467 1.00145.38 D N +ATOM 322 CA PRO C 492 84.948 98.018 145.193 1.00145.38 D C +ATOM 323 C PRO C 492 86.311 97.727 144.572 1.00145.38 D C +ATOM 324 O PRO C 492 87.305 98.340 144.973 1.00145.38 D O +ATOM 325 CB PRO C 492 84.805 97.283 146.526 1.00145.38 D C +ATOM 326 CG PRO C 492 83.348 97.334 146.776 1.00145.38 D C +ATOM 327 CD PRO C 492 82.665 97.259 145.426 1.00145.38 D C +ATOM 328 N GLN C 493 86.384 96.811 143.609 1.00142.96 D N +ATOM 329 CA GLN C 493 87.602 96.654 142.823 1.00142.96 D C +ATOM 330 C GLN C 493 87.671 97.650 141.672 1.00142.96 D C +ATOM 331 O GLN C 493 88.763 98.121 141.339 1.00142.96 D O +ATOM 332 CB GLN C 493 87.698 95.223 142.289 1.00142.96 D C +ATOM 333 CG GLN C 493 88.124 94.193 143.328 1.00142.96 D C +ATOM 334 CD GLN C 493 86.994 93.773 144.252 1.00142.96 D C +ATOM 335 NE2 GLN C 493 87.318 92.953 145.243 1.00142.96 D N +ATOM 336 OE1 GLN C 493 85.848 94.186 144.082 1.00142.96 D O +ATOM 337 N GLN C 494 86.527 97.982 141.062 1.00130.41 D N +ATOM 338 CA GLN C 494 86.525 98.919 139.943 1.00130.41 D C +ATOM 339 C GLN C 494 86.818 100.337 140.403 1.00130.41 D C +ATOM 340 O GLN C 494 87.562 101.065 139.738 1.00130.41 D O +ATOM 341 CB GLN C 494 85.185 98.888 139.209 1.00130.41 D C +ATOM 342 CG GLN C 494 84.755 97.536 138.706 1.00130.41 D C +ATOM 343 CD GLN C 494 85.888 96.750 138.106 1.00130.41 D C +ATOM 344 NE2 GLN C 494 86.326 97.154 136.924 1.00130.41 D N +ATOM 345 OE1 GLN C 494 86.363 95.782 138.695 1.00130.41 D O +ATOM 346 N LEU C 495 86.224 100.756 141.521 1.00119.06 D N +ATOM 347 CA LEU C 495 86.463 102.108 142.007 1.00119.06 D C +ATOM 348 C LEU C 495 87.890 102.273 142.499 1.00119.06 D C +ATOM 349 O LEU C 495 88.487 103.337 142.313 1.00119.06 D O +ATOM 350 CB LEU C 495 85.472 102.453 143.114 1.00119.06 D C +ATOM 351 CG LEU C 495 85.542 103.857 143.726 1.00119.06 D C +ATOM 352 CD1 LEU C 495 85.555 104.940 142.660 1.00119.06 D C +ATOM 353 CD2 LEU C 495 84.384 104.073 144.688 1.00119.06 D C +ATOM 354 N GLN C 496 88.463 101.226 143.092 1.00118.48 D N +ATOM 355 CA GLN C 496 89.861 101.293 143.502 1.00118.48 D C +ATOM 356 C GLN C 496 90.799 101.278 142.304 1.00118.48 D C +ATOM 357 O GLN C 496 91.867 101.896 142.352 1.00118.48 D O +ATOM 358 CB GLN C 496 90.185 100.142 144.451 1.00118.48 D C +ATOM 359 CG GLN C 496 89.757 100.400 145.880 1.00118.48 D C +ATOM 360 CD GLN C 496 90.609 101.451 146.558 1.00118.48 D C +ATOM 361 NE2 GLN C 496 90.110 102.680 146.609 1.00118.48 D N +ATOM 362 OE1 GLN C 496 91.705 101.160 147.035 1.00118.48 D O +ATOM 363 N ALA C 497 90.414 100.590 141.227 1.00110.74 D N +ATOM 364 CA ALA C 497 91.230 100.579 140.020 1.00110.74 D C +ATOM 365 C ALA C 497 91.258 101.947 139.363 1.00110.74 D C +ATOM 366 O ALA C 497 92.294 102.365 138.838 1.00110.74 D O +ATOM 367 CB ALA C 497 90.708 99.537 139.037 1.00110.74 D C +ATOM 368 N PHE C 498 90.131 102.658 139.383 1.00100.00 D N +ATOM 369 CA PHE C 498 90.111 104.001 138.819 1.00100.00 D C +ATOM 370 C PHE C 498 90.805 104.991 139.740 1.00100.00 D C +ATOM 371 O PHE C 498 91.435 105.941 139.269 1.00100.00 D O +ATOM 372 CB PHE C 498 88.676 104.444 138.543 1.00100.00 D C +ATOM 373 CG PHE C 498 88.571 105.814 137.939 1.00100.00 D C +ATOM 374 CD1 PHE C 498 88.835 106.015 136.601 1.00100.00 D C +ATOM 375 CD2 PHE C 498 88.202 106.905 138.709 1.00100.00 D C +ATOM 376 CE1 PHE C 498 88.737 107.285 136.040 1.00100.00 D C +ATOM 377 CE2 PHE C 498 88.104 108.176 138.153 1.00100.00 D C +ATOM 378 CZ PHE C 498 88.373 108.363 136.819 1.00100.00 D C +ATOM 379 N LYS C 499 90.720 104.782 141.052 1.00104.08 D N +ATOM 380 CA LYS C 499 91.254 105.767 141.983 1.00104.08 D C +ATOM 381 C LYS C 499 92.748 105.623 142.231 1.00104.08 D C +ATOM 382 O LYS C 499 93.290 106.356 143.065 1.00104.08 D O +ATOM 383 CB LYS C 499 90.504 105.714 143.315 1.00104.08 D C +ATOM 384 CG LYS C 499 89.137 106.408 143.304 1.00104.08 D C +ATOM 385 CD LYS C 499 89.129 107.696 142.475 1.00104.08 D C +ATOM 386 CE LYS C 499 89.717 108.884 143.224 1.00104.08 D C +ATOM 387 NZ LYS C 499 90.075 109.987 142.286 1.00104.08 D N1+ +ATOM 388 N ASN C 500 93.423 104.701 141.554 1.00103.72 D N +ATOM 389 CA ASN C 500 94.876 104.727 141.443 1.00103.72 D C +ATOM 390 C ASN C 500 95.337 105.116 140.053 1.00103.72 D C +ATOM 391 O ASN C 500 96.329 105.832 139.908 1.00103.72 D O +ATOM 392 CB ASN C 500 95.473 103.363 141.809 1.00103.72 D C +ATOM 393 CG ASN C 500 94.823 102.215 141.062 1.00103.72 D C +ATOM 394 ND2 ASN C 500 94.069 101.398 141.780 1.00103.72 D N +ATOM 395 OD1 ASN C 500 95.006 102.057 139.856 1.00103.72 D O +ATOM 396 N GLU C 501 94.611 104.664 139.032 1.00 99.49 D N +ATOM 397 CA GLU C 501 94.981 104.948 137.658 1.00 99.49 D C +ATOM 398 C GLU C 501 94.741 106.396 137.287 1.00 99.49 D C +ATOM 399 O GLU C 501 95.343 106.879 136.327 1.00 99.49 D O +ATOM 400 CB GLU C 501 94.218 104.035 136.710 1.00 99.49 D C +ATOM 401 CG GLU C 501 94.825 102.662 136.589 1.00 99.49 D C +ATOM 402 CD GLU C 501 94.292 101.906 135.403 1.00 99.49 D C +ATOM 403 OE1 GLU C 501 93.402 101.056 135.593 1.00 99.49 D O +ATOM 404 OE2 GLU C 501 94.755 102.170 134.277 1.00 99.49 D O1- +ATOM 405 N VAL C 502 93.879 107.103 138.016 1.00 86.87 D N +ATOM 406 CA VAL C 502 93.801 108.534 137.801 1.00 86.87 D C +ATOM 407 C VAL C 502 95.003 109.211 138.439 1.00 86.87 D C +ATOM 408 O VAL C 502 95.398 110.301 138.021 1.00 86.87 D O +ATOM 409 CB VAL C 502 92.463 109.085 138.333 1.00 86.87 D C +ATOM 410 CG1 VAL C 502 92.381 109.010 139.855 1.00 86.87 D C +ATOM 411 CG2 VAL C 502 92.190 110.487 137.814 1.00 86.87 D C +ATOM 412 N GLY C 503 95.640 108.557 139.411 1.00 88.80 D N +ATOM 413 CA GLY C 503 96.823 109.126 140.018 1.00 88.80 D C +ATOM 414 C GLY C 503 98.106 108.732 139.327 1.00 88.80 D C +ATOM 415 O GLY C 503 99.064 109.511 139.314 1.00 88.80 D O +ATOM 416 N VAL C 504 98.159 107.530 138.751 1.00 87.50 D N +ATOM 417 CA VAL C 504 99.405 107.117 138.118 1.00 87.50 D C +ATOM 418 C VAL C 504 99.585 107.826 136.784 1.00 87.50 D C +ATOM 419 O VAL C 504 100.716 108.053 136.350 1.00 87.50 D O +ATOM 420 CB VAL C 504 99.480 105.582 137.990 1.00 87.50 D C +ATOM 421 CG1 VAL C 504 98.607 105.055 136.879 1.00 87.50 D C +ATOM 422 CG2 VAL C 504 100.917 105.130 137.801 1.00 87.50 D C +ATOM 423 N LEU C 505 98.504 108.244 136.139 1.00 79.48 D N +ATOM 424 CA LEU C 505 98.652 109.073 134.960 1.00 79.48 D C +ATOM 425 C LEU C 505 98.704 110.549 135.305 1.00 79.48 D C +ATOM 426 O LEU C 505 98.920 111.370 134.410 1.00 79.48 D O +ATOM 427 CB LEU C 505 97.527 108.805 133.957 1.00 79.48 D C +ATOM 428 CG LEU C 505 97.755 107.602 133.034 1.00 79.48 D C +ATOM 429 CD1 LEU C 505 97.244 106.312 133.645 1.00 79.48 D C +ATOM 430 CD2 LEU C 505 97.151 107.817 131.661 1.00 79.48 D C +ATOM 431 N ARG C 506 98.504 110.909 136.571 1.00 82.90 D N +ATOM 432 CA ARG C 506 98.831 112.264 136.985 1.00 82.90 D C +ATOM 433 C ARG C 506 100.328 112.484 136.934 1.00 82.90 D C +ATOM 434 O ARG C 506 100.793 113.574 136.589 1.00 82.90 D O +ATOM 435 CB ARG C 506 98.340 112.540 138.404 1.00 82.90 D C +ATOM 436 CG ARG C 506 96.937 113.072 138.569 1.00 82.90 D C +ATOM 437 CD ARG C 506 96.499 112.820 140.000 1.00 82.90 D C +ATOM 438 NE ARG C 506 95.053 112.791 140.172 1.00 82.90 D N +ATOM 439 CZ ARG C 506 94.451 112.364 141.276 1.00 82.90 D C +ATOM 440 NH1 ARG C 506 95.174 111.928 142.296 1.00 82.90 D N1+ +ATOM 441 NH2 ARG C 506 93.129 112.369 141.366 1.00 82.90 D N +ATOM 442 N LYS C 507 101.093 111.456 137.269 1.00 76.77 D N +ATOM 443 CA LYS C 507 102.471 111.637 137.678 1.00 76.77 D C +ATOM 444 C LYS C 507 103.469 111.560 136.538 1.00 76.77 D C +ATOM 445 O LYS C 507 104.651 111.813 136.772 1.00 76.77 D O +ATOM 446 CB LYS C 507 102.834 110.605 138.739 1.00 76.77 D C +ATOM 447 CG LYS C 507 102.141 110.826 140.061 1.00 76.77 D C +ATOM 448 CD LYS C 507 102.566 112.142 140.689 1.00 76.77 D C +ATOM 449 CE LYS C 507 101.956 112.324 142.078 1.00 76.77 D C +ATOM 450 NZ LYS C 507 100.465 112.286 142.080 1.00 76.77 D N1+ +ATOM 451 N THR C 508 103.047 111.231 135.320 1.00 60.88 D N +ATOM 452 CA THR C 508 103.972 110.983 134.217 1.00 60.88 D C +ATOM 453 C THR C 508 103.865 112.084 133.176 1.00 60.88 D C +ATOM 454 O THR C 508 102.844 112.210 132.499 1.00 60.88 D O +ATOM 455 CB THR C 508 103.702 109.635 133.570 1.00 60.88 D C +ATOM 456 CG2 THR C 508 103.436 108.589 134.620 1.00 60.88 D C +ATOM 457 OG1 THR C 508 102.567 109.751 132.708 1.00 60.88 D O +ATOM 458 N ARG C 509 104.929 112.865 133.034 1.00 59.15 D N +ATOM 459 CA ARG C 509 105.046 113.865 131.979 1.00 59.15 D C +ATOM 460 C ARG C 509 106.330 113.577 131.213 1.00 59.15 D C +ATOM 461 O ARG C 509 107.389 114.109 131.556 1.00 59.15 D O +ATOM 462 CB ARG C 509 105.062 115.266 132.535 1.00 59.15 D C +ATOM 463 CG ARG C 509 104.021 115.552 133.557 1.00 59.15 D C +ATOM 464 CD ARG C 509 104.050 117.020 133.848 1.00 59.15 D C +ATOM 465 NE ARG C 509 103.760 117.801 132.654 1.00 59.15 D N +ATOM 466 CZ ARG C 509 102.749 118.651 132.559 1.00 59.15 D C +ATOM 467 NH1 ARG C 509 101.945 118.836 133.590 1.00 59.15 D N1+ +ATOM 468 NH2 ARG C 509 102.547 119.319 131.442 1.00 59.15 D N +ATOM 469 N HIS C 510 106.240 112.752 130.174 1.00 56.05 D N +ATOM 470 CA HIS C 510 107.375 112.513 129.297 1.00 56.05 D C +ATOM 471 C HIS C 510 106.836 112.161 127.923 1.00 56.05 D C +ATOM 472 O HIS C 510 105.821 111.467 127.815 1.00 56.05 D O +ATOM 473 CB HIS C 510 108.286 111.405 129.840 1.00 56.05 D C +ATOM 474 CG HIS C 510 109.561 111.223 129.076 1.00 56.05 D C +ATOM 475 CD2 HIS C 510 110.301 112.094 128.352 1.00 56.05 D C +ATOM 476 ND1 HIS C 510 110.220 110.015 129.009 1.00 56.05 D N +ATOM 477 CE1 HIS C 510 111.305 110.147 128.270 1.00 56.05 D C +ATOM 478 NE2 HIS C 510 111.377 111.399 127.860 1.00 56.05 D N +ATOM 479 N VAL C 511 107.527 112.664 126.892 1.00 51.28 D N +ATOM 480 CA VAL C 511 107.090 112.548 125.501 1.00 51.28 D C +ATOM 481 C VAL C 511 106.919 111.093 125.089 1.00 51.28 D C +ATOM 482 O VAL C 511 105.892 110.718 124.522 1.00 51.28 D O +ATOM 483 CB VAL C 511 108.062 113.317 124.583 1.00 51.28 D C +ATOM 484 CG1 VAL C 511 109.487 113.070 124.981 1.00 51.28 D C +ATOM 485 CG2 VAL C 511 107.896 112.881 123.157 1.00 51.28 D C +ATOM 486 N ASN C 512 107.841 110.232 125.471 1.00 49.06 D N +ATOM 487 CA ASN C 512 107.752 108.842 125.073 1.00 49.06 D C +ATOM 488 C ASN C 512 106.861 108.014 125.970 1.00 49.06 D C +ATOM 489 O ASN C 512 106.941 106.789 125.919 1.00 49.06 D O +ATOM 490 CB ASN C 512 109.136 108.242 125.024 1.00 49.06 D C +ATOM 491 CG ASN C 512 109.987 108.928 124.022 1.00 49.06 D C +ATOM 492 ND2 ASN C 512 111.042 108.271 123.580 1.00 49.06 D N +ATOM 493 OD1 ASN C 512 109.708 110.064 123.655 1.00 49.06 D O +ATOM 494 N ILE C 513 106.033 108.639 126.794 1.00 51.04 D N +ATOM 495 CA ILE C 513 104.958 107.947 127.483 1.00 51.04 D C +ATOM 496 C ILE C 513 103.652 108.497 126.937 1.00 51.04 D C +ATOM 497 O ILE C 513 103.606 109.614 126.408 1.00 51.04 D O +ATOM 498 CB ILE C 513 105.026 108.122 129.009 1.00 51.04 D C +ATOM 499 CG1 ILE C 513 106.466 108.107 129.470 1.00 51.04 D C +ATOM 500 CG2 ILE C 513 104.353 106.969 129.708 1.00 51.04 D C +ATOM 501 CD1 ILE C 513 106.608 108.380 130.933 1.00 51.04 D C +ATOM 502 N LEU C 514 102.595 107.690 127.039 1.00 53.90 D N +ATOM 503 CA LEU C 514 101.263 108.088 126.604 1.00 53.90 D C +ATOM 504 C LEU C 514 100.764 109.281 127.400 1.00 53.90 D C +ATOM 505 O LEU C 514 100.845 109.291 128.630 1.00 53.90 D O +ATOM 506 CB LEU C 514 100.305 106.924 126.786 1.00 53.90 D C +ATOM 507 CG LEU C 514 98.906 107.196 126.286 1.00 53.90 D C +ATOM 508 CD1 LEU C 514 98.955 107.446 124.800 1.00 53.90 D C +ATOM 509 CD2 LEU C 514 98.034 106.027 126.639 1.00 53.90 D C +ATOM 510 N LEU C 515 100.241 110.283 126.701 1.00 52.67 D N +ATOM 511 CA LEU C 515 99.832 111.506 127.367 1.00 52.67 D C +ATOM 512 C LEU C 515 98.552 111.250 128.156 1.00 52.67 D C +ATOM 513 O LEU C 515 97.885 110.229 127.988 1.00 52.67 D O +ATOM 514 CB LEU C 515 99.637 112.622 126.341 1.00 52.67 D C +ATOM 515 CG LEU C 515 99.658 114.080 126.802 1.00 52.67 D C +ATOM 516 CD1 LEU C 515 101.036 114.392 127.329 1.00 52.67 D C +ATOM 517 CD2 LEU C 515 99.290 115.034 125.694 1.00 52.67 D C +ATOM 518 N PHE C 516 98.224 112.172 129.049 1.00 64.68 D N +ATOM 519 CA PHE C 516 97.011 112.069 129.841 1.00 64.68 D C +ATOM 520 C PHE C 516 96.300 113.411 129.836 1.00 64.68 D C +ATOM 521 O PHE C 516 96.925 114.452 130.063 1.00 64.68 D O +ATOM 522 CB PHE C 516 97.317 111.632 131.264 1.00 64.68 D C +ATOM 523 CG PHE C 516 96.116 111.558 132.126 1.00 64.68 D C +ATOM 524 CD1 PHE C 516 95.072 110.728 131.784 1.00 64.68 D C +ATOM 525 CD2 PHE C 516 96.023 112.320 133.273 1.00 64.68 D C +ATOM 526 CE1 PHE C 516 93.960 110.651 132.569 1.00 64.68 D C +ATOM 527 CE2 PHE C 516 94.910 112.251 134.069 1.00 64.68 D C +ATOM 528 CZ PHE C 516 93.875 111.414 133.714 1.00 64.68 D C +ATOM 529 N MET C 517 95.000 113.384 129.579 1.00 64.82 D N +ATOM 530 CA MET C 517 94.251 114.595 129.297 1.00 64.82 D C +ATOM 531 C MET C 517 93.099 114.856 130.250 1.00 64.82 D C +ATOM 532 O MET C 517 92.755 116.021 130.457 1.00 64.82 D O +ATOM 533 CB MET C 517 93.724 114.548 127.858 1.00 64.82 D C +ATOM 534 CG MET C 517 94.834 114.592 126.832 1.00 64.82 D C +ATOM 535 SD MET C 517 94.270 114.458 125.138 1.00 64.82 D S +ATOM 536 CE MET C 517 93.237 115.904 125.081 1.00 64.82 D C +ATOM 537 N GLY C 518 92.497 113.829 130.837 1.00 68.49 D N +ATOM 538 CA GLY C 518 91.466 114.076 131.825 1.00 68.49 D C +ATOM 539 C GLY C 518 90.699 112.824 132.187 1.00 68.49 D C +ATOM 540 O GLY C 518 91.033 111.710 131.778 1.00 68.49 D O +ATOM 541 N TYR C 519 89.642 113.047 132.964 1.00 74.24 D N +ATOM 542 CA TYR C 519 88.804 111.984 133.497 1.00 74.24 D C +ATOM 543 C TYR C 519 87.453 112.566 133.880 1.00 74.24 D C +ATOM 544 O TYR C 519 87.381 113.663 134.438 1.00 74.24 D O +ATOM 545 CB TYR C 519 89.449 111.290 134.705 1.00 74.24 D C +ATOM 546 CG TYR C 519 89.611 112.135 135.953 1.00 74.24 D C +ATOM 547 CD1 TYR C 519 90.490 113.215 135.988 1.00 74.24 D C +ATOM 548 CD2 TYR C 519 88.912 111.831 137.106 1.00 74.24 D C +ATOM 549 CE1 TYR C 519 90.649 113.974 137.118 1.00 74.24 D C +ATOM 550 CE2 TYR C 519 89.070 112.589 138.250 1.00 74.24 D C +ATOM 551 CZ TYR C 519 89.937 113.661 138.245 1.00 74.24 D C +ATOM 552 OH TYR C 519 90.102 114.423 139.376 1.00 74.24 D O +ATOM 553 N SER C 520 86.389 111.839 133.560 1.00 83.26 D N +ATOM 554 CA SER C 520 85.038 112.251 133.899 1.00 83.26 D C +ATOM 555 C SER C 520 84.395 111.204 134.787 1.00 83.26 D C +ATOM 556 O SER C 520 84.720 110.017 134.708 1.00 83.26 D O +ATOM 557 CB SER C 520 84.179 112.455 132.662 1.00 83.26 D C +ATOM 558 OG SER C 520 84.667 113.523 131.884 1.00 83.26 D O +ATOM 559 N THR C 521 83.464 111.654 135.623 1.00 90.48 D N +ATOM 560 CA THR C 521 82.855 110.783 136.612 1.00 90.48 D C +ATOM 561 C THR C 521 81.341 110.873 136.692 1.00 90.48 D C +ATOM 562 O THR C 521 80.737 110.032 137.366 1.00 90.48 D O +ATOM 563 CB THR C 521 83.420 111.080 138.004 1.00 90.48 D C +ATOM 564 CG2 THR C 521 83.144 112.523 138.372 1.00 90.48 D C +ATOM 565 OG1 THR C 521 82.782 110.230 138.960 1.00 90.48 D O +ATOM 566 N LYS C 522 80.706 111.858 136.044 1.00100.91 D N +ATOM 567 CA LYS C 522 79.258 112.004 136.196 1.00100.91 D C +ATOM 568 C LYS C 522 78.472 110.932 135.441 1.00100.91 D C +ATOM 569 O LYS C 522 77.699 110.203 136.088 1.00100.91 D O +ATOM 570 CB LYS C 522 78.832 113.434 135.845 1.00100.91 D C +ATOM 571 N PRO C 523 78.607 110.754 134.081 1.00 97.46 D N +ATOM 572 CA PRO C 523 77.765 109.724 133.454 1.00 97.46 D C +ATOM 573 C PRO C 523 78.267 108.312 133.719 1.00 97.46 D C +ATOM 574 O PRO C 523 77.477 107.400 133.986 1.00 97.46 D O +ATOM 575 CB PRO C 523 77.815 110.082 131.966 1.00 97.46 D C +ATOM 576 CG PRO C 523 79.088 110.757 131.771 1.00 97.46 D C +ATOM 577 CD PRO C 523 79.509 111.363 133.075 1.00 97.46 D C +ATOM 578 N GLN C 524 79.583 108.145 133.678 1.00105.32 D N +ATOM 579 CA GLN C 524 80.304 106.918 133.955 1.00105.32 D C +ATOM 580 C GLN C 524 81.770 107.304 134.023 1.00105.32 D C +ATOM 581 O GLN C 524 82.159 108.388 133.582 1.00105.32 D O +ATOM 582 CB GLN C 524 80.065 105.845 132.889 1.00105.32 D C +ATOM 583 CG GLN C 524 79.946 104.445 133.453 1.00105.32 D C +ATOM 584 CD GLN C 524 79.332 103.483 132.469 1.00105.32 D C +ATOM 585 NE2 GLN C 524 79.667 102.207 132.600 1.00105.32 D N +ATOM 586 OE1 GLN C 524 78.566 103.882 131.595 1.00105.32 D O +ATOM 587 N LEU C 525 82.575 106.417 134.588 1.00 98.97 D N +ATOM 588 CA LEU C 525 83.984 106.718 134.776 1.00 98.97 D C +ATOM 589 C LEU C 525 84.721 106.589 133.452 1.00 98.97 D C +ATOM 590 O LEU C 525 84.832 105.491 132.900 1.00 98.97 D O +ATOM 591 CB LEU C 525 84.573 105.779 135.819 1.00 98.97 D C +ATOM 592 CG LEU C 525 84.045 105.902 137.249 1.00 98.97 D C +ATOM 593 CD1 LEU C 525 85.012 105.254 138.223 1.00 98.97 D C +ATOM 594 CD2 LEU C 525 83.800 107.348 137.636 1.00 98.97 D C +ATOM 595 N ALA C 526 85.220 107.706 132.940 1.00 85.57 D N +ATOM 596 CA ALA C 526 85.945 107.730 131.683 1.00 85.57 D C +ATOM 597 C ALA C 526 87.360 108.226 131.921 1.00 85.57 D C +ATOM 598 O ALA C 526 87.610 108.986 132.858 1.00 85.57 D O +ATOM 599 CB ALA C 526 85.253 108.624 130.664 1.00 85.57 D C +ATOM 600 N ILE C 527 88.288 107.786 131.073 1.00 70.45 D N +ATOM 601 CA ILE C 527 89.692 108.177 131.160 1.00 70.45 D C +ATOM 602 C ILE C 527 90.101 108.743 129.813 1.00 70.45 D C +ATOM 603 O ILE C 527 90.100 108.024 128.808 1.00 70.45 D O +ATOM 604 CB ILE C 527 90.604 107.004 131.541 1.00 70.45 D C +ATOM 605 CG1 ILE C 527 90.195 106.391 132.876 1.00 70.45 D C +ATOM 606 CG2 ILE C 527 92.013 107.490 131.667 1.00 70.45 D C +ATOM 607 CD1 ILE C 527 89.396 105.109 132.760 1.00 70.45 D C +ATOM 608 N VAL C 528 90.475 110.017 129.793 1.00 62.05 D N +ATOM 609 CA VAL C 528 90.747 110.721 128.548 1.00 62.05 D C +ATOM 610 C VAL C 528 92.251 110.667 128.299 1.00 62.05 D C +ATOM 611 O VAL C 528 93.011 111.481 128.823 1.00 62.05 D O +ATOM 612 CB VAL C 528 90.233 112.157 128.594 1.00 62.05 D C +ATOM 613 CG1 VAL C 528 90.467 112.839 127.276 1.00 62.05 D C +ATOM 614 CG2 VAL C 528 88.773 112.165 128.935 1.00 62.05 D C +ATOM 615 N THR C 529 92.678 109.704 127.490 1.00 51.39 D N +ATOM 616 CA THR C 529 94.070 109.545 127.096 1.00 51.39 D C +ATOM 617 C THR C 529 94.319 110.362 125.830 1.00 51.39 D C +ATOM 618 O THR C 529 93.581 111.298 125.524 1.00 51.39 D O +ATOM 619 CB THR C 529 94.409 108.074 126.876 1.00 51.39 D C +ATOM 620 CG2 THR C 529 93.580 107.198 127.785 1.00 51.39 D C +ATOM 621 OG1 THR C 529 94.123 107.728 125.520 1.00 51.39 D O +ATOM 622 N GLN C 530 95.394 110.064 125.127 1.00 59.21 D N +ATOM 623 CA GLN C 530 95.679 110.625 123.821 1.00 59.21 D C +ATOM 624 C GLN C 530 95.187 109.659 122.751 1.00 59.21 D C +ATOM 625 O GLN C 530 94.663 108.586 123.048 1.00 59.21 D O +ATOM 626 CB GLN C 530 97.177 110.880 123.696 1.00 59.21 D C +ATOM 627 CG GLN C 530 97.602 112.066 122.879 1.00 59.21 D C +ATOM 628 CD GLN C 530 99.072 111.986 122.573 1.00 59.21 D C +ATOM 629 NE2 GLN C 530 99.604 112.996 121.905 1.00 59.21 D N +ATOM 630 OE1 GLN C 530 99.727 111.014 122.936 1.00 59.21 D O +ATOM 631 N TRP C 531 95.361 110.038 121.489 1.00 63.98 D N +ATOM 632 CA TRP C 531 94.935 109.223 120.354 1.00 63.98 D C +ATOM 633 C TRP C 531 96.089 109.161 119.370 1.00 63.98 D C +ATOM 634 O TRP C 531 96.307 110.107 118.610 1.00 63.98 D O +ATOM 635 CB TRP C 531 93.698 109.801 119.695 1.00 63.98 D C +ATOM 636 CG TRP C 531 93.338 109.159 118.403 1.00 63.98 D C +ATOM 637 CD1 TRP C 531 93.381 109.729 117.175 1.00 63.98 D C +ATOM 638 CD2 TRP C 531 92.855 107.830 118.213 1.00 63.98 D C +ATOM 639 CE2 TRP C 531 92.633 107.662 116.843 1.00 63.98 D C +ATOM 640 CE3 TRP C 531 92.593 106.763 119.071 1.00 63.98 D C +ATOM 641 NE1 TRP C 531 92.963 108.838 116.227 1.00 63.98 D N +ATOM 642 CZ2 TRP C 531 92.174 106.472 116.310 1.00 63.98 D C +ATOM 643 CZ3 TRP C 531 92.131 105.588 118.541 1.00 63.98 D C +ATOM 644 CH2 TRP C 531 91.925 105.449 117.178 1.00 63.98 D C +ATOM 645 N CYS C 532 96.813 108.050 119.382 1.00 76.72 D N +ATOM 646 CA CYS C 532 98.045 107.903 118.621 1.00 76.72 D C +ATOM 647 C CYS C 532 97.759 107.139 117.337 1.00 76.72 D C +ATOM 648 O CYS C 532 97.383 105.964 117.378 1.00 76.72 D O +ATOM 649 CB CYS C 532 99.102 107.183 119.453 1.00 76.72 D C +ATOM 650 SG CYS C 532 100.730 107.127 118.719 1.00 76.72 D S +ATOM 651 N GLU C 533 97.945 107.803 116.204 1.00 86.29 D N +ATOM 652 CA GLU C 533 97.756 107.171 114.913 1.00 86.29 D C +ATOM 653 C GLU C 533 99.019 106.418 114.529 1.00 86.29 D C +ATOM 654 O GLU C 533 100.128 106.796 114.909 1.00 86.29 D O +ATOM 655 CB GLU C 533 97.392 108.211 113.851 1.00 86.29 D C +ATOM 656 CG GLU C 533 98.539 109.066 113.321 1.00 86.29 D C +ATOM 657 CD GLU C 533 98.688 110.382 114.047 1.00 86.29 D C +ATOM 658 OE1 GLU C 533 98.579 110.397 115.287 1.00 86.29 D O +ATOM 659 OE2 GLU C 533 98.910 111.408 113.372 1.00 86.29 D O1- +ATOM 660 N GLY C 534 98.847 105.327 113.810 1.00 77.19 D N +ATOM 661 CA GLY C 534 99.981 104.480 113.530 1.00 77.19 D C +ATOM 662 C GLY C 534 99.617 103.035 113.758 1.00 77.19 D C +ATOM 663 O GLY C 534 98.504 102.617 113.432 1.00 77.19 D O +ATOM 664 N SER C 535 100.530 102.256 114.321 1.00 71.28 D N +ATOM 665 CA SER C 535 100.258 100.845 114.519 1.00 71.28 D C +ATOM 666 C SER C 535 101.108 100.348 115.668 1.00 71.28 D C +ATOM 667 O SER C 535 102.118 100.958 116.020 1.00 71.28 D O +ATOM 668 CB SER C 535 100.546 100.040 113.255 1.00 71.28 D C +ATOM 669 OG SER C 535 99.636 100.360 112.218 1.00 71.28 D O +ATOM 670 N SER C 536 100.693 99.226 116.241 1.00 68.09 D N +ATOM 671 CA SER C 536 101.431 98.649 117.348 1.00 68.09 D C +ATOM 672 C SER C 536 102.744 98.051 116.872 1.00 68.09 D C +ATOM 673 O SER C 536 103.006 97.910 115.679 1.00 68.09 D O +ATOM 674 CB SER C 536 100.619 97.565 118.043 1.00 68.09 D C +ATOM 675 OG SER C 536 101.487 96.658 118.701 1.00 68.09 D O +ATOM 676 N LEU C 537 103.575 97.685 117.837 1.00 63.88 D N +ATOM 677 CA LEU C 537 104.820 97.026 117.493 1.00 63.88 D C +ATOM 678 C LEU C 537 104.606 95.556 117.174 1.00 63.88 D C +ATOM 679 O LEU C 537 105.287 95.015 116.298 1.00 63.88 D O +ATOM 680 CB LEU C 537 105.821 97.169 118.628 1.00 63.88 D C +ATOM 681 CG LEU C 537 107.254 96.832 118.254 1.00 63.88 D C +ATOM 682 CD1 LEU C 537 107.810 97.881 117.341 1.00 63.88 D C +ATOM 683 CD2 LEU C 537 108.080 96.725 119.491 1.00 63.88 D C +ATOM 684 N TYR C 538 103.673 94.897 117.858 1.00 70.29 D N +ATOM 685 CA TYR C 538 103.442 93.483 117.596 1.00 70.29 D C +ATOM 686 C TYR C 538 102.792 93.273 116.246 1.00 70.29 D C +ATOM 687 O TYR C 538 103.031 92.251 115.599 1.00 70.29 D O +ATOM 688 CB TYR C 538 102.580 92.885 118.691 1.00 70.29 D C +ATOM 689 CG TYR C 538 102.089 91.488 118.437 1.00 70.29 D C +ATOM 690 CD1 TYR C 538 102.927 90.402 118.592 1.00 70.29 D C +ATOM 691 CD2 TYR C 538 100.776 91.253 118.066 1.00 70.29 D C +ATOM 692 CE1 TYR C 538 102.476 89.118 118.372 1.00 70.29 D C +ATOM 693 CE2 TYR C 538 100.316 89.975 117.839 1.00 70.29 D C +ATOM 694 CZ TYR C 538 101.170 88.911 117.994 1.00 70.29 D C +ATOM 695 OH TYR C 538 100.713 87.634 117.770 1.00 70.29 D O +ATOM 696 N HIS C 539 101.977 94.227 115.806 1.00 66.89 D N +ATOM 697 CA HIS C 539 101.446 94.161 114.454 1.00 66.89 D C +ATOM 698 C HIS C 539 102.544 94.391 113.426 1.00 66.89 D C +ATOM 699 O HIS C 539 102.521 93.786 112.350 1.00 66.89 D O +ATOM 700 CB HIS C 539 100.308 95.170 114.297 1.00 66.89 D C +ATOM 701 CG HIS C 539 100.020 95.550 112.881 1.00 66.89 D C +ATOM 702 CD2 HIS C 539 99.958 96.760 112.279 1.00 66.89 D C +ATOM 703 ND1 HIS C 539 99.747 94.623 111.901 1.00 66.89 D N +ATOM 704 CE1 HIS C 539 99.537 95.245 110.755 1.00 66.89 D C +ATOM 705 NE2 HIS C 539 99.657 96.544 110.958 1.00 66.89 D N +ATOM 706 N HIS C 540 103.533 95.221 113.758 1.00 59.82 D N +ATOM 707 CA HIS C 540 104.638 95.456 112.842 1.00 59.82 D C +ATOM 708 C HIS C 540 105.560 94.256 112.724 1.00 59.82 D C +ATOM 709 O HIS C 540 106.264 94.120 111.721 1.00 59.82 D O +ATOM 710 CB HIS C 540 105.433 96.667 113.283 1.00 59.82 D C +ATOM 711 CG HIS C 540 105.082 97.916 112.552 1.00 59.82 D C +ATOM 712 CD2 HIS C 540 104.190 98.892 112.828 1.00 59.82 D C +ATOM 713 ND1 HIS C 540 105.692 98.276 111.373 1.00 59.82 D N +ATOM 714 CE1 HIS C 540 105.197 99.427 110.957 1.00 59.82 D C +ATOM 715 NE2 HIS C 540 104.282 99.822 111.822 1.00 59.82 D N +ATOM 716 N LEU C 541 105.585 93.378 113.717 1.00 67.30 D N +ATOM 717 CA LEU C 541 106.539 92.278 113.670 1.00 67.30 D C +ATOM 718 C LEU C 541 105.965 91.053 112.976 1.00 67.30 D C +ATOM 719 O LEU C 541 106.491 90.611 111.953 1.00 67.30 D O +ATOM 720 CB LEU C 541 106.999 91.913 115.081 1.00 67.30 D C +ATOM 721 CG LEU C 541 107.892 92.951 115.743 1.00 67.30 D C +ATOM 722 CD1 LEU C 541 108.365 92.439 117.084 1.00 67.30 D C +ATOM 723 CD2 LEU C 541 109.060 93.281 114.842 1.00 67.30 D C +ATOM 724 N HIS C 542 104.884 90.499 113.517 1.00 75.78 D N +ATOM 725 CA HIS C 542 104.407 89.190 113.095 1.00 75.78 D C +ATOM 726 C HIS C 542 103.063 89.254 112.386 1.00 75.78 D C +ATOM 727 O HIS C 542 102.360 88.244 112.315 1.00 75.78 D O +ATOM 728 CB HIS C 542 104.330 88.249 114.295 1.00 75.78 D C +ATOM 729 CG HIS C 542 105.392 88.497 115.314 1.00 75.78 D C +ATOM 730 CD2 HIS C 542 105.331 89.040 116.551 1.00 75.78 D C +ATOM 731 ND1 HIS C 542 106.715 88.182 115.098 1.00 75.78 D N +ATOM 732 CE1 HIS C 542 107.421 88.513 116.163 1.00 75.78 D C +ATOM 733 NE2 HIS C 542 106.605 89.037 117.058 1.00 75.78 D N +ATOM 734 N ILE C 543 102.671 90.419 111.879 1.00 70.17 D N +ATOM 735 CA ILE C 543 101.470 90.474 111.057 1.00 70.17 D C +ATOM 736 C ILE C 543 101.777 91.111 109.707 1.00 70.17 D C +ATOM 737 O ILE C 543 101.610 90.471 108.664 1.00 70.17 D O +ATOM 738 CB ILE C 543 100.326 91.199 111.783 1.00 70.17 D C +ATOM 739 CG1 ILE C 543 99.805 90.335 112.934 1.00 70.17 D C +ATOM 740 CG2 ILE C 543 99.198 91.461 110.822 1.00 70.17 D C +ATOM 741 CD1 ILE C 543 98.637 90.935 113.677 1.00 70.17 D C +ATOM 742 N ILE C 544 102.235 92.364 109.699 1.00 70.31 D N +ATOM 743 CA ILE C 544 102.550 92.990 108.419 1.00 70.31 D C +ATOM 744 C ILE C 544 103.927 92.554 107.924 1.00 70.31 D C +ATOM 745 O ILE C 544 104.194 92.634 106.716 1.00 70.31 D O +ATOM 746 CB ILE C 544 102.418 94.522 108.533 1.00 70.31 D C +ATOM 747 CG1 ILE C 544 102.447 95.216 107.165 1.00 70.31 D C +ATOM 748 CG2 ILE C 544 103.505 95.075 109.371 1.00 70.31 D C +ATOM 749 CD1 ILE C 544 102.367 96.714 107.223 1.00 70.31 D C +ATOM 750 N GLU C 545 104.781 92.045 108.825 1.00 74.90 D N +ATOM 751 CA GLU C 545 106.110 91.495 108.516 1.00 74.90 D C +ATOM 752 C GLU C 545 107.012 92.531 107.848 1.00 74.90 D C +ATOM 753 O GLU C 545 107.611 92.276 106.805 1.00 74.90 D O +ATOM 754 CB GLU C 545 106.014 90.236 107.645 1.00 74.90 D C +ATOM 755 CG GLU C 545 105.069 89.163 108.142 1.00 74.90 D C +ATOM 756 CD GLU C 545 105.631 88.364 109.284 1.00 74.90 D C +ATOM 757 OE1 GLU C 545 106.869 88.226 109.357 1.00 74.90 D O +ATOM 758 OE2 GLU C 545 104.833 87.854 110.095 1.00 74.90 D O1- +ATOM 759 N THR C 546 107.098 93.715 108.441 1.00 67.56 D N +ATOM 760 CA THR C 546 107.959 94.739 107.870 1.00 67.56 D C +ATOM 761 C THR C 546 109.414 94.413 108.166 1.00 67.56 D C +ATOM 762 O THR C 546 109.788 94.186 109.319 1.00 67.56 D O +ATOM 763 CB THR C 546 107.603 96.116 108.415 1.00 67.56 D C +ATOM 764 CG2 THR C 546 108.469 97.186 107.777 1.00 67.56 D C +ATOM 765 OG1 THR C 546 106.237 96.403 108.112 1.00 67.56 D O +ATOM 766 N LYS C 547 110.232 94.368 107.118 1.00 72.77 D N +ATOM 767 CA LYS C 547 111.657 94.079 107.250 1.00 72.77 D C +ATOM 768 C LYS C 547 112.345 95.308 107.824 1.00 72.77 D C +ATOM 769 O LYS C 547 112.599 96.285 107.118 1.00 72.77 D O +ATOM 770 CB LYS C 547 112.254 93.688 105.904 1.00 72.77 D C +ATOM 771 N PHE C 548 112.650 95.259 109.113 1.00 65.72 D N +ATOM 772 CA PHE C 548 113.223 96.401 109.799 1.00 65.72 D C +ATOM 773 C PHE C 548 114.732 96.460 109.606 1.00 65.72 D C +ATOM 774 O PHE C 548 115.427 95.448 109.706 1.00 65.72 D O +ATOM 775 CB PHE C 548 112.897 96.329 111.286 1.00 65.72 D C +ATOM 776 CG PHE C 548 111.646 97.065 111.684 1.00 65.72 D C +ATOM 777 CD1 PHE C 548 111.408 98.348 111.231 1.00 65.72 D C +ATOM 778 CD2 PHE C 548 110.737 96.492 112.554 1.00 65.72 D C +ATOM 779 CE1 PHE C 548 110.277 99.035 111.610 1.00 65.72 D C +ATOM 780 CE2 PHE C 548 109.608 97.175 112.939 1.00 65.72 D C +ATOM 781 CZ PHE C 548 109.378 98.447 112.463 1.00 65.72 D C +ATOM 782 N GLU C 549 115.231 97.660 109.321 1.00 78.11 D N +ATOM 783 CA GLU C 549 116.663 97.931 109.340 1.00 78.11 D C +ATOM 784 C GLU C 549 117.199 97.780 110.761 1.00 78.11 D C +ATOM 785 O GLU C 549 116.468 97.941 111.738 1.00 78.11 D O +ATOM 786 CB GLU C 549 116.913 99.351 108.821 1.00 78.11 D C +ATOM 787 CG GLU C 549 118.347 99.748 108.546 1.00 78.11 D C +ATOM 788 CD GLU C 549 118.706 99.642 107.089 1.00 78.11 D C +ATOM 789 OE1 GLU C 549 117.879 99.127 106.313 1.00 78.11 D O +ATOM 790 OE2 GLU C 549 119.811 100.082 106.717 1.00 78.11 D O1- +ATOM 791 N MET C 550 118.488 97.466 110.885 1.00 70.59 D N +ATOM 792 CA MET C 550 119.081 97.364 112.210 1.00 70.59 D C +ATOM 793 C MET C 550 119.427 98.716 112.811 1.00 70.59 D C +ATOM 794 O MET C 550 119.779 98.776 113.990 1.00 70.59 D O +ATOM 795 CB MET C 550 120.332 96.499 112.169 1.00 70.59 D C +ATOM 796 CG MET C 550 120.531 95.663 113.410 1.00 70.59 D C +ATOM 797 SD MET C 550 119.400 94.271 113.506 1.00 70.59 D S +ATOM 798 CE MET C 550 119.637 93.503 111.902 1.00 70.59 D C +ATOM 799 N ILE C 551 119.355 99.799 112.041 1.00 63.52 D N +ATOM 800 CA ILE C 551 119.482 101.123 112.639 1.00 63.52 D C +ATOM 801 C ILE C 551 118.206 101.489 113.384 1.00 63.52 D C +ATOM 802 O ILE C 551 118.226 101.786 114.582 1.00 63.52 D O +ATOM 803 CB ILE C 551 119.825 102.172 111.572 1.00 63.52 D C +ATOM 804 CG1 ILE C 551 121.223 101.930 111.028 1.00 63.52 D C +ATOM 805 CG2 ILE C 551 119.733 103.565 112.157 1.00 63.52 D C +ATOM 806 CD1 ILE C 551 121.617 102.911 109.965 1.00 63.52 D C +ATOM 807 N LYS C 552 117.071 101.441 112.697 1.00 63.33 D N +ATOM 808 CA LYS C 552 115.789 101.696 113.331 1.00 63.33 D C +ATOM 809 C LYS C 552 115.267 100.507 114.113 1.00 63.33 D C +ATOM 810 O LYS C 552 114.099 100.511 114.494 1.00 63.33 D O +ATOM 811 CB LYS C 552 114.753 102.089 112.287 1.00 63.33 D C +ATOM 812 CG LYS C 552 114.558 101.022 111.231 1.00 63.33 D C +ATOM 813 CD LYS C 552 113.315 101.249 110.390 1.00 63.33 D C +ATOM 814 CE LYS C 552 113.414 100.487 109.081 1.00 63.33 D C +ATOM 815 NZ LYS C 552 112.091 100.107 108.539 1.00 63.33 D N1+ +ATOM 816 N LEU C 553 116.064 99.471 114.321 1.00 60.90 D N +ATOM 817 CA LEU C 553 115.686 98.460 115.284 1.00 60.90 D C +ATOM 818 C LEU C 553 116.176 98.797 116.673 1.00 60.90 D C +ATOM 819 O LEU C 553 115.650 98.257 117.647 1.00 60.90 D O +ATOM 820 CB LEU C 553 116.226 97.097 114.875 1.00 60.90 D C +ATOM 821 CG LEU C 553 115.353 95.937 115.321 1.00 60.90 D C +ATOM 822 CD1 LEU C 553 113.999 96.149 114.763 1.00 60.90 D C +ATOM 823 CD2 LEU C 553 115.900 94.627 114.837 1.00 60.90 D C +ATOM 824 N ILE C 554 117.170 99.672 116.795 1.00 55.38 D N +ATOM 825 CA ILE C 554 117.623 100.077 118.115 1.00 55.38 D C +ATOM 826 C ILE C 554 117.059 101.427 118.544 1.00 55.38 D C +ATOM 827 O ILE C 554 116.928 101.665 119.750 1.00 55.38 D O +ATOM 828 CB ILE C 554 119.161 100.081 118.227 1.00 55.38 D C +ATOM 829 CG1 ILE C 554 119.778 101.248 117.469 1.00 55.38 D C +ATOM 830 CG2 ILE C 554 119.715 98.774 117.722 1.00 55.38 D C +ATOM 831 CD1 ILE C 554 121.161 101.583 117.920 1.00 55.38 D C +ATOM 832 N ASP C 555 116.678 102.298 117.608 1.00 58.63 D N +ATOM 833 CA ASP C 555 116.001 103.521 118.015 1.00 58.63 D C +ATOM 834 C ASP C 555 114.568 103.255 118.432 1.00 58.63 D C +ATOM 835 O ASP C 555 113.938 104.119 119.044 1.00 58.63 D O +ATOM 836 CB ASP C 555 116.042 104.555 116.897 1.00 58.63 D C +ATOM 837 CG ASP C 555 117.441 105.033 116.617 1.00 58.63 D C +ATOM 838 OD1 ASP C 555 118.383 104.244 116.828 1.00 58.63 D O +ATOM 839 OD2 ASP C 555 117.604 106.196 116.201 1.00 58.63 D O1- +ATOM 840 N ILE C 556 114.036 102.088 118.091 1.00 54.53 D N +ATOM 841 CA ILE C 556 112.893 101.574 118.818 1.00 54.53 D C +ATOM 842 C ILE C 556 113.343 101.053 120.169 1.00 54.53 D C +ATOM 843 O ILE C 556 112.711 101.323 121.191 1.00 54.53 D O +ATOM 844 CB ILE C 556 112.185 100.484 118.000 1.00 54.53 D C +ATOM 845 CG1 ILE C 556 111.730 101.034 116.655 1.00 54.53 D C +ATOM 846 CG2 ILE C 556 111.008 99.934 118.754 1.00 54.53 D C +ATOM 847 CD1 ILE C 556 110.988 102.335 116.728 1.00 54.53 D C +ATOM 848 N ALA C 557 114.469 100.340 120.206 1.00 48.90 D N +ATOM 849 CA ALA C 557 114.917 99.727 121.449 1.00 48.90 D C +ATOM 850 C ALA C 557 115.536 100.728 122.404 1.00 48.90 D C +ATOM 851 O ALA C 557 115.652 100.435 123.594 1.00 48.90 D O +ATOM 852 CB ALA C 557 115.923 98.624 121.160 1.00 48.90 D C +ATOM 853 N ARG C 558 115.952 101.887 121.913 1.00 46.55 D N +ATOM 854 CA ARG C 558 116.446 102.914 122.814 1.00 46.55 D C +ATOM 855 C ARG C 558 115.284 103.651 123.456 1.00 46.55 D C +ATOM 856 O ARG C 558 115.255 103.837 124.675 1.00 46.55 D O +ATOM 857 CB ARG C 558 117.357 103.873 122.052 1.00 46.55 D C +ATOM 858 CG ARG C 558 118.189 104.807 122.880 1.00 46.55 D C +ATOM 859 CD ARG C 558 117.556 106.163 123.042 1.00 46.55 D C +ATOM 860 NE ARG C 558 117.167 106.737 121.765 1.00 46.55 D N +ATOM 861 CZ ARG C 558 117.990 107.377 120.947 1.00 46.55 D C +ATOM 862 NH1 ARG C 558 119.266 107.529 121.258 1.00 46.55 D N1+ +ATOM 863 NH2 ARG C 558 117.533 107.869 119.810 1.00 46.55 D N +ATOM 864 N GLN C 559 114.311 104.070 122.651 1.00 53.27 D N +ATOM 865 CA GLN C 559 113.227 104.903 123.149 1.00 53.27 D C +ATOM 866 C GLN C 559 112.165 104.124 123.893 1.00 53.27 D C +ATOM 867 O GLN C 559 111.231 104.735 124.404 1.00 53.27 D O +ATOM 868 CB GLN C 559 112.587 105.681 122.008 1.00 53.27 D C +ATOM 869 CG GLN C 559 113.375 106.905 121.642 1.00 53.27 D C +ATOM 870 CD GLN C 559 113.089 107.371 120.249 1.00 53.27 D C +ATOM 871 NE2 GLN C 559 113.440 108.614 119.955 1.00 53.27 D N +ATOM 872 OE1 GLN C 559 112.553 106.624 119.437 1.00 53.27 D O +ATOM 873 N THR C 560 112.260 102.809 123.961 1.00 51.94 D N +ATOM 874 CA THR C 560 111.497 102.099 124.964 1.00 51.94 D C +ATOM 875 C THR C 560 112.264 101.948 126.254 1.00 51.94 D C +ATOM 876 O THR C 560 111.715 101.424 127.220 1.00 51.94 D O +ATOM 877 CB THR C 560 111.094 100.717 124.486 1.00 51.94 D C +ATOM 878 CG2 THR C 560 112.290 99.950 124.079 1.00 51.94 D C +ATOM 879 OG1 THR C 560 110.484 100.022 125.574 1.00 51.94 D O +ATOM 880 N ALA C 561 113.523 102.355 126.284 1.00 52.97 D N +ATOM 881 CA ALA C 561 114.288 102.376 127.518 1.00 52.97 D C +ATOM 882 C ALA C 561 114.559 103.783 127.998 1.00 52.97 D C +ATOM 883 O ALA C 561 114.598 104.027 129.202 1.00 52.97 D O +ATOM 884 CB ALA C 561 115.616 101.653 127.337 1.00 52.97 D C +ATOM 885 N GLN C 562 114.735 104.718 127.076 1.00 54.95 D N +ATOM 886 CA GLN C 562 114.950 106.105 127.443 1.00 54.95 D C +ATOM 887 C GLN C 562 113.682 106.746 127.992 1.00 54.95 D C +ATOM 888 O GLN C 562 113.756 107.770 128.674 1.00 54.95 D O +ATOM 889 CB GLN C 562 115.511 106.828 126.216 1.00 54.95 D C +ATOM 890 CG GLN C 562 115.779 108.290 126.345 1.00 54.95 D C +ATOM 891 CD GLN C 562 114.673 109.060 125.723 1.00 54.95 D C +ATOM 892 NE2 GLN C 562 114.105 109.983 126.465 1.00 54.95 D N +ATOM 893 OE1 GLN C 562 114.268 108.771 124.603 1.00 54.95 D O +ATOM 894 N GLY C 563 112.531 106.124 127.783 1.00 52.72 D N +ATOM 895 CA GLY C 563 111.301 106.604 128.365 1.00 52.72 D C +ATOM 896 C GLY C 563 110.782 105.746 129.495 1.00 52.72 D C +ATOM 897 O GLY C 563 109.992 106.223 130.306 1.00 52.72 D O +ATOM 898 N MET C 564 111.198 104.489 129.581 1.00 57.27 D N +ATOM 899 CA MET C 564 110.701 103.667 130.672 1.00 57.27 D C +ATOM 900 C MET C 564 111.390 103.972 131.993 1.00 57.27 D C +ATOM 901 O MET C 564 110.824 103.680 133.049 1.00 57.27 D O +ATOM 902 CB MET C 564 110.849 102.186 130.340 1.00 57.27 D C +ATOM 903 CG MET C 564 109.976 101.271 131.172 1.00 57.27 D C +ATOM 904 SD MET C 564 109.937 99.587 130.580 1.00 57.27 D S +ATOM 905 CE MET C 564 109.380 99.856 128.909 1.00 57.27 D C +ATOM 906 N ASP C 565 112.573 104.589 131.976 1.00 60.22 D N +ATOM 907 CA ASP C 565 113.175 104.994 133.241 1.00 60.22 D C +ATOM 908 C ASP C 565 112.415 106.137 133.896 1.00 60.22 D C +ATOM 909 O ASP C 565 112.538 106.339 135.104 1.00 60.22 D O +ATOM 910 CB ASP C 565 114.634 105.399 133.055 1.00 60.22 D C +ATOM 911 CG ASP C 565 114.797 106.650 132.223 1.00 60.22 D C +ATOM 912 OD1 ASP C 565 113.901 106.982 131.428 1.00 60.22 D O +ATOM 913 OD2 ASP C 565 115.823 107.333 132.390 1.00 60.22 D O1- +ATOM 914 N TYR C 566 111.653 106.898 133.111 1.00 58.21 D N +ATOM 915 CA TYR C 566 110.779 107.922 133.662 1.00 58.21 D C +ATOM 916 C TYR C 566 109.653 107.317 134.479 1.00 58.21 D C +ATOM 917 O TYR C 566 109.098 107.987 135.350 1.00 58.21 D O +ATOM 918 CB TYR C 566 110.205 108.767 132.542 1.00 58.21 D C +ATOM 919 CG TYR C 566 109.845 110.144 132.966 1.00 58.21 D C +ATOM 920 CD1 TYR C 566 110.776 111.156 132.926 1.00 58.21 D C +ATOM 921 CD2 TYR C 566 108.572 110.436 133.401 1.00 58.21 D C +ATOM 922 CE1 TYR C 566 110.452 112.429 133.309 1.00 58.21 D C +ATOM 923 CE2 TYR C 566 108.235 111.701 133.787 1.00 58.21 D C +ATOM 924 CZ TYR C 566 109.180 112.696 133.740 1.00 58.21 D C +ATOM 925 OH TYR C 566 108.851 113.970 134.130 1.00 58.21 D O +ATOM 926 N LEU C 567 109.278 106.074 134.200 1.00 61.60 D N +ATOM 927 CA LEU C 567 108.461 105.350 135.160 1.00 61.60 D C +ATOM 928 C LEU C 567 109.278 104.916 136.363 1.00 61.60 D C +ATOM 929 O LEU C 567 108.724 104.736 137.448 1.00 61.60 D O +ATOM 930 CB LEU C 567 107.808 104.134 134.516 1.00 61.60 D C +ATOM 931 CG LEU C 567 106.431 104.270 133.877 1.00 61.60 D C +ATOM 932 CD1 LEU C 567 106.456 105.127 132.650 1.00 61.60 D C +ATOM 933 CD2 LEU C 567 105.933 102.890 133.523 1.00 61.60 D C +ATOM 934 N HIS C 568 110.584 104.747 136.206 1.00 66.52 D N +ATOM 935 CA HIS C 568 111.374 104.270 137.330 1.00 66.52 D C +ATOM 936 C HIS C 568 112.039 105.394 138.103 1.00 66.52 D C +ATOM 937 O HIS C 568 112.269 105.248 139.307 1.00 66.52 D O +ATOM 938 CB HIS C 568 112.421 103.274 136.848 1.00 66.52 D C +ATOM 939 CG HIS C 568 111.868 101.910 136.605 1.00 66.52 D C +ATOM 940 CD2 HIS C 568 110.598 101.490 136.404 1.00 66.52 D C +ATOM 941 ND1 HIS C 568 112.657 100.784 136.549 1.00 66.52 D N +ATOM 942 CE1 HIS C 568 111.898 99.729 136.318 1.00 66.52 D C +ATOM 943 NE2 HIS C 568 110.644 100.130 136.231 1.00 66.52 D N +ATOM 944 N ALA C 569 112.359 106.508 137.449 1.00 61.14 D N +ATOM 945 CA ALA C 569 112.813 107.666 138.202 1.00 61.14 D C +ATOM 946 C ALA C 569 111.681 108.254 139.027 1.00 61.14 D C +ATOM 947 O ALA C 569 111.906 108.709 140.152 1.00 61.14 D O +ATOM 948 CB ALA C 569 113.396 108.718 137.265 1.00 61.14 D C +ATOM 949 N LYS C 570 110.461 108.232 138.502 1.00 57.08 D N +ATOM 950 CA LYS C 570 109.277 108.548 139.283 1.00 57.08 D C +ATOM 951 C LYS C 570 108.710 107.323 139.980 1.00 57.08 D C +ATOM 952 O LYS C 570 107.629 107.410 140.565 1.00 57.08 D O +ATOM 953 CB LYS C 570 108.204 109.187 138.403 1.00 57.08 D C +ATOM 954 CG LYS C 570 108.594 110.482 137.751 1.00 57.08 D C +ATOM 955 CD LYS C 570 109.198 111.446 138.734 1.00 57.08 D C +ATOM 956 CE LYS C 570 109.527 112.750 138.050 1.00 57.08 D C +ATOM 957 NZ LYS C 570 108.337 113.321 137.375 1.00 57.08 D N1+ +ATOM 958 N SER C 571 109.423 106.194 139.923 1.00 69.89 D N +ATOM 959 CA SER C 571 109.198 104.994 140.744 1.00 69.89 D C +ATOM 960 C SER C 571 107.802 104.396 140.562 1.00 69.89 D C +ATOM 961 O SER C 571 107.030 104.267 141.511 1.00 69.89 D O +ATOM 962 CB SER C 571 109.476 105.258 142.229 1.00 69.89 D C +ATOM 963 OG SER C 571 108.719 106.317 142.783 1.00 69.89 D O +ATOM 964 N ILE C 572 107.489 104.013 139.332 1.00 66.05 D N +ATOM 965 CA ILE C 572 106.269 103.286 139.010 1.00 66.05 D C +ATOM 966 C ILE C 572 106.679 101.899 138.565 1.00 66.05 D C +ATOM 967 O ILE C 572 107.623 101.752 137.785 1.00 66.05 D O +ATOM 968 CB ILE C 572 105.455 103.988 137.908 1.00 66.05 D C +ATOM 969 CG1 ILE C 572 105.019 105.389 138.323 1.00 66.05 D C +ATOM 970 CG2 ILE C 572 104.244 103.189 137.503 1.00 66.05 D C +ATOM 971 CD1 ILE C 572 105.883 106.480 137.810 1.00 66.05 D C +ATOM 972 N ILE C 573 105.992 100.883 139.065 1.00 79.07 D N +ATOM 973 CA ILE C 573 106.125 99.531 138.546 1.00 79.07 D C +ATOM 974 C ILE C 573 105.130 99.372 137.407 1.00 79.07 D C +ATOM 975 O ILE C 573 103.920 99.291 137.642 1.00 79.07 D O +ATOM 976 CB ILE C 573 105.876 98.480 139.637 1.00 79.07 D C +ATOM 977 CG1 ILE C 573 106.882 98.641 140.769 1.00 79.07 D C +ATOM 978 CG2 ILE C 573 105.956 97.080 139.058 1.00 79.07 D C +ATOM 979 CD1 ILE C 573 108.288 98.304 140.378 1.00 79.07 D C +ATOM 980 N HIS C 574 105.619 99.338 136.173 1.00 70.94 D N +ATOM 981 CA HIS C 574 104.780 98.895 135.068 1.00 70.94 D C +ATOM 982 C HIS C 574 104.604 97.400 135.243 1.00 70.94 D C +ATOM 983 O HIS C 574 105.440 96.612 134.797 1.00 70.94 D O +ATOM 984 CB HIS C 574 105.400 99.234 133.720 1.00 70.94 D C +ATOM 985 CG HIS C 574 104.447 99.133 132.570 1.00 70.94 D C +ATOM 986 CD2 HIS C 574 104.175 99.996 131.565 1.00 70.94 D C +ATOM 987 ND1 HIS C 574 103.647 98.033 132.353 1.00 70.94 D N +ATOM 988 CE1 HIS C 574 102.921 98.224 131.269 1.00 70.94 D C +ATOM 989 NE2 HIS C 574 103.224 99.407 130.771 1.00 70.94 D N +ATOM 990 N ARG C 575 103.514 97.021 135.896 1.00 92.05 D N +ATOM 991 CA ARG C 575 103.384 95.677 136.435 1.00 92.05 D C +ATOM 992 C ARG C 575 103.204 94.644 135.336 1.00 92.05 D C +ATOM 993 O ARG C 575 103.733 93.532 135.427 1.00 92.05 D O +ATOM 994 CB ARG C 575 102.211 95.661 137.405 1.00 92.05 D C +ATOM 995 CG ARG C 575 101.852 94.353 138.037 1.00 92.05 D C +ATOM 996 CD ARG C 575 100.529 94.541 138.759 1.00 92.05 D C +ATOM 997 NE ARG C 575 99.974 93.314 139.313 1.00 92.05 D N +ATOM 998 CZ ARG C 575 98.767 93.242 139.860 1.00 92.05 D C +ATOM 999 NH1 ARG C 575 98.003 94.320 139.912 1.00 92.05 D N1+ +ATOM 1000 NH2 ARG C 575 98.321 92.097 140.350 1.00 92.05 D N +ATOM 1001 N ASP C 576 102.489 94.995 134.278 1.00 89.00 D N +ATOM 1002 CA ASP C 576 102.153 94.047 133.224 1.00 89.00 D C +ATOM 1003 C ASP C 576 102.632 94.657 131.914 1.00 89.00 D C +ATOM 1004 O ASP C 576 101.870 95.290 131.188 1.00 89.00 D O +ATOM 1005 CB ASP C 576 100.642 93.752 133.218 1.00 89.00 D C +ATOM 1006 CG ASP C 576 100.237 92.613 132.274 1.00 89.00 D C +ATOM 1007 OD1 ASP C 576 99.428 91.768 132.714 1.00 89.00 D O +ATOM 1008 OD2 ASP C 576 100.676 92.551 131.108 1.00 89.00 D O1- +ATOM 1009 N LEU C 577 103.900 94.442 131.607 1.00 78.84 D N +ATOM 1010 CA LEU C 577 104.432 94.887 130.332 1.00 78.84 D C +ATOM 1011 C LEU C 577 104.345 93.753 129.331 1.00 78.84 D C +ATOM 1012 O LEU C 577 104.665 92.607 129.653 1.00 78.84 D O +ATOM 1013 CB LEU C 577 105.871 95.353 130.490 1.00 78.84 D C +ATOM 1014 CG LEU C 577 106.526 95.936 129.246 1.00 78.84 D C +ATOM 1015 CD1 LEU C 577 105.648 96.982 128.608 1.00 78.84 D C +ATOM 1016 CD2 LEU C 577 107.847 96.537 129.632 1.00 78.84 D C +ATOM 1017 N LYS C 578 103.890 94.062 128.129 1.00 82.93 D N +ATOM 1018 CA LYS C 578 103.875 93.114 127.033 1.00 82.93 D C +ATOM 1019 C LYS C 578 104.592 93.735 125.848 1.00 82.93 D C +ATOM 1020 O LYS C 578 105.002 94.896 125.879 1.00 82.93 D O +ATOM 1021 CB LYS C 578 102.447 92.734 126.637 1.00 82.93 D C +ATOM 1022 CG LYS C 578 101.519 92.331 127.772 1.00 82.93 D C +ATOM 1023 CD LYS C 578 100.143 91.985 127.227 1.00 82.93 D C +ATOM 1024 CE LYS C 578 99.067 92.210 128.266 1.00 82.93 D C +ATOM 1025 NZ LYS C 578 97.713 92.129 127.676 1.00 82.93 D N1+ +ATOM 1026 N SER C 579 104.734 92.948 124.790 1.00 78.98 D N +ATOM 1027 CA SER C 579 105.357 93.449 123.578 1.00 78.98 D C +ATOM 1028 C SER C 579 104.386 94.183 122.672 1.00 78.98 D C +ATOM 1029 O SER C 579 104.824 94.765 121.678 1.00 78.98 D O +ATOM 1030 CB SER C 579 105.993 92.308 122.793 1.00 78.98 D C +ATOM 1031 OG SER C 579 105.000 91.469 122.243 1.00 78.98 D O +ATOM 1032 N ASN C 580 103.089 94.161 122.969 1.00 76.24 D N +ATOM 1033 CA ASN C 580 102.109 94.849 122.143 1.00 76.24 D C +ATOM 1034 C ASN C 580 101.520 96.080 122.806 1.00 76.24 D C +ATOM 1035 O ASN C 580 100.664 96.732 122.204 1.00 76.24 D O +ATOM 1036 CB ASN C 580 100.983 93.899 121.723 1.00 76.24 D C +ATOM 1037 CG ASN C 580 100.458 93.072 122.855 1.00 76.24 D C +ATOM 1038 ND2 ASN C 580 99.744 92.005 122.523 1.00 76.24 D N +ATOM 1039 OD1 ASN C 580 100.702 93.366 124.014 1.00 76.24 D O +ATOM 1040 N ASN C 581 101.950 96.426 124.015 1.00 74.02 D N +ATOM 1041 CA ASN C 581 101.546 97.687 124.613 1.00 74.02 D C +ATOM 1042 C ASN C 581 102.471 98.829 124.243 1.00 74.02 D C +ATOM 1043 O ASN C 581 102.367 99.909 124.831 1.00 74.02 D O +ATOM 1044 CB ASN C 581 101.460 97.566 126.129 1.00 74.02 D C +ATOM 1045 CG ASN C 581 100.527 96.473 126.564 1.00 74.02 D C +ATOM 1046 ND2 ASN C 581 99.258 96.596 126.206 1.00 74.02 D N +ATOM 1047 OD1 ASN C 581 100.941 95.513 127.188 1.00 74.02 D O +ATOM 1048 N ILE C 582 103.366 98.618 123.303 1.00 60.74 D N +ATOM 1049 CA ILE C 582 104.189 99.686 122.770 1.00 60.74 D C +ATOM 1050 C ILE C 582 103.533 100.091 121.466 1.00 60.74 D C +ATOM 1051 O ILE C 582 102.896 99.272 120.800 1.00 60.74 D O +ATOM 1052 CB ILE C 582 105.659 99.264 122.560 1.00 60.74 D C +ATOM 1053 CG1 ILE C 582 106.206 98.525 123.764 1.00 60.74 D C +ATOM 1054 CG2 ILE C 582 106.531 100.448 122.531 1.00 60.74 D C +ATOM 1055 CD1 ILE C 582 106.261 97.053 123.590 1.00 60.74 D C +ATOM 1056 N PHE C 583 103.660 101.358 121.099 1.00 72.70 D N +ATOM 1057 CA PHE C 583 102.908 101.861 119.964 1.00 72.70 D C +ATOM 1058 C PHE C 583 103.711 102.959 119.301 1.00 72.70 D C +ATOM 1059 O PHE C 583 104.331 103.770 119.988 1.00 72.70 D O +ATOM 1060 CB PHE C 583 101.563 102.416 120.413 1.00 72.70 D C +ATOM 1061 CG PHE C 583 100.413 102.036 119.533 1.00 72.70 D C +ATOM 1062 CD1 PHE C 583 99.743 100.842 119.734 1.00 72.70 D C +ATOM 1063 CD2 PHE C 583 99.975 102.887 118.537 1.00 72.70 D C +ATOM 1064 CE1 PHE C 583 98.673 100.492 118.943 1.00 72.70 D C +ATOM 1065 CE2 PHE C 583 98.902 102.539 117.742 1.00 72.70 D C +ATOM 1066 CZ PHE C 583 98.254 101.338 117.946 1.00 72.70 D C +ATOM 1067 N LEU C 584 103.683 103.008 117.979 1.00 62.35 D N +ATOM 1068 CA LEU C 584 104.477 103.988 117.260 1.00 62.35 D C +ATOM 1069 C LEU C 584 103.608 105.135 116.778 1.00 62.35 D C +ATOM 1070 O LEU C 584 102.473 104.935 116.346 1.00 62.35 D O +ATOM 1071 CB LEU C 584 105.209 103.364 116.078 1.00 62.35 D C +ATOM 1072 CG LEU C 584 106.436 102.547 116.449 1.00 62.35 D C +ATOM 1073 CD1 LEU C 584 106.074 101.095 116.598 1.00 62.35 D C +ATOM 1074 CD2 LEU C 584 107.501 102.740 115.415 1.00 62.35 D C +ATOM 1075 N HIS C 585 104.154 106.334 116.868 1.00 73.93 D N +ATOM 1076 CA HIS C 585 103.520 107.543 116.373 1.00 73.93 D C +ATOM 1077 C HIS C 585 104.101 107.804 114.997 1.00 73.93 D C +ATOM 1078 O HIS C 585 105.266 108.190 114.886 1.00 73.93 D O +ATOM 1079 CB HIS C 585 103.792 108.708 117.315 1.00 73.93 D C +ATOM 1080 CG HIS C 585 102.736 109.765 117.310 1.00 73.93 D C +ATOM 1081 CD2 HIS C 585 102.804 111.090 117.039 1.00 73.93 D C +ATOM 1082 ND1 HIS C 585 101.428 109.514 117.662 1.00 73.93 D N +ATOM 1083 CE1 HIS C 585 100.731 110.633 117.587 1.00 73.93 D C +ATOM 1084 NE2 HIS C 585 101.542 111.604 117.208 1.00 73.93 D N +ATOM 1085 N GLU C 586 103.277 107.602 113.959 1.00 79.48 D N +ATOM 1086 CA GLU C 586 103.595 107.628 112.526 1.00 79.48 D C +ATOM 1087 C GLU C 586 104.931 106.973 112.177 1.00 79.48 D C +ATOM 1088 O GLU C 586 105.687 107.478 111.339 1.00 79.48 D O +ATOM 1089 CB GLU C 586 103.510 109.058 111.952 1.00 79.48 D C +ATOM 1090 CG GLU C 586 104.435 110.146 112.488 1.00 79.48 D C +ATOM 1091 CD GLU C 586 103.866 110.818 113.698 1.00 79.48 D C +ATOM 1092 OE1 GLU C 586 102.702 110.523 114.022 1.00 79.48 D O +ATOM 1093 OE2 GLU C 586 104.576 111.624 114.330 1.00 79.48 D O1- +ATOM 1094 N ASP C 587 105.208 105.838 112.820 1.00 78.91 D N +ATOM 1095 CA ASP C 587 106.336 104.954 112.537 1.00 78.91 D C +ATOM 1096 C ASP C 587 107.700 105.625 112.722 1.00 78.91 D C +ATOM 1097 O ASP C 587 108.680 105.201 112.106 1.00 78.91 D O +ATOM 1098 CB ASP C 587 106.229 104.363 111.122 1.00 78.91 D C +ATOM 1099 CG ASP C 587 105.031 103.455 110.955 1.00 78.91 D C +ATOM 1100 OD1 ASP C 587 104.665 102.745 111.908 1.00 78.91 D O +ATOM 1101 OD2 ASP C 587 104.433 103.472 109.864 1.00 78.91 D O1- +ATOM 1102 N LEU C 588 107.808 106.671 113.541 1.00 70.82 D N +ATOM 1103 CA LEU C 588 109.158 107.189 113.748 1.00 70.82 D C +ATOM 1104 C LEU C 588 109.541 107.396 115.208 1.00 70.82 D C +ATOM 1105 O LEU C 588 110.678 107.101 115.576 1.00 70.82 D O +ATOM 1106 CB LEU C 588 109.334 108.482 112.950 1.00 70.82 D C +ATOM 1107 CG LEU C 588 108.457 109.701 113.191 1.00 70.82 D C +ATOM 1108 CD1 LEU C 588 109.175 110.690 114.084 1.00 70.82 D C +ATOM 1109 CD2 LEU C 588 108.106 110.334 111.863 1.00 70.82 D C +ATOM 1110 N THR C 589 108.632 107.887 116.049 1.00 62.98 D N +ATOM 1111 CA THR C 589 108.867 107.998 117.483 1.00 62.98 D C +ATOM 1112 C THR C 589 107.808 107.205 118.231 1.00 62.98 D C +ATOM 1113 O THR C 589 106.672 107.075 117.775 1.00 62.98 D O +ATOM 1114 CB THR C 589 108.867 109.449 117.965 1.00 62.98 D C +ATOM 1115 CG2 THR C 589 107.647 110.191 117.486 1.00 62.98 D C +ATOM 1116 OG1 THR C 589 108.904 109.463 119.393 1.00 62.98 D O +ATOM 1117 N VAL C 590 108.184 106.656 119.373 1.00 49.63 D N +ATOM 1118 CA VAL C 590 107.398 105.599 119.976 1.00 49.63 D C +ATOM 1119 C VAL C 590 106.656 106.172 121.173 1.00 49.63 D C +ATOM 1120 O VAL C 590 107.015 107.222 121.703 1.00 49.63 D O +ATOM 1121 CB VAL C 590 108.297 104.411 120.359 1.00 49.63 D C +ATOM 1122 CG1 VAL C 590 109.016 104.659 121.644 1.00 49.63 D C +ATOM 1123 CG2 VAL C 590 107.545 103.139 120.376 1.00 49.63 D C +ATOM 1124 N LYS C 591 105.552 105.518 121.550 1.00 53.54 D N +ATOM 1125 CA LYS C 591 104.749 105.891 122.711 1.00 53.54 D C +ATOM 1126 C LYS C 591 104.277 104.632 123.417 1.00 53.54 D C +ATOM 1127 O LYS C 591 103.832 103.685 122.769 1.00 53.54 D O +ATOM 1128 CB LYS C 591 103.519 106.725 122.339 1.00 53.54 D C +ATOM 1129 CG LYS C 591 103.772 107.966 121.516 1.00 53.54 D C +ATOM 1130 CD LYS C 591 103.879 109.199 122.359 1.00 53.54 D C +ATOM 1131 CE LYS C 591 104.595 110.287 121.593 1.00 53.54 D C +ATOM 1132 NZ LYS C 591 103.687 111.216 120.893 1.00 53.54 D N1+ +ATOM 1133 N ILE C 592 104.358 104.619 124.742 1.00 54.11 D N +ATOM 1134 CA ILE C 592 104.002 103.446 125.530 1.00 54.11 D C +ATOM 1135 C ILE C 592 102.843 103.803 126.454 1.00 54.11 D C +ATOM 1136 O ILE C 592 102.855 104.858 127.099 1.00 54.11 D O +ATOM 1137 CB ILE C 592 105.222 102.891 126.300 1.00 54.11 D C +ATOM 1138 CG1 ILE C 592 104.827 101.777 127.257 1.00 54.11 D C +ATOM 1139 CG2 ILE C 592 105.975 103.952 127.040 1.00 54.11 D C +ATOM 1140 CD1 ILE C 592 106.005 101.110 127.869 1.00 54.11 D C +ATOM 1141 N GLY C 593 101.826 102.941 126.482 1.00 70.82 D N +ATOM 1142 CA GLY C 593 100.642 103.141 127.298 1.00 70.82 D C +ATOM 1143 C GLY C 593 100.264 101.882 128.048 1.00 70.82 D C +ATOM 1144 O GLY C 593 101.156 101.126 128.437 1.00 70.82 D O +ATOM 1145 N ASP C 594 98.961 101.645 128.236 1.00 78.17 D N +ATOM 1146 CA ASP C 594 98.404 100.502 128.971 1.00 78.17 D C +ATOM 1147 C ASP C 594 98.925 100.464 130.410 1.00 78.17 D C +ATOM 1148 O ASP C 594 99.681 99.586 130.818 1.00 78.17 D O +ATOM 1149 CB ASP C 594 98.662 99.166 128.260 1.00 78.17 D C +ATOM 1150 CG ASP C 594 97.880 98.007 128.878 1.00 78.17 D C +ATOM 1151 OD1 ASP C 594 96.914 98.266 129.622 1.00 78.17 D O +ATOM 1152 OD2 ASP C 594 98.233 96.836 128.623 1.00 78.17 D O1- +ATOM 1153 N PHE C 595 98.498 101.465 131.171 1.00 75.48 D N +ATOM 1154 CA PHE C 595 98.773 101.520 132.599 1.00 75.48 D C +ATOM 1155 C PHE C 595 97.705 100.825 133.424 1.00 75.48 D C +ATOM 1156 O PHE C 595 97.468 101.213 134.575 1.00 75.48 D O +ATOM 1157 CB PHE C 595 98.932 102.969 133.038 1.00 75.48 D C +ATOM 1158 CG PHE C 595 100.220 103.566 132.618 1.00 75.48 D C +ATOM 1159 CD1 PHE C 595 101.369 102.814 132.654 1.00 75.48 D C +ATOM 1160 CD2 PHE C 595 100.286 104.865 132.173 1.00 75.48 D C +ATOM 1161 CE1 PHE C 595 102.563 103.348 132.266 1.00 75.48 D C +ATOM 1162 CE2 PHE C 595 101.483 105.407 131.782 1.00 75.48 D C +ATOM 1163 CZ PHE C 595 102.623 104.644 131.829 1.00 75.48 D C +ATOM 1164 N GLY C 596 97.059 99.800 132.863 1.00 86.95 D N +ATOM 1165 CA GLY C 596 95.922 99.155 133.494 1.00 86.95 D C +ATOM 1166 C GLY C 596 96.248 98.361 134.741 1.00 86.95 D C +ATOM 1167 O GLY C 596 95.335 98.015 135.496 1.00 86.95 D O +ATOM 1168 N LEU C 597 97.521 98.048 134.970 1.00 80.56 D N +ATOM 1169 CA LEU C 597 97.930 97.427 136.220 1.00 80.56 D C +ATOM 1170 C LEU C 597 99.026 98.220 136.911 1.00 80.56 D C +ATOM 1171 O LEU C 597 99.696 97.689 137.798 1.00 80.56 D O +ATOM 1172 CB LEU C 597 98.383 95.987 135.996 1.00 80.56 D C +ATOM 1173 CG LEU C 597 97.316 94.892 135.973 1.00 80.56 D C +ATOM 1174 CD1 LEU C 597 96.522 94.857 134.680 1.00 80.56 D C +ATOM 1175 CD2 LEU C 597 97.947 93.539 136.245 1.00 80.56 D C +ATOM 1176 N ALA C 598 99.204 99.482 136.534 1.00 80.04 D N +ATOM 1177 CA ALA C 598 100.333 100.267 137.007 1.00 80.04 D C +ATOM 1178 C ALA C 598 100.196 100.577 138.488 1.00 80.04 D C +ATOM 1179 O ALA C 598 99.148 101.040 138.942 1.00 80.04 D O +ATOM 1180 CB ALA C 598 100.441 101.563 136.214 1.00 80.04 D C +ATOM 1181 N THR C 599 101.255 100.301 139.241 1.00 84.21 D N +ATOM 1182 CA THR C 599 101.303 100.520 140.676 1.00 84.21 D C +ATOM 1183 C THR C 599 102.441 101.473 141.008 1.00 84.21 D C +ATOM 1184 O THR C 599 103.401 101.616 140.250 1.00 84.21 D O +ATOM 1185 CB THR C 599 101.506 99.205 141.436 1.00 84.21 D C +ATOM 1186 CG2 THR C 599 100.365 98.244 141.170 1.00 84.21 D C +ATOM 1187 OG1 THR C 599 102.728 98.597 141.007 1.00 84.21 D O +ATOM 1188 N VAL C 600 102.346 102.101 142.172 1.00 91.06 D N +ATOM 1189 CA VAL C 600 103.391 103.002 142.641 1.00 91.06 D C +ATOM 1190 C VAL C 600 104.049 102.254 143.792 1.00 91.06 D C +ATOM 1191 O VAL C 600 103.672 101.113 144.077 1.00 91.06 D O +ATOM 1192 CB VAL C 600 102.817 104.368 143.064 1.00 91.06 D C +ATOM 1193 CG1 VAL C 600 103.851 105.488 142.924 1.00 91.06 D C +ATOM 1194 CG2 VAL C 600 101.584 104.692 142.255 1.00 91.06 D C +ATOM 1195 N LYS C 601 105.065 102.849 144.420 1.00101.00 D N +ATOM 1196 CA LYS C 601 105.775 102.208 145.520 1.00101.00 D C +ATOM 1197 C LYS C 601 104.854 101.984 146.712 1.00101.00 D C +ATOM 1198 O LYS C 601 104.485 102.931 147.414 1.00101.00 D O +ATOM 1199 CB LYS C 601 106.984 103.046 145.928 1.00101.00 D C +ATOM 1200 CG LYS C 601 108.062 103.113 144.866 1.00101.00 D C +ATOM 1201 CD LYS C 601 108.405 101.733 144.338 1.00101.00 D C +ATOM 1202 CE LYS C 601 109.675 101.761 143.523 1.00101.00 D C +ATOM 1203 NZ LYS C 601 109.968 100.433 142.929 1.00101.00 D N1+ +ATOM 1204 N SER C 602 104.493 100.724 146.945 1.00129.91 D N +ATOM 1205 CA SER C 602 103.380 100.356 147.811 1.00129.91 D C +ATOM 1206 C SER C 602 103.843 99.629 149.069 1.00129.91 D C +ATOM 1207 O SER C 602 103.261 98.622 149.475 1.00129.91 D O +ATOM 1208 CB SER C 602 102.371 99.501 147.049 1.00129.91 D C +ATOM 1209 N ARG C 603 104.901 100.130 149.699 1.00138.21 D N +ATOM 1210 CA ARG C 603 105.281 99.636 151.013 1.00138.21 D C +ATOM 1211 C ARG C 603 104.414 100.210 152.124 1.00138.21 D C +ATOM 1212 O ARG C 603 104.433 99.678 153.238 1.00138.21 D O +ATOM 1213 CB ARG C 603 106.750 99.957 151.290 1.00138.21 D C +ATOM 1214 N TRP C 604 103.661 101.274 151.842 1.00151.05 D N +ATOM 1215 CA TRP C 604 102.794 101.922 152.817 1.00151.05 D C +ATOM 1216 C TRP C 604 101.347 101.461 152.734 1.00151.05 D C +ATOM 1217 O TRP C 604 100.621 101.559 153.729 1.00151.05 D O +ATOM 1218 CB TRP C 604 102.841 103.444 152.641 1.00151.05 D C +ATOM 1219 N SER C 605 100.908 100.970 151.578 1.00156.94 D N +ATOM 1220 CA SER C 605 99.576 100.403 151.405 1.00156.94 D C +ATOM 1221 C SER C 605 99.719 99.015 150.796 1.00156.94 D C +ATOM 1222 O SER C 605 100.207 98.879 149.670 1.00156.94 D O +ATOM 1223 CB SER C 605 98.707 101.298 150.520 1.00156.94 D C +ATOM 1224 N GLY C 606 99.302 97.991 151.538 1.00160.42 D N +ATOM 1225 CA GLY C 606 99.455 96.630 151.063 1.00160.42 D C +ATOM 1226 C GLY C 606 98.448 96.272 149.985 1.00160.42 D C +ATOM 1227 O GLY C 606 97.326 96.775 149.953 1.00160.42 D O +ATOM 1228 N SER C 607 98.864 95.376 149.088 1.00156.66 D N +ATOM 1229 CA SER C 607 98.030 94.923 147.985 1.00156.66 D C +ATOM 1230 C SER C 607 97.928 93.403 147.991 1.00156.66 D C +ATOM 1231 O SER C 607 98.857 92.704 148.406 1.00156.66 D O +ATOM 1232 CB SER C 607 98.580 95.400 146.635 1.00156.66 D C +ATOM 1233 N HIS C 608 96.784 92.899 147.523 1.00158.37 D N +ATOM 1234 CA HIS C 608 96.541 91.470 147.383 1.00158.37 D C +ATOM 1235 C HIS C 608 97.029 90.998 146.011 1.00158.37 D C +ATOM 1236 O HIS C 608 97.734 91.721 145.302 1.00158.37 D O +ATOM 1237 CB HIS C 608 95.061 91.160 147.600 1.00158.37 D C +ATOM 1238 N GLN C 609 96.677 89.762 145.637 1.00148.90 D N +ATOM 1239 CA GLN C 609 97.143 89.160 144.389 1.00148.90 D C +ATOM 1240 C GLN C 609 96.617 89.877 143.149 1.00148.90 D C +ATOM 1241 O GLN C 609 97.389 90.560 142.465 1.00148.90 D O +ATOM 1242 CB GLN C 609 96.746 87.682 144.336 1.00148.90 D C +ATOM 1243 N PHE C 610 95.302 89.765 142.900 1.00138.11 D N +ATOM 1244 CA PHE C 610 94.592 90.407 141.778 1.00138.11 D C +ATOM 1245 C PHE C 610 95.250 90.130 140.424 1.00138.11 D C +ATOM 1246 O PHE C 610 95.349 91.012 139.569 1.00138.11 D O +ATOM 1247 CB PHE C 610 94.453 91.914 142.013 1.00138.11 D C +ATOM 1248 N GLU C 611 95.700 88.897 140.224 1.00131.12 D N +ATOM 1249 CA GLU C 611 96.589 88.606 139.104 1.00131.12 D C +ATOM 1250 C GLU C 611 96.354 87.176 138.627 1.00131.12 D C +ATOM 1251 O GLU C 611 95.303 86.585 138.894 1.00131.12 D O +ATOM 1252 CB GLU C 611 98.051 88.850 139.512 1.00131.12 D C +ATOM 1253 N GLN C 612 97.329 86.657 137.867 1.00134.70 D N +ATOM 1254 CA GLN C 612 97.397 85.274 137.378 1.00134.70 D C +ATOM 1255 C GLN C 612 96.258 84.935 136.421 1.00134.70 D C +ATOM 1256 O GLN C 612 95.808 83.789 136.358 1.00134.70 D O +ATOM 1257 CB GLN C 612 97.456 84.262 138.528 1.00134.70 D C +ATOM 1258 N LEU C 613 95.790 85.925 135.660 1.00136.44 D N +ATOM 1259 CA LEU C 613 94.866 85.682 134.548 1.00136.44 D C +ATOM 1260 C LEU C 613 95.138 86.764 133.501 1.00136.44 D C +ATOM 1261 O LEU C 613 94.586 87.865 133.571 1.00136.44 D O +ATOM 1262 CB LEU C 613 93.415 85.687 135.002 1.00136.44 D C +ATOM 1263 N SER C 614 95.988 86.432 132.534 1.00129.75 D N +ATOM 1264 CA SER C 614 96.415 87.388 131.522 1.00129.75 D C +ATOM 1265 C SER C 614 96.940 86.623 130.319 1.00129.75 D C +ATOM 1266 O SER C 614 97.156 85.411 130.372 1.00129.75 D O +ATOM 1267 CB SER C 614 97.488 88.337 132.062 1.00129.75 D C +ATOM 1268 N GLY C 615 97.146 87.355 129.231 1.00124.64 D N +ATOM 1269 CA GLY C 615 97.774 86.828 128.042 1.00124.64 D C +ATOM 1270 C GLY C 615 99.276 86.988 128.010 1.00124.64 D C +ATOM 1271 O GLY C 615 99.893 86.758 126.965 1.00124.64 D O +ATOM 1272 N SER C 616 99.884 87.371 129.128 1.00117.86 D N +ATOM 1273 CA SER C 616 101.322 87.621 129.205 1.00117.86 D C +ATOM 1274 C SER C 616 102.094 86.371 129.613 1.00117.86 D C +ATOM 1275 O SER C 616 102.917 86.401 130.525 1.00117.86 D O +ATOM 1276 CB SER C 616 101.589 88.763 130.178 1.00117.86 D C +ATOM 1277 N ILE C 617 101.844 85.256 128.928 1.00120.43 D N +ATOM 1278 CA ILE C 617 102.563 84.035 129.266 1.00120.43 D C +ATOM 1279 C ILE C 617 103.953 84.045 128.651 1.00120.43 D C +ATOM 1280 O ILE C 617 104.912 83.579 129.275 1.00120.43 D O +ATOM 1281 CB ILE C 617 101.769 82.791 128.831 1.00120.43 D C +ATOM 1282 CG1 ILE C 617 101.129 82.997 127.458 1.00120.43 D C +ATOM 1283 CG2 ILE C 617 100.705 82.456 129.855 1.00120.43 D C +ATOM 1284 CD1 ILE C 617 100.577 81.727 126.853 1.00120.43 D C +ATOM 1285 N LEU C 618 104.094 84.592 127.443 1.00111.31 D N +ATOM 1286 CA LEU C 618 105.369 84.602 126.742 1.00111.31 D C +ATOM 1287 C LEU C 618 106.334 85.644 127.284 1.00111.31 D C +ATOM 1288 O LEU C 618 107.499 85.649 126.881 1.00111.31 D O +ATOM 1289 CB LEU C 618 105.137 84.834 125.250 1.00111.31 D C +ATOM 1290 CG LEU C 618 104.323 83.743 124.551 1.00111.31 D C +ATOM 1291 CD1 LEU C 618 103.894 84.186 123.163 1.00111.31 D C +ATOM 1292 CD2 LEU C 618 105.116 82.458 124.476 1.00111.31 D C +ATOM 1293 N TRP C 619 105.875 86.532 128.166 1.00108.92 D N +ATOM 1294 CA TRP C 619 106.730 87.455 128.921 1.00108.92 D C +ATOM 1295 C TRP C 619 106.221 87.438 130.360 1.00108.92 D C +ATOM 1296 O TRP C 619 105.404 88.274 130.754 1.00108.92 D O +ATOM 1297 CB TRP C 619 106.704 88.848 128.315 1.00108.92 D C +ATOM 1298 CG TRP C 619 105.470 89.085 127.569 1.00108.92 D C +ATOM 1299 CD1 TRP C 619 104.292 89.516 128.071 1.00108.92 D C +ATOM 1300 CD2 TRP C 619 105.264 88.881 126.166 1.00108.92 D C +ATOM 1301 CE2 TRP C 619 103.929 89.209 125.893 1.00108.92 D C +ATOM 1302 CE3 TRP C 619 106.077 88.445 125.121 1.00108.92 D C +ATOM 1303 NE1 TRP C 619 103.354 89.589 127.075 1.00108.92 D N +ATOM 1304 CZ2 TRP C 619 103.387 89.123 124.617 1.00108.92 D C +ATOM 1305 CZ3 TRP C 619 105.541 88.365 123.855 1.00108.92 D C +ATOM 1306 CH2 TRP C 619 104.208 88.699 123.614 1.00108.92 D C +ATOM 1307 N MET C 620 106.724 86.485 131.142 1.00131.39 D N +ATOM 1308 CA MET C 620 106.270 86.262 132.508 1.00131.39 D C +ATOM 1309 C MET C 620 107.473 85.942 133.375 1.00131.39 D C +ATOM 1310 O MET C 620 108.236 85.027 133.058 1.00131.39 D O +ATOM 1311 CB MET C 620 105.254 85.117 132.575 1.00131.39 D C +ATOM 1312 N ALA C 621 107.630 86.682 134.464 1.00145.61 D N +ATOM 1313 CA ALA C 621 108.797 86.522 135.313 1.00145.61 D C +ATOM 1314 C ALA C 621 108.700 85.231 136.125 1.00145.61 D C +ATOM 1315 O ALA C 621 107.602 84.745 136.400 1.00145.61 D O +ATOM 1316 CB ALA C 621 108.934 87.723 136.247 1.00145.61 D C +ATOM 1317 N PRO C 622 109.840 84.637 136.499 1.00149.02 D N +ATOM 1318 CA PRO C 622 109.793 83.517 137.449 1.00149.02 D C +ATOM 1319 C PRO C 622 109.346 83.932 138.832 1.00149.02 D C +ATOM 1320 O PRO C 622 108.833 83.091 139.579 1.00149.02 D O +ATOM 1321 CB PRO C 622 111.238 83.009 137.463 1.00149.02 D C +ATOM 1322 CG PRO C 622 112.042 84.189 137.063 1.00149.02 D C +ATOM 1323 CD PRO C 622 111.212 84.887 136.030 1.00149.02 D C +ATOM 1324 N GLU C 623 109.531 85.200 139.196 1.00152.13 D N +ATOM 1325 CA GLU C 623 108.963 85.712 140.435 1.00152.13 D C +ATOM 1326 C GLU C 623 107.443 85.748 140.372 1.00152.13 D C +ATOM 1327 O GLU C 623 106.776 85.555 141.395 1.00152.13 D O +ATOM 1328 CB GLU C 623 109.531 87.104 140.721 1.00152.13 D C +ATOM 1329 CG GLU C 623 110.828 87.114 141.535 1.00152.13 D C +ATOM 1330 CD GLU C 623 111.985 86.405 140.849 1.00152.13 D C +ATOM 1331 OE1 GLU C 623 112.069 86.449 139.604 1.00152.13 D O +ATOM 1332 OE2 GLU C 623 112.813 85.800 141.562 1.00152.13 D O1- +ATOM 1333 N VAL C 624 106.888 85.978 139.179 1.00155.14 D N +ATOM 1334 CA VAL C 624 105.443 85.924 138.979 1.00155.14 D C +ATOM 1335 C VAL C 624 104.935 84.498 139.177 1.00155.14 D C +ATOM 1336 O VAL C 624 103.834 84.279 139.700 1.00155.14 D O +ATOM 1337 CB VAL C 624 105.103 86.498 137.588 1.00155.14 D C +ATOM 1338 CG1 VAL C 624 103.667 86.223 137.171 1.00155.14 D C +ATOM 1339 CG2 VAL C 624 105.374 87.987 137.571 1.00155.14 D C +ATOM 1340 N ILE C 625 105.757 83.507 138.826 1.00159.68 D N +ATOM 1341 CA ILE C 625 105.402 82.116 139.086 1.00159.68 D C +ATOM 1342 C ILE C 625 105.422 81.830 140.584 1.00159.68 D C +ATOM 1343 O ILE C 625 104.623 81.027 141.081 1.00159.68 D O +ATOM 1344 CB ILE C 625 106.349 81.170 138.319 1.00159.68 D C +ATOM 1345 CG1 ILE C 625 106.587 81.664 136.886 1.00159.68 D C +ATOM 1346 CG2 ILE C 625 105.815 79.743 138.310 1.00159.68 D C +ATOM 1347 CD1 ILE C 625 105.346 81.768 136.021 1.00159.68 D C +ATOM 1348 N ARG C 626 106.302 82.504 141.331 1.00164.60 D N +ATOM 1349 CA ARG C 626 106.451 82.216 142.756 1.00164.60 D C +ATOM 1350 C ARG C 626 105.300 82.799 143.568 1.00164.60 D C +ATOM 1351 O ARG C 626 104.736 82.115 144.432 1.00164.60 D O +ATOM 1352 CB ARG C 626 107.793 82.750 143.260 1.00164.60 D C +ATOM 1353 N MET C 627 104.955 84.068 143.304 1.00166.50 D N +ATOM 1354 CA MET C 627 103.847 84.800 143.934 1.00166.50 D C +ATOM 1355 C MET C 627 103.992 84.853 145.459 1.00166.50 D C +ATOM 1356 O MET C 627 103.166 84.331 146.210 1.00166.50 D O +ATOM 1357 CB MET C 627 102.491 84.213 143.521 1.00166.50 D C +ATOM 1358 N GLN C 628 105.067 85.501 145.905 1.00165.56 D N +ATOM 1359 CA GLN C 628 105.409 85.534 147.319 1.00165.56 D C +ATOM 1360 C GLN C 628 104.547 86.548 148.068 1.00165.56 D C +ATOM 1361 O GLN C 628 103.794 87.325 147.477 1.00165.56 D O +ATOM 1362 CB GLN C 628 106.890 85.860 147.506 1.00165.56 D C +ATOM 1363 N ASP C 629 104.665 86.521 149.400 1.00167.27 D N +ATOM 1364 CA ASP C 629 103.958 87.490 150.235 1.00167.27 D C +ATOM 1365 C ASP C 629 104.534 88.888 150.059 1.00167.27 D C +ATOM 1366 O ASP C 629 103.787 89.872 150.025 1.00167.27 D O +ATOM 1367 CB ASP C 629 104.016 87.064 151.701 1.00167.27 D C +ATOM 1368 N LYS C 630 105.857 88.998 149.969 1.00162.09 D N +ATOM 1369 CA LYS C 630 106.458 90.185 149.381 1.00162.09 D C +ATOM 1370 C LYS C 630 106.080 90.227 147.909 1.00162.09 D C +ATOM 1371 O LYS C 630 106.127 89.198 147.227 1.00162.09 D O +ATOM 1372 CB LYS C 630 107.975 90.162 149.547 1.00162.09 D C +ATOM 1373 N ASN C 631 105.673 91.400 147.434 1.00143.89 D N +ATOM 1374 CA ASN C 631 105.144 91.546 146.084 1.00143.89 D C +ATOM 1375 C ASN C 631 106.237 91.282 145.056 1.00143.89 D C +ATOM 1376 O ASN C 631 107.250 91.998 145.045 1.00143.89 D O +ATOM 1377 CB ASN C 631 104.561 92.940 145.886 1.00143.89 D C +ATOM 1378 N PRO C 632 106.085 90.271 144.194 1.00132.32 D N +ATOM 1379 CA PRO C 632 107.177 89.897 143.281 1.00132.32 D C +ATOM 1380 C PRO C 632 107.457 90.912 142.188 1.00132.32 D C +ATOM 1381 O PRO C 632 108.474 90.781 141.496 1.00132.32 D O +ATOM 1382 CB PRO C 632 106.695 88.568 142.685 1.00132.32 D C +ATOM 1383 CG PRO C 632 105.649 88.072 143.626 1.00132.32 D C +ATOM 1384 CD PRO C 632 104.977 89.305 144.137 1.00132.32 D C +ATOM 1385 N TYR C 633 106.607 91.909 142.001 1.00112.43 D N +ATOM 1386 CA TYR C 633 106.919 92.966 141.061 1.00112.43 D C +ATOM 1387 C TYR C 633 107.941 93.907 141.677 1.00112.43 D C +ATOM 1388 O TYR C 633 107.814 94.315 142.834 1.00112.43 D O +ATOM 1389 CB TYR C 633 105.649 93.711 140.663 1.00112.43 D C +ATOM 1390 CG TYR C 633 104.693 92.800 139.946 1.00112.43 D C +ATOM 1391 CD1 TYR C 633 104.942 92.404 138.644 1.00112.43 D C +ATOM 1392 CD2 TYR C 633 103.568 92.302 140.581 1.00112.43 D C +ATOM 1393 CE1 TYR C 633 104.092 91.551 137.984 1.00112.43 D C +ATOM 1394 CE2 TYR C 633 102.708 91.447 139.929 1.00112.43 D C +ATOM 1395 CZ TYR C 633 102.978 91.079 138.628 1.00112.43 D C +ATOM 1396 OH TYR C 633 102.131 90.231 137.958 1.00112.43 D O +ATOM 1397 N SER C 634 108.975 94.222 140.903 1.00 99.90 D N +ATOM 1398 CA SER C 634 110.059 95.078 141.361 1.00 99.90 D C +ATOM 1399 C SER C 634 110.701 95.722 140.146 1.00 99.90 D C +ATOM 1400 O SER C 634 110.402 95.366 139.004 1.00 99.90 D O +ATOM 1401 CB SER C 634 111.101 94.289 142.147 1.00 99.90 D C +ATOM 1402 OG SER C 634 112.057 93.740 141.258 1.00 99.90 D O +ATOM 1403 N PHE C 635 111.581 96.689 140.414 1.00 85.02 D N +ATOM 1404 CA PHE C 635 112.424 97.245 139.363 1.00 85.02 D C +ATOM 1405 C PHE C 635 113.264 96.159 138.712 1.00 85.02 D C +ATOM 1406 O PHE C 635 113.367 96.095 137.484 1.00 85.02 D O +ATOM 1407 CB PHE C 635 113.340 98.324 139.937 1.00 85.02 D C +ATOM 1408 CG PHE C 635 112.693 99.668 140.098 1.00 85.02 D C +ATOM 1409 CD1 PHE C 635 111.412 99.903 139.652 1.00 85.02 D C +ATOM 1410 CD2 PHE C 635 113.388 100.705 140.703 1.00 85.02 D C +ATOM 1411 CE1 PHE C 635 110.837 101.141 139.805 1.00 85.02 D C +ATOM 1412 CE2 PHE C 635 112.816 101.947 140.859 1.00 85.02 D C +ATOM 1413 CZ PHE C 635 111.543 102.165 140.410 1.00 85.02 D C +ATOM 1414 N GLN C 636 113.846 95.277 139.525 1.00 95.69 D N +ATOM 1415 CA GLN C 636 114.648 94.181 138.997 1.00 95.69 D C +ATOM 1416 C GLN C 636 113.790 93.149 138.283 1.00 95.69 D C +ATOM 1417 O GLN C 636 114.275 92.460 137.381 1.00 95.69 D O +ATOM 1418 CB GLN C 636 115.439 93.520 140.125 1.00 95.69 D C +ATOM 1419 CG GLN C 636 116.438 94.433 140.804 1.00 95.69 D C +ATOM 1420 CD GLN C 636 117.716 94.575 140.011 1.00 95.69 D C +ATOM 1421 NE2 GLN C 636 117.789 95.612 139.187 1.00 95.69 D N +ATOM 1422 OE1 GLN C 636 118.629 93.760 140.134 1.00 95.69 D O +ATOM 1423 N SER C 637 112.527 93.020 138.666 1.00 93.97 D N +ATOM 1424 CA SER C 637 111.639 92.109 137.965 1.00 93.97 D C +ATOM 1425 C SER C 637 111.002 92.750 136.748 1.00 93.97 D C +ATOM 1426 O SER C 637 110.198 92.101 136.072 1.00 93.97 D O +ATOM 1427 CB SER C 637 110.549 91.600 138.905 1.00 93.97 D C +ATOM 1428 OG SER C 637 109.632 92.629 139.204 1.00 93.97 D O +ATOM 1429 N ASP C 638 111.333 94.004 136.465 1.00 82.97 D N +ATOM 1430 CA ASP C 638 110.769 94.707 135.326 1.00 82.97 D C +ATOM 1431 C ASP C 638 111.644 94.621 134.090 1.00 82.97 D C +ATOM 1432 O ASP C 638 111.128 94.671 132.970 1.00 82.97 D O +ATOM 1433 CB ASP C 638 110.546 96.172 135.679 1.00 82.97 D C +ATOM 1434 CG ASP C 638 109.713 96.880 134.662 1.00 82.97 D C +ATOM 1435 OD1 ASP C 638 108.899 96.210 134.003 1.00 82.97 D O +ATOM 1436 OD2 ASP C 638 109.874 98.105 134.517 1.00 82.97 D O1- +ATOM 1437 N VAL C 639 112.959 94.493 134.263 1.00 81.92 D N +ATOM 1438 CA VAL C 639 113.841 94.438 133.108 1.00 81.92 D C +ATOM 1439 C VAL C 639 113.751 93.112 132.384 1.00 81.92 D C +ATOM 1440 O VAL C 639 114.145 93.032 131.219 1.00 81.92 D O +ATOM 1441 CB VAL C 639 115.301 94.678 133.505 1.00 81.92 D C +ATOM 1442 CG1 VAL C 639 115.526 96.124 133.826 1.00 81.92 D C +ATOM 1443 CG2 VAL C 639 115.651 93.824 134.688 1.00 81.92 D C +ATOM 1444 N TYR C 640 113.258 92.066 133.042 1.00 91.23 D N +ATOM 1445 CA TYR C 640 113.143 90.782 132.370 1.00 91.23 D C +ATOM 1446 C TYR C 640 112.080 90.830 131.291 1.00 91.23 D C +ATOM 1447 O TYR C 640 112.264 90.268 130.206 1.00 91.23 D O +ATOM 1448 CB TYR C 640 112.823 89.682 133.369 1.00 91.23 D C +ATOM 1449 CG TYR C 640 112.408 88.405 132.699 1.00 91.23 D C +ATOM 1450 CD1 TYR C 640 113.280 87.723 131.865 1.00 91.23 D C +ATOM 1451 CD2 TYR C 640 111.145 87.890 132.888 1.00 91.23 D C +ATOM 1452 CE1 TYR C 640 112.900 86.569 131.243 1.00 91.23 D C +ATOM 1453 CE2 TYR C 640 110.759 86.737 132.271 1.00 91.23 D C +ATOM 1454 CZ TYR C 640 111.635 86.081 131.453 1.00 91.23 D C +ATOM 1455 OH TYR C 640 111.236 84.923 130.843 1.00 91.23 D O +ATOM 1456 N ALA C 641 110.968 91.504 131.566 1.00 87.32 D N +ATOM 1457 CA ALA C 641 109.992 91.736 130.514 1.00 87.32 D C +ATOM 1458 C ALA C 641 110.539 92.687 129.461 1.00 87.32 D C +ATOM 1459 O ALA C 641 110.164 92.585 128.290 1.00 87.32 D O +ATOM 1460 CB ALA C 641 108.690 92.269 131.102 1.00 87.32 D C +ATOM 1461 N PHE C 642 111.437 93.599 129.847 1.00 64.76 D N +ATOM 1462 CA PHE C 642 112.125 94.404 128.847 1.00 64.76 D C +ATOM 1463 C PHE C 642 113.093 93.563 128.037 1.00 64.76 D C +ATOM 1464 O PHE C 642 113.370 93.884 126.880 1.00 64.76 D O +ATOM 1465 CB PHE C 642 112.875 95.555 129.503 1.00 64.76 D C +ATOM 1466 CG PHE C 642 113.434 96.540 128.527 1.00 64.76 D C +ATOM 1467 CD1 PHE C 642 112.659 97.569 128.065 1.00 64.76 D C +ATOM 1468 CD2 PHE C 642 114.737 96.445 128.078 1.00 64.76 D C +ATOM 1469 CE1 PHE C 642 113.165 98.479 127.180 1.00 64.76 D C +ATOM 1470 CE2 PHE C 642 115.237 97.347 127.179 1.00 64.76 D C +ATOM 1471 CZ PHE C 642 114.452 98.359 126.730 1.00 64.76 D C +ATOM 1472 N GLY C 643 113.618 92.499 128.618 1.00 75.63 D N +ATOM 1473 CA GLY C 643 114.614 91.717 127.924 1.00 75.63 D C +ATOM 1474 C GLY C 643 114.012 90.833 126.862 1.00 75.63 D C +ATOM 1475 O GLY C 643 114.551 90.707 125.761 1.00 75.63 D O +ATOM 1476 N ILE C 644 112.874 90.222 127.181 1.00 76.59 D N +ATOM 1477 CA ILE C 644 112.244 89.312 126.245 1.00 76.59 D C +ATOM 1478 C ILE C 644 111.588 90.076 125.102 1.00 76.59 D C +ATOM 1479 O ILE C 644 111.364 89.514 124.026 1.00 76.59 D O +ATOM 1480 CB ILE C 644 111.283 88.423 127.049 1.00 76.59 D C +ATOM 1481 CG1 ILE C 644 110.699 87.284 126.209 1.00 76.59 D C +ATOM 1482 CG2 ILE C 644 110.240 89.272 127.693 1.00 76.59 D C +ATOM 1483 CD1 ILE C 644 111.695 86.211 125.872 1.00 76.59 D C +ATOM 1484 N VAL C 645 111.310 91.365 125.294 1.00 71.93 D N +ATOM 1485 CA VAL C 645 110.964 92.225 124.167 1.00 71.93 D C +ATOM 1486 C VAL C 645 112.149 92.349 123.221 1.00 71.93 D C +ATOM 1487 O VAL C 645 112.022 92.122 122.013 1.00 71.93 D O +ATOM 1488 CB VAL C 645 110.496 93.603 124.669 1.00 71.93 D C +ATOM 1489 CG1 VAL C 645 110.587 94.659 123.570 1.00 71.93 D C +ATOM 1490 CG2 VAL C 645 109.086 93.509 125.200 1.00 71.93 D C +ATOM 1491 N LEU C 646 113.328 92.670 123.771 1.00 72.42 D N +ATOM 1492 CA LEU C 646 114.519 92.916 122.962 1.00 72.42 D C +ATOM 1493 C LEU C 646 114.973 91.685 122.210 1.00 72.42 D C +ATOM 1494 O LEU C 646 115.524 91.801 121.113 1.00 72.42 D O +ATOM 1495 CB LEU C 646 115.660 93.415 123.834 1.00 72.42 D C +ATOM 1496 CG LEU C 646 115.935 94.901 123.710 1.00 72.42 D C +ATOM 1497 CD1 LEU C 646 116.447 95.133 122.313 1.00 72.42 D C +ATOM 1498 CD2 LEU C 646 114.707 95.736 123.968 1.00 72.42 D C +ATOM 1499 N TYR C 647 114.765 90.505 122.781 1.00 80.84 D N +ATOM 1500 CA TYR C 647 114.987 89.295 122.010 1.00 80.84 D C +ATOM 1501 C TYR C 647 113.953 89.183 120.907 1.00 80.84 D C +ATOM 1502 O TYR C 647 114.299 88.949 119.747 1.00 80.84 D O +ATOM 1503 CB TYR C 647 114.960 88.074 122.922 1.00 80.84 D C +ATOM 1504 CG TYR C 647 114.549 86.804 122.229 1.00 80.84 D C +ATOM 1505 CD1 TYR C 647 115.379 86.190 121.305 1.00 80.84 D C +ATOM 1506 CD2 TYR C 647 113.340 86.208 122.516 1.00 80.84 D C +ATOM 1507 CE1 TYR C 647 114.998 85.035 120.679 1.00 80.84 D C +ATOM 1508 CE2 TYR C 647 112.962 85.055 121.900 1.00 80.84 D C +ATOM 1509 CZ TYR C 647 113.787 84.476 120.983 1.00 80.84 D C +ATOM 1510 OH TYR C 647 113.390 83.319 120.371 1.00 80.84 D O +ATOM 1511 N GLU C 648 112.679 89.390 121.242 1.00 78.72 D N +ATOM 1512 CA GLU C 648 111.627 89.320 120.238 1.00 78.72 D C +ATOM 1513 C GLU C 648 111.690 90.476 119.253 1.00 78.72 D C +ATOM 1514 O GLU C 648 111.113 90.377 118.168 1.00 78.72 D O +ATOM 1515 CB GLU C 648 110.258 89.291 120.909 1.00 78.72 D C +ATOM 1516 N LEU C 649 112.379 91.559 119.597 1.00 74.02 D N +ATOM 1517 CA LEU C 649 112.558 92.655 118.656 1.00 74.02 D C +ATOM 1518 C LEU C 649 113.706 92.382 117.699 1.00 74.02 D C +ATOM 1519 O LEU C 649 113.575 92.575 116.487 1.00 74.02 D O +ATOM 1520 CB LEU C 649 112.815 93.952 119.412 1.00 74.02 D C +ATOM 1521 CG LEU C 649 113.199 95.133 118.546 1.00 74.02 D C +ATOM 1522 CD1 LEU C 649 111.987 95.532 117.783 1.00 74.02 D C +ATOM 1523 CD2 LEU C 649 113.657 96.256 119.415 1.00 74.02 D C +ATOM 1524 N MET C 650 114.841 91.927 118.228 1.00 87.08 D N +ATOM 1525 CA MET C 650 116.049 91.854 117.417 1.00 87.08 D C +ATOM 1526 C MET C 650 116.038 90.649 116.492 1.00 87.08 D C +ATOM 1527 O MET C 650 116.354 90.779 115.306 1.00 87.08 D O +ATOM 1528 CB MET C 650 117.283 91.825 118.312 1.00 87.08 D C +ATOM 1529 CG MET C 650 118.548 92.298 117.629 1.00 87.08 D C +ATOM 1530 SD MET C 650 118.635 94.085 117.426 1.00 87.08 D S +ATOM 1531 CE MET C 650 118.865 94.623 119.119 1.00 87.08 D C +ATOM 1532 N THR C 651 115.668 89.474 116.998 1.00 90.72 D N +ATOM 1533 CA THR C 651 115.686 88.295 116.144 1.00 90.72 D C +ATOM 1534 C THR C 651 114.495 88.231 115.199 1.00 90.72 D C +ATOM 1535 O THR C 651 114.491 87.390 114.295 1.00 90.72 D O +ATOM 1536 CB THR C 651 115.752 87.014 116.980 1.00 90.72 D C +ATOM 1537 CG2 THR C 651 114.391 86.622 117.497 1.00 90.72 D C +ATOM 1538 OG1 THR C 651 116.225 85.947 116.154 1.00 90.72 D O +ATOM 1539 N GLY C 652 113.500 89.098 115.376 1.00 89.76 D N +ATOM 1540 CA GLY C 652 112.364 89.143 114.480 1.00 89.76 D C +ATOM 1541 C GLY C 652 111.473 87.929 114.526 1.00 89.76 D C +ATOM 1542 O GLY C 652 110.733 87.682 113.573 1.00 89.76 D O +ATOM 1543 N GLN C 653 111.527 87.159 115.601 1.00 98.54 D N +ATOM 1544 CA GLN C 653 110.750 85.940 115.740 1.00 98.54 D C +ATOM 1545 C GLN C 653 109.823 86.063 116.939 1.00 98.54 D C +ATOM 1546 O GLN C 653 109.815 87.067 117.653 1.00 98.54 D O +ATOM 1547 CB GLN C 653 111.661 84.717 115.891 1.00 98.54 D C +ATOM 1548 CG GLN C 653 112.490 84.383 114.665 1.00 98.54 D C +ATOM 1549 CD GLN C 653 111.657 83.830 113.531 1.00 98.54 D C +ATOM 1550 NE2 GLN C 653 111.210 82.592 113.678 1.00 98.54 D N +ATOM 1551 OE1 GLN C 653 111.421 84.506 112.533 1.00 98.54 D O +ATOM 1552 N LEU C 654 109.054 85.031 117.152 1.00104.72 D N +ATOM 1553 CA LEU C 654 108.157 84.983 118.293 1.00104.72 D C +ATOM 1554 C LEU C 654 108.833 84.256 119.447 1.00104.72 D C +ATOM 1555 O LEU C 654 109.455 83.209 119.232 1.00104.72 D O +ATOM 1556 CB LEU C 654 106.835 84.313 117.928 1.00104.72 D C +ATOM 1557 CG LEU C 654 106.664 82.838 117.548 1.00104.72 D C +ATOM 1558 CD1 LEU C 654 105.214 82.436 117.721 1.00104.72 D C +ATOM 1559 CD2 LEU C 654 107.086 82.573 116.113 1.00104.72 D C +ATOM 1560 N PRO C 655 108.773 84.803 120.658 1.00110.67 D N +ATOM 1561 CA PRO C 655 109.502 84.199 121.774 1.00110.67 D C +ATOM 1562 C PRO C 655 108.828 82.928 122.237 1.00110.67 D C +ATOM 1563 O PRO C 655 107.598 82.832 122.234 1.00110.67 D O +ATOM 1564 CB PRO C 655 109.456 85.281 122.856 1.00110.67 D C +ATOM 1565 CG PRO C 655 108.243 86.061 122.546 1.00110.67 D C +ATOM 1566 CD PRO C 655 108.056 86.023 121.058 1.00110.67 D C +ATOM 1567 N TYR C 656 109.657 81.966 122.648 1.00126.77 D N +ATOM 1568 CA TYR C 656 109.251 80.600 122.981 1.00126.77 D C +ATOM 1569 C TYR C 656 108.443 79.988 121.832 1.00126.77 D C +ATOM 1570 O TYR C 656 107.242 79.737 121.935 1.00126.77 D O +ATOM 1571 CB TYR C 656 108.472 80.553 124.300 1.00126.77 D C +ATOM 1572 CG TYR C 656 109.299 80.842 125.526 1.00126.77 D C +ATOM 1573 CD1 TYR C 656 110.604 80.384 125.634 1.00126.77 D C +ATOM 1574 CD2 TYR C 656 108.767 81.568 126.585 1.00126.77 D C +ATOM 1575 CE1 TYR C 656 111.360 80.642 126.767 1.00126.77 D C +ATOM 1576 CE2 TYR C 656 109.511 81.833 127.720 1.00126.77 D C +ATOM 1577 CZ TYR C 656 110.804 81.370 127.806 1.00126.77 D C +ATOM 1578 OH TYR C 656 111.542 81.635 128.935 1.00126.77 D O +ATOM 1579 N SER C 657 109.144 79.821 120.710 1.00127.22 D N +ATOM 1580 CA SER C 657 108.558 79.343 119.463 1.00127.22 D C +ATOM 1581 C SER C 657 107.961 77.949 119.610 1.00127.22 D C +ATOM 1582 O SER C 657 106.769 77.753 119.358 1.00127.22 D O +ATOM 1583 CB SER C 657 109.611 79.353 118.355 1.00127.22 D C +ATOM 1584 OG SER C 657 110.312 80.584 118.337 1.00127.22 D O +ATOM 1585 N ASN C 658 108.769 76.980 120.032 1.00133.69 D N +ATOM 1586 CA ASN C 658 108.278 75.619 120.195 1.00133.69 D C +ATOM 1587 C ASN C 658 107.449 75.499 121.466 1.00133.69 D C +ATOM 1588 O ASN C 658 107.968 75.117 122.518 1.00133.69 D O +ATOM 1589 CB ASN C 658 109.442 74.630 120.219 1.00133.69 D C +ATOM 1590 N ILE C 659 106.165 75.839 121.382 1.00146.08 D N +ATOM 1591 CA ILE C 659 105.260 75.726 122.521 1.00146.08 D C +ATOM 1592 C ILE C 659 103.859 75.379 122.034 1.00146.08 D C +ATOM 1593 O ILE C 659 103.223 76.170 121.329 1.00146.08 D O +ATOM 1594 CB ILE C 659 105.246 77.020 123.353 1.00146.08 D C +ATOM 1595 N ASN C 660 103.367 74.195 122.408 1.00155.28 D N +ATOM 1596 CA ASN C 660 102.006 73.814 122.043 1.00155.28 D C +ATOM 1597 C ASN C 660 100.979 74.525 122.917 1.00155.28 D C +ATOM 1598 O ASN C 660 99.965 75.021 122.415 1.00155.28 D O +ATOM 1599 CB ASN C 660 101.841 72.298 122.145 1.00155.28 D C +ATOM 1600 N ASN C 661 101.224 74.581 124.224 1.00157.82 D N +ATOM 1601 CA ASN C 661 100.362 75.286 125.161 1.00157.82 D C +ATOM 1602 C ASN C 661 101.217 75.803 126.309 1.00157.82 D C +ATOM 1603 O ASN C 661 102.450 75.756 126.264 1.00157.82 D O +ATOM 1604 CB ASN C 661 99.237 74.382 125.675 1.00157.82 D C +ATOM 1605 N ARG C 662 100.556 76.294 127.351 1.00157.16 D N +ATOM 1606 CA ARG C 662 101.241 76.752 128.550 1.00157.16 D C +ATOM 1607 C ARG C 662 101.476 75.635 129.556 1.00157.16 D C +ATOM 1608 O ARG C 662 101.818 75.923 130.706 1.00157.16 D O +ATOM 1609 CB ARG C 662 100.451 77.882 129.211 1.00157.16 D C +ATOM 1610 N ASP C 663 101.290 74.373 129.155 1.00161.79 D N +ATOM 1611 CA ASP C 663 101.509 73.254 130.067 1.00161.79 D C +ATOM 1612 C ASP C 663 102.988 73.074 130.386 1.00161.79 D C +ATOM 1613 O ASP C 663 103.365 72.941 131.556 1.00161.79 D O +ATOM 1614 CB ASP C 663 100.933 71.971 129.467 1.00161.79 D C +ATOM 1615 N GLN C 664 103.842 73.075 129.362 1.00161.64 D N +ATOM 1616 CA GLN C 664 105.271 72.897 129.575 1.00161.64 D C +ATOM 1617 C GLN C 664 105.989 74.198 129.901 1.00161.64 D C +ATOM 1618 O GLN C 664 107.126 74.154 130.380 1.00161.64 D O +ATOM 1619 CB GLN C 664 105.912 72.259 128.343 1.00161.64 D C +ATOM 1620 N ILE C 665 105.358 75.345 129.650 1.00163.07 D N +ATOM 1621 CA ILE C 665 106.020 76.630 129.861 1.00163.07 D C +ATOM 1622 C ILE C 665 106.186 76.905 131.348 1.00163.07 D C +ATOM 1623 O ILE C 665 107.306 76.994 131.864 1.00163.07 D O +ATOM 1624 CB ILE C 665 105.228 77.760 129.180 1.00163.07 D C +ATOM 1625 CG1 ILE C 665 104.940 77.412 127.723 1.00163.07 D C +ATOM 1626 CG2 ILE C 665 105.976 79.077 129.286 1.00163.07 D C +ATOM 1627 CD1 ILE C 665 104.194 78.491 126.987 1.00163.07 D C +ATOM 1628 N ILE C 666 105.060 77.000 132.060 1.00168.45 D N +ATOM 1629 CA ILE C 666 105.028 77.491 133.431 1.00168.45 D C +ATOM 1630 C ILE C 666 105.672 76.512 134.410 1.00168.45 D C +ATOM 1631 O ILE C 666 106.058 76.907 135.517 1.00168.45 D O +ATOM 1632 CB ILE C 666 103.563 77.801 133.798 1.00168.45 D C +ATOM 1633 CG1 ILE C 666 102.839 78.401 132.597 1.00168.45 D C +ATOM 1634 CG2 ILE C 666 103.476 78.797 134.926 1.00168.45 D C +ATOM 1635 CD1 ILE C 666 101.357 78.531 132.795 1.00168.45 D C +ATOM 1636 N PHE C 667 105.809 75.240 134.025 1.00171.62 D N +ATOM 1637 CA PHE C 667 106.563 74.296 134.841 1.00171.62 D C +ATOM 1638 C PHE C 667 108.042 74.645 134.877 1.00171.62 D C +ATOM 1639 O PHE C 667 108.716 74.394 135.882 1.00171.62 D O +ATOM 1640 CB PHE C 667 106.397 72.874 134.303 1.00171.62 D C +ATOM 1641 CG PHE C 667 105.141 72.187 134.754 1.00171.62 D C +ATOM 1642 CD1 PHE C 667 104.250 72.813 135.613 1.00171.62 D C +ATOM 1643 CD2 PHE C 667 104.863 70.900 134.325 1.00171.62 D C +ATOM 1644 CE1 PHE C 667 103.101 72.172 136.024 1.00171.62 D C +ATOM 1645 CE2 PHE C 667 103.718 70.253 134.734 1.00171.62 D C +ATOM 1646 CZ PHE C 667 102.836 70.890 135.585 1.00171.62 D C +ATOM 1647 N MET C 668 108.557 75.232 133.803 1.00167.04 D N +ATOM 1648 CA MET C 668 109.992 75.331 133.596 1.00167.04 D C +ATOM 1649 C MET C 668 110.490 76.770 133.559 1.00167.04 D C +ATOM 1650 O MET C 668 111.671 76.997 133.265 1.00167.04 D O +ATOM 1651 CB MET C 668 110.368 74.585 132.311 1.00167.04 D C +ATOM 1652 CG MET C 668 109.998 73.100 132.331 1.00167.04 D C +ATOM 1653 SD MET C 668 109.793 72.331 130.709 1.00167.04 D S +ATOM 1654 CE MET C 668 111.048 73.162 129.745 1.00167.04 D C +ATOM 1655 N VAL C 669 109.630 77.748 133.848 1.00167.64 D N +ATOM 1656 CA VAL C 669 110.093 79.126 133.989 1.00167.64 D C +ATOM 1657 C VAL C 669 110.951 79.268 135.240 1.00167.64 D C +ATOM 1658 O VAL C 669 112.141 79.590 135.167 1.00167.64 D O +ATOM 1659 CB VAL C 669 108.902 80.101 134.022 1.00167.64 D C +ATOM 1660 CG1 VAL C 669 109.384 81.512 134.304 1.00167.64 D C +ATOM 1661 CG2 VAL C 669 108.143 80.058 132.720 1.00167.64 D C +ATOM 1662 N GLY C 670 110.360 79.012 136.406 1.00172.16 D N +ATOM 1663 CA GLY C 670 111.057 79.164 137.664 1.00172.16 D C +ATOM 1664 C GLY C 670 111.883 77.982 138.093 1.00172.16 D C +ATOM 1665 O GLY C 670 112.578 78.063 139.109 1.00172.16 D O +ATOM 1666 N ARG C 671 111.831 76.880 137.345 1.00170.94 D N +ATOM 1667 CA ARG C 671 112.586 75.684 137.700 1.00170.94 D C +ATOM 1668 C ARG C 671 113.989 75.690 137.108 1.00170.94 D C +ATOM 1669 O ARG C 671 114.952 75.342 137.800 1.00170.94 D O +ATOM 1670 CB ARG C 671 111.835 74.430 137.245 1.00170.94 D C +ATOM 1671 N GLY C 672 114.125 76.077 135.842 1.00161.81 D N +ATOM 1672 CA GLY C 672 115.429 76.141 135.217 1.00161.81 D C +ATOM 1673 C GLY C 672 115.567 75.243 134.009 1.00161.81 D C +ATOM 1674 O GLY C 672 116.670 74.795 133.682 1.00161.81 D O +ATOM 1675 N TYR C 673 114.452 74.963 133.336 1.00161.71 D N +ATOM 1676 CA TYR C 673 114.471 74.150 132.131 1.00161.71 D C +ATOM 1677 C TYR C 673 113.937 74.858 130.891 1.00161.71 D C +ATOM 1678 O TYR C 673 114.204 74.389 129.779 1.00161.71 D O +ATOM 1679 CB TYR C 673 113.680 72.851 132.349 1.00161.71 D C +ATOM 1680 N LEU C 674 113.191 75.951 131.042 1.00153.97 D N +ATOM 1681 CA LEU C 674 112.832 76.815 129.926 1.00153.97 D C +ATOM 1682 C LEU C 674 113.702 78.060 129.969 1.00153.97 D C +ATOM 1683 O LEU C 674 113.981 78.597 131.045 1.00153.97 D O +ATOM 1684 CB LEU C 674 111.357 77.217 129.966 1.00153.97 D C +ATOM 1685 N SER C 675 114.148 78.502 128.799 1.00139.09 D N +ATOM 1686 CA SER C 675 115.003 79.673 128.689 1.00139.09 D C +ATOM 1687 C SER C 675 114.774 80.308 127.329 1.00139.09 D C +ATOM 1688 O SER C 675 114.443 79.604 126.367 1.00139.09 D O +ATOM 1689 CB SER C 675 116.493 79.321 128.863 1.00139.09 D C +ATOM 1690 OG SER C 675 116.729 78.503 129.996 1.00139.09 D O +ATOM 1691 N PRO C 676 114.916 81.631 127.217 1.00127.15 D N +ATOM 1692 CA PRO C 676 114.861 82.270 125.896 1.00127.15 D C +ATOM 1693 C PRO C 676 116.156 82.006 125.145 1.00127.15 D C +ATOM 1694 O PRO C 676 117.230 82.434 125.571 1.00127.15 D O +ATOM 1695 CB PRO C 676 114.692 83.758 126.228 1.00127.15 D C +ATOM 1696 CG PRO C 676 114.334 83.804 127.677 1.00127.15 D C +ATOM 1697 CD PRO C 676 114.983 82.625 128.295 1.00127.15 D C +ATOM 1698 N ASP C 677 116.054 81.293 124.027 1.00122.46 D N +ATOM 1699 CA ASP C 677 117.229 80.882 123.261 1.00122.46 D C +ATOM 1700 C ASP C 677 117.641 82.025 122.346 1.00122.46 D C +ATOM 1701 O ASP C 677 117.287 82.071 121.168 1.00122.46 D O +ATOM 1702 CB ASP C 677 116.942 79.609 122.479 1.00122.46 D C +ATOM 1703 CG ASP C 677 117.298 78.365 123.256 1.00122.46 D C +ATOM 1704 OD1 ASP C 677 118.497 78.177 123.545 1.00122.46 D O +ATOM 1705 OD2 ASP C 677 116.384 77.583 123.589 1.00122.46 D O1- +ATOM 1706 N LEU C 678 118.432 82.945 122.890 1.00114.38 D N +ATOM 1707 CA LEU C 678 118.887 84.111 122.146 1.00114.38 D C +ATOM 1708 C LEU C 678 119.960 83.783 121.120 1.00114.38 D C +ATOM 1709 O LEU C 678 120.320 84.657 120.325 1.00114.38 D O +ATOM 1710 CB LEU C 678 119.409 85.176 123.111 1.00114.38 D C +ATOM 1711 N SER C 679 120.463 82.548 121.097 1.00109.41 D N +ATOM 1712 CA SER C 679 121.429 82.132 120.091 1.00109.41 D C +ATOM 1713 C SER C 679 120.827 82.042 118.695 1.00109.41 D C +ATOM 1714 O SER C 679 121.581 81.921 117.724 1.00109.41 D O +ATOM 1715 CB SER C 679 122.038 80.786 120.479 1.00109.41 D C +ATOM 1716 N LYS C 680 119.505 82.095 118.565 1.00102.19 D N +ATOM 1717 CA LYS C 680 118.857 82.264 117.267 1.00102.19 D C +ATOM 1718 C LYS C 680 118.717 83.742 116.915 1.00102.19 D C +ATOM 1719 O LYS C 680 117.639 84.219 116.581 1.00102.19 D O +ATOM 1720 CB LYS C 680 117.501 81.572 117.272 1.00102.19 D C +ATOM 1721 N VAL C 681 119.824 84.477 116.986 1.00 95.32 D N +ATOM 1722 CA VAL C 681 119.825 85.920 116.786 1.00 95.32 D C +ATOM 1723 C VAL C 681 119.834 86.231 115.299 1.00 95.32 D C +ATOM 1724 O VAL C 681 120.003 85.335 114.466 1.00 95.32 D O +ATOM 1725 CB VAL C 681 121.023 86.577 117.490 1.00 95.32 D C +ATOM 1726 N ARG C 682 119.646 87.502 114.958 1.00 89.87 D N +ATOM 1727 CA ARG C 682 119.637 87.929 113.569 1.00 89.87 D C +ATOM 1728 C ARG C 682 121.057 87.938 113.003 1.00 89.87 D C +ATOM 1729 O ARG C 682 122.041 87.662 113.694 1.00 89.87 D O +ATOM 1730 CB ARG C 682 118.996 89.307 113.438 1.00 89.87 D C +ATOM 1731 N SER C 683 121.152 88.266 111.713 1.00 90.40 D N +ATOM 1732 CA SER C 683 122.424 88.172 111.006 1.00 90.40 D C +ATOM 1733 C SER C 683 123.390 89.258 111.431 1.00 90.40 D C +ATOM 1734 O SER C 683 124.606 89.055 111.381 1.00 90.40 D O +ATOM 1735 CB SER C 683 122.191 88.251 109.503 1.00 90.40 D C +ATOM 1736 OG SER C 683 121.278 89.286 109.200 1.00 90.40 D O +ATOM 1737 N ASN C 684 122.879 90.409 111.850 1.00 95.29 D N +ATOM 1738 CA ASN C 684 123.707 91.561 112.204 1.00 95.29 D C +ATOM 1739 C ASN C 684 123.236 92.091 113.558 1.00 95.29 D C +ATOM 1740 O ASN C 684 122.448 93.032 113.635 1.00 95.29 D O +ATOM 1741 CB ASN C 684 123.626 92.618 111.105 1.00 95.29 D C +ATOM 1742 CG ASN C 684 124.561 93.777 111.336 1.00 95.29 D C +ATOM 1743 ND2 ASN C 684 124.328 94.869 110.624 1.00 95.29 D N +ATOM 1744 OD1 ASN C 684 125.486 93.696 112.140 1.00 95.29 D O +ATOM 1745 N CYS C 685 123.733 91.490 114.631 1.00 99.43 D N +ATOM 1746 CA CYS C 685 123.488 91.975 115.980 1.00 99.43 D C +ATOM 1747 C CYS C 685 124.829 92.384 116.558 1.00 99.43 D C +ATOM 1748 O CYS C 685 125.677 91.507 116.794 1.00 99.43 D O +ATOM 1749 CB CYS C 685 122.838 90.907 116.852 1.00 99.43 D C +ATOM 1750 SG CYS C 685 121.600 89.924 115.999 1.00 99.43 D S +ATOM 1751 N PRO C 686 125.078 93.679 116.765 1.00 93.70 D N +ATOM 1752 CA PRO C 686 126.393 94.125 117.238 1.00 93.70 D C +ATOM 1753 C PRO C 686 126.706 93.607 118.634 1.00 93.70 D C +ATOM 1754 O PRO C 686 125.815 93.234 119.401 1.00 93.70 D O +ATOM 1755 CB PRO C 686 126.277 95.653 117.223 1.00 93.70 D C +ATOM 1756 CG PRO C 686 125.186 95.940 116.247 1.00 93.70 D C +ATOM 1757 CD PRO C 686 124.216 94.809 116.390 1.00 93.70 D C +ATOM 1758 N LYS C 687 128.006 93.573 118.940 1.00 90.28 D N +ATOM 1759 CA LYS C 687 128.502 92.768 120.052 1.00 90.28 D C +ATOM 1760 C LYS C 687 128.074 93.319 121.404 1.00 90.28 D C +ATOM 1761 O LYS C 687 127.991 92.561 122.376 1.00 90.28 D O +ATOM 1762 CB LYS C 687 130.023 92.664 119.982 1.00 90.28 D C +ATOM 1763 N ALA C 688 127.792 94.618 121.490 1.00 88.60 D N +ATOM 1764 CA ALA C 688 127.244 95.162 122.727 1.00 88.60 D C +ATOM 1765 C ALA C 688 125.803 94.719 122.921 1.00 88.60 D C +ATOM 1766 O ALA C 688 125.452 94.150 123.961 1.00 88.60 D O +ATOM 1767 CB ALA C 688 127.341 96.686 122.724 1.00 88.60 D C +ATOM 1768 N MET C 689 124.957 94.954 121.916 1.00 81.03 D N +ATOM 1769 CA MET C 689 123.564 94.536 121.989 1.00 81.03 D C +ATOM 1770 C MET C 689 123.414 93.022 121.979 1.00 81.03 D C +ATOM 1771 O MET C 689 122.387 92.511 122.433 1.00 81.03 D O +ATOM 1772 CB MET C 689 122.774 95.152 120.839 1.00 81.03 D C +ATOM 1773 N LYS C 690 124.414 92.293 121.487 1.00 81.80 D N +ATOM 1774 CA LYS C 690 124.397 90.846 121.620 1.00 81.80 D C +ATOM 1775 C LYS C 690 124.664 90.405 123.047 1.00 81.80 D C +ATOM 1776 O LYS C 690 124.248 89.308 123.429 1.00 81.80 D O +ATOM 1777 CB LYS C 690 125.430 90.212 120.688 1.00 81.80 D C +ATOM 1778 N ARG C 691 125.331 91.235 123.843 1.00 80.62 D N +ATOM 1779 CA ARG C 691 125.819 90.806 125.146 1.00 80.62 D C +ATOM 1780 C ARG C 691 124.987 91.305 126.313 1.00 80.62 D C +ATOM 1781 O ARG C 691 124.999 90.667 127.369 1.00 80.62 D O +ATOM 1782 CB ARG C 691 127.267 91.261 125.346 1.00 80.62 D C +ATOM 1783 N LEU C 692 124.286 92.435 126.171 1.00 81.07 D N +ATOM 1784 CA LEU C 692 123.501 92.937 127.295 1.00 81.07 D C +ATOM 1785 C LEU C 692 122.287 92.059 127.540 1.00 81.07 D C +ATOM 1786 O LEU C 692 121.936 91.785 128.693 1.00 81.07 D O +ATOM 1787 CB LEU C 692 123.083 94.395 127.070 1.00 81.07 D C +ATOM 1788 CG LEU C 692 122.156 94.823 125.934 1.00 81.07 D C +ATOM 1789 CD1 LEU C 692 120.728 94.964 126.405 1.00 81.07 D C +ATOM 1790 CD2 LEU C 692 122.632 96.120 125.353 1.00 81.07 D C +ATOM 1791 N MET C 693 121.669 91.564 126.467 1.00 83.59 D N +ATOM 1792 CA MET C 693 120.506 90.705 126.600 1.00 83.59 D C +ATOM 1793 C MET C 693 120.857 89.354 127.196 1.00 83.59 D C +ATOM 1794 O MET C 693 119.958 88.644 127.649 1.00 83.59 D O +ATOM 1795 CB MET C 693 119.838 90.521 125.241 1.00 83.59 D C +ATOM 1796 N ALA C 694 122.136 88.981 127.195 1.00 84.57 D N +ATOM 1797 CA ALA C 694 122.562 87.801 127.932 1.00 84.57 D C +ATOM 1798 C ALA C 694 122.376 88.003 129.428 1.00 84.57 D C +ATOM 1799 O ALA C 694 121.768 87.170 130.108 1.00 84.57 D O +ATOM 1800 CB ALA C 694 124.019 87.481 127.607 1.00 84.57 D C +ATOM 1801 N GLU C 695 122.881 89.114 129.956 1.00 86.23 D N +ATOM 1802 CA GLU C 695 122.738 89.392 131.376 1.00 86.23 D C +ATOM 1803 C GLU C 695 121.407 90.034 131.716 1.00 86.23 D C +ATOM 1804 O GLU C 695 121.089 90.153 132.902 1.00 86.23 D O +ATOM 1805 CB GLU C 695 123.873 90.296 131.858 1.00 86.23 D C +ATOM 1806 N CYS C 696 120.630 90.451 130.716 1.00 92.69 D N +ATOM 1807 CA CYS C 696 119.364 91.116 130.999 1.00 92.69 D C +ATOM 1808 C CYS C 696 118.326 90.132 131.508 1.00 92.69 D C +ATOM 1809 O CYS C 696 117.822 90.267 132.626 1.00 92.69 D O +ATOM 1810 CB CYS C 696 118.841 91.827 129.761 1.00 92.69 D C +ATOM 1811 SG CYS C 696 117.592 93.021 130.176 1.00 92.69 D S +ATOM 1812 N LEU C 697 118.003 89.118 130.710 1.00 94.17 D N +ATOM 1813 CA LEU C 697 117.001 88.127 131.093 1.00 94.17 D C +ATOM 1814 C LEU C 697 117.622 86.996 131.920 1.00 94.17 D C +ATOM 1815 O LEU C 697 117.444 85.809 131.659 1.00 94.17 D O +ATOM 1816 CB LEU C 697 116.286 87.625 129.845 1.00 94.17 D C +ATOM 1817 CG LEU C 697 117.130 87.267 128.618 1.00 94.17 D C +ATOM 1818 CD1 LEU C 697 117.374 85.782 128.432 1.00 94.17 D C +ATOM 1819 CD2 LEU C 697 116.527 87.871 127.355 1.00 94.17 D C +ATOM 1820 N LYS C 698 118.334 87.402 132.969 1.00 96.80 D N +ATOM 1821 CA LYS C 698 118.953 86.479 133.901 1.00 96.80 D C +ATOM 1822 C LYS C 698 117.888 85.734 134.696 1.00 96.80 D C +ATOM 1823 O LYS C 698 116.788 86.236 134.932 1.00 96.80 D O +ATOM 1824 CB LYS C 698 119.875 87.236 134.857 1.00 96.80 D C +ATOM 1825 CG LYS C 698 120.977 86.405 135.468 1.00 96.80 D C +ATOM 1826 CD LYS C 698 122.222 86.452 134.616 1.00 96.80 D C +ATOM 1827 CE LYS C 698 123.325 85.606 135.220 1.00 96.80 D C +ATOM 1828 NZ LYS C 698 124.567 85.634 134.404 1.00 96.80 D N1+ +ATOM 1829 N LYS C 699 118.219 84.510 135.094 1.00102.05 D N +ATOM 1830 CA LYS C 699 117.350 83.803 136.021 1.00102.05 D C +ATOM 1831 C LYS C 699 117.511 84.334 137.436 1.00102.05 D C +ATOM 1832 O LYS C 699 116.530 84.403 138.183 1.00102.05 D O +ATOM 1833 CB LYS C 699 117.638 82.303 135.980 1.00102.05 D C +ATOM 1834 N LYS C 700 118.725 84.722 137.811 1.00102.79 D N +ATOM 1835 CA LYS C 700 118.961 85.302 139.125 1.00102.79 D C +ATOM 1836 C LYS C 700 118.394 86.712 139.165 1.00102.79 D C +ATOM 1837 O LYS C 700 118.882 87.605 138.466 1.00102.79 D O +ATOM 1838 CB LYS C 700 120.453 85.309 139.439 1.00102.79 D C +ATOM 1839 N ARG C 701 117.378 86.911 140.009 1.00109.27 D N +ATOM 1840 CA ARG C 701 116.545 88.106 139.931 1.00109.27 D C +ATOM 1841 C ARG C 701 117.268 89.360 140.405 1.00109.27 D C +ATOM 1842 O ARG C 701 116.839 90.473 140.087 1.00109.27 D O +ATOM 1843 CB ARG C 701 115.270 87.900 140.744 1.00109.27 D C +ATOM 1844 N ASP C 702 118.345 89.211 141.166 1.00107.22 D N +ATOM 1845 CA ASP C 702 119.142 90.352 141.583 1.00107.22 D C +ATOM 1846 C ASP C 702 120.365 90.553 140.708 1.00107.22 D C +ATOM 1847 O ASP C 702 121.056 91.565 140.853 1.00107.22 D O +ATOM 1848 CB ASP C 702 119.572 90.195 143.044 1.00107.22 D C +ATOM 1849 N GLU C 703 120.648 89.618 139.802 1.00107.26 D N +ATOM 1850 CA GLU C 703 121.811 89.754 138.933 1.00107.26 D C +ATOM 1851 C GLU C 703 121.524 90.696 137.769 1.00107.26 D C +ATOM 1852 O GLU C 703 122.450 91.169 137.098 1.00107.26 D O +ATOM 1853 CB GLU C 703 122.238 88.378 138.423 1.00107.26 D C +ATOM 1854 N ARG C 704 120.248 90.962 137.510 1.00 95.70 D N +ATOM 1855 CA ARG C 704 119.844 91.751 136.357 1.00 95.70 D C +ATOM 1856 C ARG C 704 120.261 93.209 136.539 1.00 95.70 D C +ATOM 1857 O ARG C 704 120.240 93.720 137.665 1.00 95.70 D O +ATOM 1858 CB ARG C 704 118.331 91.635 136.164 1.00 95.70 D C +ATOM 1859 CG ARG C 704 117.874 90.218 135.906 1.00 95.70 D C +ATOM 1860 CD ARG C 704 116.391 90.085 136.096 1.00 95.70 D C +ATOM 1861 NE ARG C 704 115.910 88.776 135.677 1.00 95.70 D N +ATOM 1862 CZ ARG C 704 114.718 88.286 135.996 1.00 95.70 D C +ATOM 1863 NH1 ARG C 704 113.887 88.996 136.742 1.00 95.70 D N1+ +ATOM 1864 NH2 ARG C 704 114.357 87.086 135.568 1.00 95.70 D N +ATOM 1865 N PRO C 705 120.661 93.898 135.474 1.00 84.36 D N +ATOM 1866 CA PRO C 705 121.244 95.232 135.631 1.00 84.36 D C +ATOM 1867 C PRO C 705 120.193 96.282 135.929 1.00 84.36 D C +ATOM 1868 O PRO C 705 118.990 96.076 135.781 1.00 84.36 D O +ATOM 1869 CB PRO C 705 121.899 95.491 134.276 1.00 84.36 D C +ATOM 1870 CG PRO C 705 121.082 94.704 133.336 1.00 84.36 D C +ATOM 1871 CD PRO C 705 120.677 93.463 134.069 1.00 84.36 D C +ATOM 1872 N LEU C 706 120.682 97.435 136.357 1.00 79.51 D N +ATOM 1873 CA LEU C 706 119.797 98.547 136.637 1.00 79.51 D C +ATOM 1874 C LEU C 706 119.384 99.222 135.339 1.00 79.51 D C +ATOM 1875 O LEU C 706 120.033 99.088 134.300 1.00 79.51 D O +ATOM 1876 CB LEU C 706 120.455 99.557 137.577 1.00 79.51 D C +ATOM 1877 CG LEU C 706 120.261 99.367 139.088 1.00 79.51 D C +ATOM 1878 CD1 LEU C 706 118.786 99.460 139.448 1.00 79.51 D C +ATOM 1879 CD2 LEU C 706 120.863 98.074 139.626 1.00 79.51 D C +ATOM 1880 N PHE C 707 118.279 99.935 135.408 1.00 68.23 D N +ATOM 1881 CA PHE C 707 117.694 100.507 134.206 1.00 68.23 D C +ATOM 1882 C PHE C 707 118.436 101.720 133.647 1.00 68.23 D C +ATOM 1883 O PHE C 707 118.434 101.887 132.425 1.00 68.23 D O +ATOM 1884 CB PHE C 707 116.227 100.861 134.430 1.00 68.23 D C +ATOM 1885 CG PHE C 707 115.391 100.706 133.202 1.00 68.23 D C +ATOM 1886 CD1 PHE C 707 114.845 99.478 132.886 1.00 68.23 D C +ATOM 1887 CD2 PHE C 707 115.194 101.764 132.343 1.00 68.23 D C +ATOM 1888 CE1 PHE C 707 114.091 99.311 131.763 1.00 68.23 D C +ATOM 1889 CE2 PHE C 707 114.441 101.602 131.215 1.00 68.23 D C +ATOM 1890 CZ PHE C 707 113.891 100.371 130.924 1.00 68.23 D C +ATOM 1891 N PRO C 708 119.050 102.613 134.436 1.00 68.99 D N +ATOM 1892 CA PRO C 708 119.931 103.598 133.794 1.00 68.99 D C +ATOM 1893 C PRO C 708 121.215 103.008 133.239 1.00 68.99 D C +ATOM 1894 O PRO C 708 121.911 103.700 132.489 1.00 68.99 D O +ATOM 1895 CB PRO C 708 120.210 104.600 134.914 1.00 68.99 D C +ATOM 1896 CG PRO C 708 119.027 104.519 135.753 1.00 68.99 D C +ATOM 1897 CD PRO C 708 118.713 103.071 135.798 1.00 68.99 D C +ATOM 1898 N GLN C 709 121.561 101.765 133.578 1.00 69.66 D N +ATOM 1899 CA GLN C 709 122.667 101.104 132.895 1.00 69.66 D C +ATOM 1900 C GLN C 709 122.269 100.680 131.491 1.00 69.66 D C +ATOM 1901 O GLN C 709 123.038 100.856 130.540 1.00 69.66 D O +ATOM 1902 CB GLN C 709 123.130 99.889 133.689 1.00 69.66 D C +ATOM 1903 CG GLN C 709 123.683 100.244 135.029 1.00 69.66 D C +ATOM 1904 CD GLN C 709 124.836 101.194 134.906 1.00 69.66 D C +ATOM 1905 NE2 GLN C 709 125.960 100.695 134.413 1.00 69.66 D N +ATOM 1906 OE1 GLN C 709 124.720 102.371 135.234 1.00 69.66 D O +ATOM 1907 N ILE C 710 121.065 100.128 131.340 1.00 58.78 D N +ATOM 1908 CA ILE C 710 120.650 99.593 130.050 1.00 58.78 D C +ATOM 1909 C ILE C 710 120.240 100.688 129.077 1.00 58.78 D C +ATOM 1910 O ILE C 710 120.060 100.420 127.887 1.00 58.78 D O +ATOM 1911 CB ILE C 710 119.553 98.551 130.322 1.00 58.78 D C +ATOM 1912 CG1 ILE C 710 119.420 97.579 129.164 1.00 58.78 D C +ATOM 1913 CG2 ILE C 710 118.248 99.218 130.542 1.00 58.78 D C +ATOM 1914 CD1 ILE C 710 118.602 96.405 129.490 1.00 58.78 D C +ATOM 1915 N LEU C 711 120.102 101.925 129.536 1.00 62.17 D N +ATOM 1916 CA LEU C 711 120.176 103.035 128.601 1.00 62.17 D C +ATOM 1917 C LEU C 711 121.619 103.394 128.307 1.00 62.17 D C +ATOM 1918 O LEU C 711 121.958 103.697 127.159 1.00 62.17 D O +ATOM 1919 CB LEU C 711 119.446 104.261 129.148 1.00 62.17 D C +ATOM 1920 CG LEU C 711 119.695 105.626 128.487 1.00 62.17 D C +ATOM 1921 CD1 LEU C 711 119.303 105.664 127.030 1.00 62.17 D C +ATOM 1922 CD2 LEU C 711 118.979 106.723 129.247 1.00 62.17 D C +ATOM 1923 N ALA C 712 122.481 103.340 129.323 1.00 67.51 D N +ATOM 1924 CA ALA C 712 123.856 103.786 129.154 1.00 67.51 D C +ATOM 1925 C ALA C 712 124.658 102.872 128.243 1.00 67.51 D C +ATOM 1926 O ALA C 712 125.646 103.318 127.656 1.00 67.51 D O +ATOM 1927 CB ALA C 712 124.541 103.895 130.513 1.00 67.51 D C +ATOM 1928 N SER C 713 124.249 101.618 128.094 1.00 67.04 D N +ATOM 1929 CA SER C 713 124.925 100.751 127.143 1.00 67.04 D C +ATOM 1930 C SER C 713 124.487 101.053 125.716 1.00 67.04 D C +ATOM 1931 O SER C 713 125.321 101.161 124.813 1.00 67.04 D O +ATOM 1932 CB SER C 713 124.659 99.292 127.493 1.00 67.04 D C +ATOM 1933 OG SER C 713 123.456 98.866 126.900 1.00 67.04 D O +ATOM 1934 N ILE C 714 123.182 101.211 125.495 1.00 63.24 D N +ATOM 1935 CA ILE C 714 122.675 101.380 124.141 1.00 63.24 D C +ATOM 1936 C ILE C 714 122.938 102.789 123.624 1.00 63.24 D C +ATOM 1937 O ILE C 714 122.942 103.016 122.413 1.00 63.24 D O +ATOM 1938 CB ILE C 714 121.188 100.977 124.121 1.00 63.24 D C +ATOM 1939 CG1 ILE C 714 121.045 99.593 124.735 1.00 63.24 D C +ATOM 1940 CG2 ILE C 714 120.653 100.853 122.725 1.00 63.24 D C +ATOM 1941 CD1 ILE C 714 119.635 99.117 124.855 1.00 63.24 D C +ATOM 1942 N GLU C 715 123.248 103.739 124.494 1.00 77.85 D N +ATOM 1943 CA GLU C 715 123.672 105.032 123.980 1.00 77.85 D C +ATOM 1944 C GLU C 715 125.118 105.031 123.494 1.00 77.85 D C +ATOM 1945 O GLU C 715 125.562 106.038 122.931 1.00 77.85 D O +ATOM 1946 CB GLU C 715 123.486 106.120 125.038 1.00 77.85 D C +ATOM 1947 CG GLU C 715 124.488 106.079 126.185 1.00 77.85 D C +ATOM 1948 CD GLU C 715 124.261 107.189 127.194 1.00 77.85 D C +ATOM 1949 OE1 GLU C 715 123.808 108.276 126.789 1.00 77.85 D O +ATOM 1950 OE2 GLU C 715 124.530 106.975 128.391 1.00 77.85 D O1- +ATOM 1951 N LEU C 716 125.861 103.938 123.694 1.00 73.35 D N +ATOM 1952 CA LEU C 716 127.203 103.805 123.140 1.00 73.35 D C +ATOM 1953 C LEU C 716 127.210 103.365 121.685 1.00 73.35 D C +ATOM 1954 O LEU C 716 128.261 103.433 121.042 1.00 73.35 D O +ATOM 1955 CB LEU C 716 128.017 102.810 123.959 1.00 73.35 D C +ATOM 1956 CG LEU C 716 128.724 103.406 125.164 1.00 73.35 D C +ATOM 1957 CD1 LEU C 716 129.344 102.307 126.001 1.00 73.35 D C +ATOM 1958 CD2 LEU C 716 129.779 104.374 124.679 1.00 73.35 D C +ATOM 1959 N LEU C 717 126.068 102.939 121.148 1.00 63.45 D N +ATOM 1960 CA LEU C 717 125.968 102.450 119.781 1.00 63.45 D C +ATOM 1961 C LEU C 717 125.604 103.550 118.805 1.00 63.45 D C +ATOM 1962 O LEU C 717 124.847 103.311 117.861 1.00 63.45 D O +ATOM 1963 CB LEU C 717 124.952 101.312 119.705 1.00 63.45 D C +ATOM 1964 CG LEU C 717 125.167 100.143 120.662 1.00 63.45 D C +ATOM 1965 CD1 LEU C 717 124.211 99.009 120.365 1.00 63.45 D C +ATOM 1966 CD2 LEU C 717 126.580 99.653 120.564 1.00 63.45 D C +ATOM 1967 N ALA C 718 126.090 104.767 119.039 1.00 73.84 D N +ATOM 1968 CA ALA C 718 125.767 105.880 118.158 1.00 73.84 D C +ATOM 1969 C ALA C 718 126.503 105.775 116.833 1.00 73.84 D C +ATOM 1970 O ALA C 718 125.933 106.062 115.776 1.00 73.84 D O +ATOM 1971 CB ALA C 718 126.108 107.201 118.842 1.00 73.84 D C +ATOM 1972 N ARG C 719 127.773 105.372 116.867 1.00 88.09 D N +ATOM 1973 CA ARG C 719 128.609 105.436 115.671 1.00 88.09 D C +ATOM 1974 C ARG C 719 128.640 104.108 114.922 1.00 88.09 D C +ATOM 1975 O ARG C 719 129.514 103.897 114.075 1.00 88.09 D O +ATOM 1976 CB ARG C 719 130.024 105.866 116.051 1.00 88.09 D C +ATOM 1977 N SER C 720 127.727 103.185 115.265 1.00 90.03 D N +ATOM 1978 CA SER C 720 127.727 101.750 114.878 1.00 90.03 D C +ATOM 1979 C SER C 720 127.808 101.584 113.359 1.00 90.03 D C +ATOM 1980 O SER C 720 128.824 101.083 112.860 1.00 90.03 D O +ATOM 1981 CB SER C 720 126.514 101.099 115.513 1.00 90.03 D C +ATOM 1982 OG SER C 720 125.336 101.517 114.844 1.00 90.03 D O +ATOM 1983 N LEU C 721 126.787 101.970 112.597 1.00 86.38 D N +ATOM 1984 CA LEU C 721 126.753 101.743 111.154 1.00 86.38 D C +ATOM 1985 C LEU C 721 125.970 102.892 110.541 1.00 86.38 D C +ATOM 1986 O LEU C 721 124.789 103.082 110.889 1.00 86.38 D O +ATOM 1987 CB LEU C 721 126.091 100.416 110.777 1.00 86.38 D C +ATOM 1988 CG LEU C 721 126.365 99.086 111.470 1.00 86.38 D C +ATOM 1989 CD1 LEU C 721 125.257 98.115 111.154 1.00 86.38 D C +ATOM 1990 CD2 LEU C 721 127.701 98.531 111.039 1.00 86.38 D C +ATOM 1991 N PRO C 722 126.557 103.684 109.651 1.00 88.56 D N +ATOM 1992 CA PRO C 722 125.764 104.745 109.013 1.00 88.56 D C +ATOM 1993 C PRO C 722 124.777 104.230 107.982 1.00 88.56 D C +ATOM 1994 O PRO C 722 123.632 104.692 107.950 1.00 88.56 D O +ATOM 1995 CB PRO C 722 126.834 105.641 108.380 1.00 88.56 D C +ATOM 1996 CG PRO C 722 128.078 105.334 109.141 1.00 88.56 D C +ATOM 1997 CD PRO C 722 127.996 103.879 109.453 1.00 88.56 D C +ATOM 1998 N LYS C 723 125.180 103.284 107.144 1.00 87.46 D N +ATOM 1999 CA LYS C 723 124.375 102.827 106.020 1.00 87.46 D C +ATOM 2000 C LYS C 723 123.924 101.388 106.225 1.00 87.46 D C +ATOM 2001 O LYS C 723 124.111 100.783 107.282 1.00 87.46 D O +ATOM 2002 CB LYS C 723 125.150 102.957 104.708 1.00 87.46 D C +ATOM 2003 N ILE C 724 123.317 100.843 105.179 1.00 89.22 D N +ATOM 2004 CA ILE C 724 122.799 99.484 105.190 1.00 89.22 D C +ATOM 2005 C ILE C 724 123.947 98.510 104.995 1.00 89.22 D C +ATOM 2006 O ILE C 724 125.078 98.917 104.710 1.00 89.22 D O +ATOM 2007 CB ILE C 724 121.725 99.288 104.107 1.00 89.22 D C +ATOM 2008 N HIS C 725 123.660 97.217 105.168 1.00 96.38 D N +ATOM 2009 CA HIS C 725 124.658 96.177 104.943 1.00 96.38 D C +ATOM 2010 C HIS C 725 125.078 96.096 103.484 1.00 96.38 D C +ATOM 2011 O HIS C 725 126.205 95.687 103.186 1.00 96.38 D O +ATOM 2012 CB HIS C 725 124.112 94.827 105.402 1.00 96.38 D C +ATOM 2013 N ARG C 726 124.194 96.463 102.568 1.00 94.15 D N +ATOM 2014 CA ARG C 726 124.544 96.480 101.157 1.00 94.15 D C +ATOM 2015 C ARG C 726 125.468 97.657 100.890 1.00 94.15 D C +ATOM 2016 O ARG C 726 125.090 98.814 101.094 1.00 94.15 D O +ATOM 2017 CB ARG C 726 123.289 96.568 100.288 1.00 94.15 D C +ATOM 2018 CG ARG C 726 122.692 95.222 99.867 1.00 94.15 D C +ATOM 2019 CD ARG C 726 121.952 94.555 101.017 1.00 94.15 D C +ATOM 2020 NE ARG C 726 120.789 93.793 100.585 1.00 94.15 D N +ATOM 2021 CZ ARG C 726 119.800 93.438 101.395 1.00 94.15 D C +ATOM 2022 NH1 ARG C 726 119.838 93.784 102.672 1.00 94.15 D N1+ +ATOM 2023 NH2 ARG C 726 118.771 92.746 100.932 1.00 94.15 D N +ATOM 2024 N SER C 727 126.683 97.360 100.464 1.00 81.96 D N +ATOM 2025 CA SER C 727 127.626 98.394 100.080 1.00 81.96 D C +ATOM 2026 C SER C 727 127.197 98.968 98.740 1.00 81.96 D C +ATOM 2027 O SER C 727 126.994 98.220 97.781 1.00 81.96 D O +ATOM 2028 CB SER C 727 129.017 97.793 100.005 1.00 81.96 D C +ATOM 2029 OG SER C 727 129.156 96.851 101.044 1.00 81.96 D O +ATOM 2030 N ALA C 728 127.050 100.284 98.674 1.00 73.95 D N +ATOM 2031 CA ALA C 728 126.442 100.935 97.517 1.00 73.95 D C +ATOM 2032 C ALA C 728 127.301 100.876 96.252 1.00 73.95 D C +ATOM 2033 O ALA C 728 128.498 100.621 96.323 1.00 73.95 D O +ATOM 2034 CB ALA C 728 126.129 102.374 97.858 1.00 73.95 D C +HETATM 2035 N SEP C 729 126.678 101.109 95.098 1.00 59.84 D N +HETATM 2036 CA SEP C 729 127.400 101.194 93.835 1.00 59.84 D C +HETATM 2037 C SEP C 729 127.274 102.585 93.254 1.00 59.84 D C +HETATM 2038 O SEP C 729 126.910 103.520 93.950 1.00 59.84 D O +HETATM 2039 CB SEP C 729 126.880 100.170 92.839 1.00 59.84 D C +HETATM 2040 OG SEP C 729 126.694 98.925 93.472 1.00 59.84 D O +HETATM 2041 P SEP C 729 126.105 97.877 92.416 1.00 59.84 D P +HETATM 2042 O1P SEP C 729 124.726 97.263 92.955 1.00 59.84 D O +HETATM 2043 O2P SEP C 729 127.153 96.679 92.228 1.00 59.84 D O1- +HETATM 2044 O3P SEP C 729 125.847 98.630 91.023 1.00 59.84 D O +ATOM 2045 N GLU C 730 127.583 102.715 91.975 1.00 56.93 D N +ATOM 2046 CA GLU C 730 127.436 103.981 91.281 1.00 56.93 D C +ATOM 2047 C GLU C 730 125.944 104.249 91.108 1.00 56.93 D C +ATOM 2048 O GLU C 730 125.165 103.306 91.044 1.00 56.93 D O +ATOM 2049 CB GLU C 730 128.167 103.931 89.939 1.00 56.93 D C +ATOM 2050 N PRO C 731 125.525 105.510 91.057 1.00 70.41 D N +ATOM 2051 CA PRO C 731 124.095 105.802 90.974 1.00 70.41 D C +ATOM 2052 C PRO C 731 123.589 105.815 89.539 1.00 70.41 D C +ATOM 2053 O PRO C 731 124.337 106.010 88.580 1.00 70.41 D O +ATOM 2054 CB PRO C 731 124.005 107.202 91.590 1.00 70.41 D C +ATOM 2055 CG PRO C 731 125.255 107.844 91.153 1.00 70.41 D C +ATOM 2056 CD PRO C 731 126.308 106.756 91.121 1.00 70.41 D C +ATOM 2057 N SER C 732 122.287 105.606 89.410 1.00 78.39 D N +ATOM 2058 CA SER C 732 121.614 105.686 88.124 1.00 78.39 D C +ATOM 2059 C SER C 732 121.017 107.074 87.953 1.00 78.39 D C +ATOM 2060 O SER C 732 120.324 107.576 88.841 1.00 78.39 D O +ATOM 2061 CB SER C 732 120.524 104.625 88.023 1.00 78.39 D C +ATOM 2062 OG SER C 732 120.990 103.397 88.544 1.00 78.39 D O +ATOM 2063 N LEU C 733 121.287 107.691 86.812 1.00 83.97 D N +ATOM 2064 CA LEU C 733 120.864 109.066 86.590 1.00 83.97 D C +ATOM 2065 C LEU C 733 119.475 109.126 85.965 1.00 83.97 D C +ATOM 2066 O LEU C 733 119.089 110.140 85.385 1.00 83.97 D O +ATOM 2067 CB LEU C 733 121.874 109.798 85.706 1.00 83.97 D C +ATOM 2068 CG LEU C 733 122.874 110.730 86.394 1.00 83.97 D C +ATOM 2069 CD1 LEU C 733 123.611 110.026 87.521 1.00 83.97 D C +ATOM 2070 CD2 LEU C 733 123.859 111.296 85.385 1.00 83.97 D C +TER +CONECT 2032 2035 +CONECT 2035 2032 2036 +CONECT 2036 2035 2037 2039 +CONECT 2037 2036 2038 2045 +CONECT 2038 2037 +CONECT 2039 2036 2040 +CONECT 2040 2039 2041 +CONECT 2041 2040 2042 2043 2044 +CONECT 2042 2041 +CONECT 2043 2041 +CONECT 2044 2041 +CONECT 2045 2037 +END diff --git a/BRAFProtocol.ipynb b/BRAFProtocol.ipynb deleted file mode 100644 index c7c7622..0000000 --- a/BRAFProtocol.ipynb +++ /dev/null @@ -1,2291 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": null, - "id": "ffd8d4e7", - "metadata": {}, - "outputs": [], - "source": [ - "#Class to handle and download the hits from a blast search\n", - "\n", - "import pandas as pd\n", - "import xml.etree.ElementTree as ET\n", - "import os\n", - "from urllib.request import urlretrieve as download\n", - "from glob import glob as g\n", - "from Bio.Blast import NCBIWWW, NCBIXML\n", - "from mypdb import PDB_file as mypdb\n", - "from Bio.Blast.Applications import NcbipsiblastCommandline\n", - "from time import time as t\n", - "from tqdm import tqdm\n", - "\n", - "def merge_dicts(dict1, dict2):\n", - " for k2, v2 in dict2.items():\n", - " if k2 in dict1:\n", - " if isinstance(dict1[k2], list):\n", - " dict1[k2].append(v2)\n", - " else:\n", - " dict1[k2] = [dict1[k2], v2]\n", - " else:\n", - " print(f\"New Key : {k2}\")\n", - " dict1[k2] = v2\n", - " return dict1\n", - "\n", - "class hit:\n", - " def __init__(self, xml_hit):\n", - " self.hit_num = xml_hit[0].text\n", - " pdb_info = xml_hit[1].text.split(\"|\")[1:]\n", - " self.pdb_id = pdb_info[0]\n", - " self.pdb_chain = pdb_info[1]\n", - " self.description = xml_hit[2].text\n", - " data = [[y.tag.replace(\"Hsp_\", \"\"), y.text] for y in xml_hit[5][0]]\n", - " self.data = dict(data)\n", - " self.pdb = None\n", - " self._not_exists = False\n", - "\n", - " @staticmethod\n", - " def download2(code, pdir=None):\n", - " base_url = \"https://files.rcsb.org/download\"\n", - " pdb_url = f\"{base_url}/{code}.pdb\"\n", - " f_p = os.path.join(pdir, f\"{code}.pdb\")\n", - " try:\n", - " download(pdb_url, f_p)\n", - " return f_p # Return the file path if succeeded\n", - " except Exception:\n", - " print(f\"File {code} not found.\")\n", - " return None # Return None if failed\n", - "\n", - " def _assign(self, f_p):\n", - " self.pdb_path = f_p\n", - " self.pdb = mypdb(f_p)\n", - " \n", - " def check_for_pdb(self, pdir=None):\n", - " if pdir is None:\n", - " pdir = \"./pdbs/\"\n", - " elif pdir[-1] != \"/\":\n", - " pdir += \"/\"\n", - " if not os.path.isdir(pdir):\n", - " os.makedirs(pdir, exist_ok=True)\n", - " matches = g(pdir + f\"{self.pdb_id}*\")\n", - " if matches:\n", - " if not self.pdb:\n", - " self._assign(matches[0])\n", - " return True\n", - " else:\n", - " return False" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "ab2139fe", - "metadata": {}, - "outputs": [], - "source": [ - "#Class to handle the blast search\n", - "class blast:\n", - " def __init__(self, sequence, name, database, path, program=\"blastp\", hitlen=10000):\n", - " self.sequence = sequence\n", - " self.program = program\n", - " self.database = database\n", - " self.path = path\n", - " self.name = name\n", - " self.hitlen = hitlen\n", - "\n", - " if program == \"blastp\" and (self.path and os.path.isfile(self.path)):\n", - " self.parse_search()\n", - " elif program == \"psiblast\":\n", - " self.psiblast_search()\n", - " else:\n", - " self.bsearch()\n", - "\n", - " def bsearch(self):\n", - " # Perform the initial BLASTP search\n", - " if self.program == \"blastp\":\n", - " print(\"Searching BLASTP...\")\n", - " t1 = t()\n", - " self.results = NCBIWWW.qblast(self.program, self.database, self.sequence, hitlist_size=self.hitlen)\n", - " t2 = t()\n", - " print(f\"BLASTP took {round(t2-t1,4)} seconds\")\n", - " if not self.path:\n", - " self.path = f\"{self.name}-blast.xml\"\n", - " with open(self.path, \"w\") as output_xml:\n", - " output_xml.write(self.results.read())\n", - " self.parse_search()\n", - "\n", - " def psiblast_search(self):\n", - " # Run local PSI-BLAST using NcbipsiblastCommandline\n", - " print(f\"Running PSI-BLAST on {self.name}...\")\n", - " input_fasta = f\"{self.name}.fasta\"\n", - " with open(input_fasta, \"w\") as f:\n", - " f.write(f\">query\\n{self.sequence}\\n\")\n", - "\n", - " psiblast_cline = NcbipsiblastCommandline(\n", - " query=input_fasta,\n", - " db=\"/home/marmatt/ncbi-blast-2.16.0+/bin/pdbaa\",\n", - " evalue=10,\n", - " num_iterations=3,\n", - " out_ascii_pssm=f\"{self.name}.pssm\",\n", - " out=f\"{self.name}-psiblast.xml\",\n", - " outfmt=5\n", - " )\n", - " stdout, stderr = psiblast_cline()\n", - " if stderr:\n", - " print(f\"PSI-BLAST ERROR: {stderr}\")\n", - " else:\n", - " print(\"PSI-BLAST search completed.\")\n", - " self.parse_search(xml_file=f\"{self.name}-psiblast.xml\")\n", - "\n", - " def parse_search(self, xml_file=None):\n", - " xml_file = xml_file or self.path\n", - " if not xml_file:\n", - " raise Exception(\"No XML file path provided.\")\n", - " t1 = t()\n", - " tree = ET.parse(xml_file)\n", - " iteration = tree.findall(\"./BlastOutput_iterations/Iteration/\")\n", - " self.query_length = iteration[3].text\n", - " hits = [hit(x) for x in iteration[-2]] #returns hit objects\n", - " self.hits = hits\n", - " mega_dict = hits[0].data\n", - " for x in hits[1:]:\n", - " mega_dict = merge_dicts(mega_dict, x.data)\n", - " mega_dict[\"PDB ID\"] = [x.pdb_id for x in hits]\n", - " mega_dict[\"Chain\"] = [x.pdb_chain for x in hits]\n", - " mega_dict[\"Description\"] = [x.description for x in hits]\n", - " self.df = pd.DataFrame.from_dict(mega_dict)\n", - " print(self.df)\n", - " t2 = t()\n", - " print(f\"Time taken to parse {t2-t1}\")\n", - " \n", - " def download_pdbs(self, pdir=None):\n", - " default_dir = \"./PDBs\"\n", - " pdir = os.path.abspath(pdir if pdir else default_dir)\n", - " if not os.path.isdir(pdir):\n", - " os.makedirs(pdir, exist_ok=True)\n", - " \n", - " files = [os.path.splitext(f)[0] for f in os.listdir(pdir)]\n", - " hit_bar = tqdm(self.hits, desc=\"Processing Hits\")\n", - " \n", - " for x in hit_bar:\n", - " if x.pdb_id not in files:\n", - " hit_bar.set_description(f\"Downloading {x}\")\n", - " \n", - " try:\n", - " file_path = x.download2(x.pdb_id, pdir=pdir)\n", - "\n", - " if file_path:\n", - " x._assign(file_path)\n", - " else:\n", - " # In case download2 does not return a valid path\n", - " raise Exception(\"Download failed\")\n", - " except Exception as e:\n", - " # Print a message if download fails or file path is invalid\n", - " print(f\"Structure {x.pdb_id} was not found...\")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "125b6d45", - "metadata": {}, - "outputs": [], - "source": [ - "#Actually running the blast search\n", - "import os\n", - "\"\"\"\n", - "Here we perform a blast search on:\n", - " 1. The BRAF monomer\n", - "\"\"\"\n", - "with open(\"./fastas.txt\") as f:\n", - " fastas = f.readlines()\n", - "\n", - "braf_fasta = fastas[1]\n", - "name = \"braf\"\n", - "\n", - "# Directory for storing blast search results\n", - "output_dir = \"./blast_search\"\n", - "# Ensure the directory exists\n", - "os.makedirs(output_dir, exist_ok=True)\n", - "\n", - "res_path = os.path.join(output_dir, f\"{name}-blast.xml\") # Path for the results file\n", - "\n", - "# Check for saved results in the specified directory\n", - "if os.path.exists(res_path):\n", - " bs = blast(braf_fasta, name, database=\"pdb\", path=res_path)\n", - "else:\n", - " bs = blast(braf_fasta, name, database=\"pdb\", path=None)\n", - "\n", - "bs.download_pdbs()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "2c13cfea", - "metadata": {}, - "outputs": [], - "source": [ - "#Counting the number of pdb files in the directory\n", - "\n", - "import glob\n", - "def count_pdb_files(directory):\n", - " # Ensure the directory path ends with a slash\n", - " directory = os.path.join(directory, '')\n", - "\n", - " # Use glob to find all .pdb files in the directory\n", - " pdb_files = glob.glob(os.path.join(directory, '*.pdb'))\n", - "\n", - " # Return the count of .pdb files\n", - " return len(pdb_files)\n", - "\n", - "# Specify the directory\n", - "pdb_directory = 'PDBs'\n", - "\n", - "# Get the count of PDB files\n", - "pdb_count = count_pdb_files(pdb_directory)\n", - "\n", - "print(f\"There are {pdb_count} PDB files in the directory '{pdb_directory}'.\")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "c0522d85", - "metadata": {}, - "outputs": [], - "source": [ - "#Counting the number of pdb hits in the xml file and checking which ones have not been downloaded\n", - "import os\n", - "import glob\n", - "import xml.etree.ElementTree as ET\n", - "from collections import defaultdict\n", - "\n", - "def count_pdb_files(directory):\n", - " # Use glob to find all .pdb files in the directory\n", - " pdb_files = glob.glob(os.path.join(directory, '*.pdb'))\n", - "\n", - " # Extract the base filenames (without extension) to compare with PDB IDs\n", - " pdb_file_ids = {os.path.splitext(os.path.basename(f))[0] for f in pdb_files}\n", - "\n", - " return pdb_file_ids\n", - "\n", - "def find_unique_and_duplicate_pdb_hit_ids(xml_file):\n", - " # Parse the XML file\n", - " tree = ET.parse(xml_file)\n", - " root = tree.getroot()\n", - "\n", - " # Dictionary to count occurrences of each PDB hit ID\n", - " hit_id_counts = defaultdict(int)\n", - "\n", - " # Iterate over all Hit elements in the XML\n", - " for hit in root.findall('.//Hit'):\n", - " # Extract the Hit_id text\n", - " hit_id = hit.find('Hit_id').text\n", - "\n", - " # Assuming the Hit_id format is 'pdb|PDB_ID|Chain', extract the PDB_ID\n", - " pdb_id = hit_id.split('|')[1]\n", - "\n", - " # Increment the count for this PDB_ID\n", - " hit_id_counts[pdb_id] += 1\n", - "\n", - " # Find all PDB IDs (unique and duplicates)\n", - " all_hit_ids = set(hit_id_counts.keys())\n", - "\n", - " return all_hit_ids\n", - "\n", - "# Specify the directory and XML file\n", - "pdb_directory = 'PDBs'\n", - "xml_file = 'braf-blast.xml'\n", - "\n", - "# Get the PDB file IDs from the directory\n", - "pdb_file_ids = count_pdb_files(pdb_directory)\n", - "\n", - "# Get all PDB hit IDs from the XML\n", - "all_pdb_ids = find_unique_and_duplicate_pdb_hit_ids(xml_file)\n", - "\n", - "# Calculate the number of total PDB hits\n", - "total_pdb_hits = len(all_pdb_ids)\n", - "\n", - "# Find PDB IDs in XML that are not in the directory\n", - "missing_pdb_ids = all_pdb_ids - pdb_file_ids\n", - "\n", - "print(f\"There are {total_pdb_hits} total PDB hits in the file '{xml_file}'.\")\n", - "print(f\"There are {len(missing_pdb_ids)} PDB IDs in the XML not found in the directory '{pdb_directory}':\")\n", - "print(missing_pdb_ids)\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "4fc269f2", - "metadata": { - "scrolled": true - }, - "outputs": [], - "source": [ - "#Here we are stripping the downloaded pdb files to only contain the chain of interest\n", - "from glob import glob\n", - "import re\n", - "import MDAnalysis as mda\n", - "import os\n", - "from time import time as t\n", - "\n", - "def sglob(fp, absolute=True):\n", - " fps = sorted(glob(fp))\n", - " if absolute:\n", - " fps = [os.path.abspath(f) for f in fps]\n", - " return fps\n", - "\n", - "def strip_to_chain(pdb_file, chain_ID):\n", - " u = mda.Universe(pdb_file)\n", - " print(f\"Loaded trajectory from {pdb_file} with {len(u.atoms)} atoms.\")\n", - "\n", - " chain = u.select_atoms(f\"chainID {chain_ID}\")\n", - " if len(chain) == 0:\n", - " print(f\"Chain {chain_ID} not found in {pdb_file}.\")\n", - " return None\n", - " return chain\n", - "\n", - "def post_process(fname):\n", - " with open(fname, \"r\") as f_o:\n", - " initial_lines = f_o.readlines()\n", - "\n", - " print(f\"File {fname} before post_process, first few lines:\")\n", - " print(\"\".join(initial_lines[:20]))\n", - "\n", - " final_lines = initial_lines[-2:].copy()\n", - " no_ter = [line for line in initial_lines if line[:3] != \"TER\" or line in final_lines]\n", - "\n", - " if len(no_ter) != len(initial_lines):\n", - " with open(fname, \"w\") as f_o:\n", - " print(f\"Rewriting {fname}, lines reduced from {len(initial_lines)} to {len(no_ter)}\")\n", - " f_o.write(\"\".join(no_ter))\n", - "\n", - " print(f\"File {fname} after post_process, first few lines:\")\n", - " with open(fname, \"r\") as f_r:\n", - " print(\"\".join(f_r.readlines()[:20]))\n", - "\n", - "def parse_xml(xml_file):\n", - " hit_id = re.compile(r\"(.*?)<.Hit_id>\")\n", - " with open(xml_file, \"r\") as f:\n", - " text = f.read()\n", - " results = [h.split(\"|\")[1:] for h in hit_id.findall(text)]\n", - " pdb_chain_dict = {}\n", - " for r in results:\n", - " pdb_chain_dict[r[0]+f\"_{r[1]}\"] = r[1]\n", - " return pdb_chain_dict\n", - "\n", - "def get_pdb_id(fp):\n", - " fp = fp.rsplit(\".\", 1)[0]\n", - " if \"/\" in fp:\n", - " fp = fp.rsplit(\"/\", 1)[1]\n", - " return fp\n", - "\n", - "def target_name(fp, target_dir, chain):\n", - " orig_path, file_name = fp.rsplit(\"/\", 1)\n", - " fp = fp.replace(orig_path, target_dir)\n", - " fp = fp.split(\".\")[0] + f\"_{chain}.pdb\"\n", - " return fp\n", - "\n", - "def find_pdb_file(PDB_chain_id, files):\n", - " print(files)\n", - " if \"_\" in PDB_chain_id:\n", - " PDB_id = PDB_chain_id.split(\"_\")[0]\n", - " assert len(PDB_id) == 4\n", - " for f in files:\n", - " filename = os.path.basename(f).split('.')[0]\n", - " if filename.startswith(PDB_id):\n", - " print(f\"Found file: {f} for PDB ID: {PDB_id}\")\n", - " return f\n", - "\n", - "print(\"BEGIN\")\n", - "t1 = t()\n", - "xml = \"braf-blast.xml\"\n", - "pdb_dir = \"/home/marmatt/Documents/projects/BRAF/myWork/reproduceBRAFwork/PDBs/\"\n", - "target_dir = \"Results/activation_segments/unaligned\"\n", - "\n", - "xml_chain_dict = parse_xml(xml)\n", - "print(xml_chain_dict)\n", - "\n", - "pdb_files = sorted(sglob(\"PDBs/*.pdb\"))\n", - "print(pdb_files)\n", - "keys = sorted([*xml_chain_dict.keys()], key=get_pdb_id)\n", - "\n", - "print(keys)\n", - "files = [find_pdb_file(k, pdb_files) for k in keys]\n", - "print(files)\n", - "chain_IDs = [xml_chain_dict[k] for k in keys]\n", - "print(len(chain_IDs))\n", - "\n", - "valid_file_chain_pairs = [(f, c) for f, c in zip(files, chain_IDs) if f is not None]\n", - "print(len(valid_file_chain_pairs))\n", - "new_file_paths = [target_name(f, target_dir, c) for f, c in valid_file_chain_pairs]\n", - "print(new_file_paths)\n", - "file_paths = [f for f, c in valid_file_chain_pairs]\n", - "print(file_paths)\n", - "print(len(file_paths))\n", - "\n", - "for (fp, chain_ID, tp) in zip(file_paths, chain_IDs, new_file_paths):\n", - " if fp is not None:\n", - " try:\n", - " print(fp, chain_ID, tp)\n", - " chain = strip_to_chain(fp, chain_ID)\n", - " if chain is not None:\n", - " with mda.Writer(tp) as w:\n", - " w.write(chain)\n", - " post_process(tp)\n", - " except Exception as e:\n", - " print(f\"An error occurred while processing {fp} with chain {chain_ID}: {e}\")\n", - " \n", - "t2 = t()\n", - "t_t = round(t2 - t1, 3) // 60\n", - "t_t = str((t_t // 60)) + \":\" + str(t_t % 60)\n", - "print(f\"Time taken {t_t} for sequential processing\")\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "3b69d1ac", - "metadata": {}, - "outputs": [], - "source": [ - "#Counting again how many pdb files are in the directory after stripping the chains\n", - "import glob\n", - "def count_pdb_files(directory):\n", - " # Ensure the directory path ends with a slash\n", - " directory = os.path.join(directory, '')\n", - "\n", - " # Use glob to find all .pdb files in the directory\n", - " pdb_files = glob.glob(os.path.join(directory, '*.pdb'))\n", - "\n", - " # Return the count of .pdb files\n", - " return len(pdb_files)\n", - "\n", - "# Specify the directory\n", - "pdb_directory = 'Results/activation_segments/unaligned'\n", - "\n", - "# Get the count of PDB files\n", - "pdb_count = count_pdb_files(pdb_directory)\n", - "\n", - "print(f\"There are {pdb_count} PDB files in the directory '{pdb_directory}'.\")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "0e014c4b", - "metadata": {}, - "outputs": [], - "source": [ - "#Extracting the full sequence from the pdb files, checking if there are any non-natural amino acids and substituting them and selecting only sequences with a maximum gap length of 4 amino acids to be reconstructed\n", - "from Bio.PDB import PDBParser, PPBuilder\n", - "from Bio.SeqUtils import seq1\n", - "from glob import glob\n", - "from tqdm import tqdm\n", - "import os\n", - "\n", - "def substitute_non_natural_amino_acid(residue, aligned_atom, index):\n", - " \"\"\"Substitute non-natural amino acids with their natural counterparts.\"\"\"\n", - " substitutions = {\n", - " 'X': 'G', # Glycine\n", - " 'B': 'N', # Asparagine\n", - " 'Z': 'Q', # Glutamine\n", - " 'J': 'L' # Leucine\n", - " }\n", - " \n", - " if residue == 'X':\n", - " # Check if 'X' is surrounded by missing amino acids in aligned_atom\n", - " if index > 0 and aligned_atom[index - 1] == '-':\n", - " return residue\n", - " if index < len(aligned_atom) - 1 and aligned_atom[index + 1] == '-':\n", - " return residue\n", - "\n", - " return substitutions.get(residue, residue)\n", - "\n", - "def extract_seqres_sequence(pdb_file):\n", - " \"\"\"Extract SEQRES sequences for each chain from a PDB file.\"\"\"\n", - " seq_dict = {}\n", - " with open(pdb_file, \"r\") as file:\n", - " lines = file.readlines()\n", - "\n", - " current_chain = None\n", - " current_seq = []\n", - "\n", - " for line in lines:\n", - " if line.startswith(\"SEQRES\"):\n", - " parts = line.split()\n", - " chain_id = parts[2]\n", - " if chain_id != current_chain:\n", - " if current_chain is not None:\n", - " seq_dict[current_chain] = ''.join(seq1(residue) for residue in current_seq)\n", - " current_chain = chain_id\n", - " current_seq = []\n", - " current_seq.extend(parts[4:])\n", - "\n", - " if current_chain is not None:\n", - " seq_dict[current_chain] = ''.join(seq1(residue) for residue in current_seq)\n", - "\n", - " return seq_dict\n", - "\n", - "def extract_atom_sequence(pdb_file, chain_id):\n", - " \"\"\"Extract sequence from atomic coordinates for a specific chain.\"\"\"\n", - " parser = PDBParser(QUIET=True)\n", - " structure = parser.get_structure('PDB', pdb_file)\n", - " \n", - " for model in structure:\n", - " chain = model[chain_id]\n", - " \n", - " ppb = PPBuilder()\n", - " sequence = ''\n", - " for pp in ppb.build_peptides(chain):\n", - " sequence += pp.get_sequence()\n", - " return sequence\n", - " return None\n", - "\n", - "def find_motif_indices(sequence, motif):\n", - " \"\"\"Find the start index of a motif in a sequence.\"\"\"\n", - " index = sequence.find(motif)\n", - " return index if index != -1 else None\n", - "\n", - "def align_and_highlight_gaps(seqres_segment, atom_segment):\n", - " \"\"\"Align SEQRES and ATOM segments and highlight gaps in ATOM.\"\"\"\n", - " aligned_seqres = ''\n", - " aligned_atom = ''\n", - " atom_index = 0\n", - " max_gap_length = 0\n", - " current_gap_length = 0\n", - "\n", - " for res_seqres in seqres_segment:\n", - " if atom_index < len(atom_segment) and res_seqres == atom_segment[atom_index]:\n", - " aligned_seqres += res_seqres\n", - " aligned_atom += atom_segment[atom_index]\n", - " atom_index += 1\n", - " current_gap_length = 0\n", - " else:\n", - " aligned_seqres += res_seqres\n", - " aligned_atom += '-'\n", - " current_gap_length += 1\n", - " max_gap_length = max(max_gap_length, current_gap_length)\n", - "\n", - " return aligned_seqres, aligned_atom, max_gap_length\n", - "\n", - "def main():\n", - " target_dir = \"Results/activation_segments/unaligned\"\n", - " pdb_dir = \"PDBs\"\n", - " fasta_output_file = \"seqres_sequences.fasta\" # File to store full sequences\n", - " text_output_file = \"seqres_info.txt\"\n", - " aligned_sequences = {}\n", - " satisfying_structures_count = 0\n", - "\n", - " pdb_files = glob(os.path.join(target_dir, \"*.pdb\"))\n", - "\n", - " with open(text_output_file, \"w\") as text_output, open(fasta_output_file, \"w\") as fasta_output:\n", - " for pdb_file in tqdm(pdb_files, desc=\"Processing PDB files\"):\n", - " pdb_name = os.path.basename(pdb_file)\n", - " pdb_id, chain_id_file = os.path.splitext(pdb_name)[0].split('_')\n", - " chain_id = chain_id_file\n", - "\n", - " full_pdb_path = os.path.join(pdb_dir, pdb_id + '.pdb')\n", - " if not os.path.isfile(full_pdb_path):\n", - " print(f\"Corresponding full PDB for {pdb_id} not found.\")\n", - " continue\n", - "\n", - " seqres_seqs = extract_seqres_sequence(full_pdb_path)\n", - " atom_seq = extract_atom_sequence(full_pdb_path, chain_id)\n", - "\n", - " if chain_id in seqres_seqs and atom_seq:\n", - " seqres_sequence = seqres_seqs[chain_id]\n", - " seqres_dfg_index = find_motif_indices(seqres_sequence, 'DFG')\n", - " seqres_ape_index = find_motif_indices(seqres_sequence, 'APE')\n", - " atom_dfg_index = find_motif_indices(atom_seq, 'DFG')\n", - " atom_ape_index = find_motif_indices(atom_seq, 'APE')\n", - "\n", - " # Determine the start and end indices for the segments\n", - " if None not in [seqres_dfg_index, seqres_ape_index, atom_dfg_index, atom_ape_index]:\n", - " seqres_start = min(seqres_dfg_index, seqres_ape_index)\n", - " seqres_end = max(seqres_dfg_index + 3, seqres_ape_index + 3)\n", - " atom_start = min(atom_dfg_index, atom_ape_index)\n", - " atom_end = max(atom_dfg_index + 3, atom_ape_index + 3)\n", - "\n", - " seqres_segment = seqres_sequence[seqres_start:seqres_end]\n", - " atom_segment = atom_seq[atom_start:atom_end]\n", - "\n", - " aligned_seqres, aligned_atom, max_gap_length = align_and_highlight_gaps(seqres_segment, atom_segment)\n", - " \n", - " # Check for differences and substitute non-natural amino acids\n", - " exclude_due_to_non_natural_diff = False\n", - " corrected_seqres = ''\n", - " for index, (res_seqres, res_atom) in enumerate(zip(aligned_seqres, aligned_atom)):\n", - " if res_seqres != res_atom:\n", - " corrected_residue = substitute_non_natural_amino_acid(res_seqres, aligned_atom, index)\n", - " corrected_seqres += corrected_residue\n", - " if corrected_residue != res_seqres:\n", - " print(f\"Substituting non-natural amino acid '{res_seqres}' with '{corrected_residue}' in SEQRES for {pdb_id}_{chain_id}.\")\n", - " else:\n", - " corrected_seqres += res_seqres\n", - "\n", - " if not exclude_due_to_non_natural_diff and max_gap_length <= 4:\n", - " satisfying_structures_count += 1\n", - " info = (f\"Aligned Sequences for {pdb_id}_{chain_id}: (Max gap length: {max_gap_length})\\n\"\n", - " f\"SEQRES Segment: {corrected_seqres}\\n\"\n", - " f\"ATOM Segment: {aligned_atom}\\n\\n\")\n", - " print(info)\n", - " text_output.write(info)\n", - " \n", - " aligned_sequences[f\"{pdb_id}_{chain_id}_SEQRES\"] = corrected_seqres\n", - " aligned_sequences[f\"{pdb_id}_{chain_id}_ATOM\"] = aligned_atom\n", - "\n", - " # Write full SEQRES and ATOM sequences to the FASTA file\n", - " fasta_output.write(f\">{pdb_id}_{chain_id}_SEQRES\\n{seqres_sequence}\\n\")\n", - " fasta_output.write(f\">{pdb_id}_{chain_id}_ATOM\\n{atom_seq}\\n\")\n", - " else:\n", - " exclusion_msg = f\"Excluding {pdb_id}_{chain_id} due to gap length: {max_gap_length} or non-natural amino acid difference.\\n\"\n", - " print(exclusion_msg)\n", - " text_output.write(exclusion_msg)\n", - " else:\n", - " motif_msg = f\"Motifs not found in {pdb_id}_{chain_id}.\\n\"\n", - " print(motif_msg)\n", - " text_output.write(motif_msg)\n", - " else:\n", - " chain_msg = f\"Chain {chain_id} not found in SEQRES of {pdb_id} or no atomic sequence available.\\n\"\n", - " print(chain_msg)\n", - " text_output.write(chain_msg)\n", - " \n", - " count_msg = f\"Total structures satisfying the condition: {satisfying_structures_count}\"\n", - " text_output.write(count_msg)\n", - " print(count_msg)\n", - "\n", - "if __name__ == '__main__':\n", - " main()\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "f3c5b45f", - "metadata": {}, - "outputs": [], - "source": [ - "#COunting how many seqences are in the fasta file\n", - "def count_total_pdb_ids(file_path):\n", - " total_pdb_ids = 0\n", - "\n", - " with open(file_path, 'r') as file:\n", - " for line in file:\n", - " if line.startswith('>'):\n", - " total_pdb_ids += 1\n", - "\n", - " print(f\"Total number of PDB IDs: {int(total_pdb_ids/2)}\") #here we divide by 2 because we have two lines per PDB ID\n", - "\n", - "# Provide the path to your seqres_sequence.fasta file\n", - "file_path = \"seqres_sequences.fasta\"\n", - "count_total_pdb_ids(file_path)\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "844a44c7", - "metadata": {}, - "outputs": [], - "source": [ - "#Code to use MODELLER to reconstruct the sequences that have a gap length of 4 or less, if there are no differences between the SEQRES and ATOM sequences, the original PDB file is copied to the target directory\n", - "\n", - "import os\n", - "import shutil\n", - "from Bio.PDB import PDBParser, PPBuilder\n", - "from modeller import *\n", - "from modeller.automodel import *\n", - "\n", - "def read_fasta_sequences(fasta_file):\n", - " \"\"\"Read sequences from a FASTA file into a dictionary.\"\"\"\n", - " sequences = {}\n", - " with open(fasta_file, \"r\") as f:\n", - " lines = f.readlines()\n", - " header = None\n", - " sequence = []\n", - " for line in lines:\n", - " line = line.strip()\n", - " if line.startswith(\">\"):\n", - " if header:\n", - " sequences[header] = ''.join(sequence)\n", - " header = line[1:]\n", - " sequence = []\n", - " else:\n", - " sequence.append(line)\n", - " if header:\n", - " sequences[header] = ''.join(sequence)\n", - " return sequences\n", - "\n", - "def extract_atom_sequence(pdb_file):\n", - " \"\"\"Extract sequence from atomic coordinates for the first chain found in the PDB file.\"\"\"\n", - " parser = PDBParser(QUIET=True)\n", - " structure = parser.get_structure('PDB', pdb_file)\n", - " \n", - " for model in structure:\n", - " for chain in model:\n", - " ppb = PPBuilder()\n", - " sequence = ''\n", - " for pp in ppb.build_peptides(chain):\n", - " sequence += pp.get_sequence()\n", - " return str(sequence)\n", - " return None\n", - "\n", - "def find_motif_indices(sequence, motif):\n", - " \"\"\"Find the start index of a motif in a sequence.\"\"\"\n", - " index = sequence.find(motif)\n", - " return index if index != -1 else None\n", - "\n", - "def reconstruct_with_modeller(pdb_chain_id, pdb_path, target_path, full_sequence, atom_sequence):\n", - " print(f\"Processing {pdb_chain_id}\")\n", - "\n", - " # Find indices of the DFG and APE motifs\n", - " seqres_dfg_index = find_motif_indices(full_sequence, 'DFG')\n", - " seqres_ape_index = find_motif_indices(full_sequence, 'APE')\n", - " atom_dfg_index = find_motif_indices(atom_sequence, 'DFG')\n", - " atom_ape_index = find_motif_indices(atom_sequence, 'APE')\n", - "\n", - " # Determine if reconstruction is needed\n", - " if None not in [seqres_dfg_index, seqres_ape_index, atom_dfg_index, atom_ape_index]:\n", - " seqres_start = min(seqres_dfg_index, seqres_ape_index)\n", - " seqres_end = max(seqres_dfg_index + 3, seqres_ape_index + 3)\n", - " atom_start = min(atom_dfg_index, atom_ape_index)\n", - " atom_end = max(atom_dfg_index + 3, atom_ape_index + 3)\n", - "\n", - " seqres_segment = full_sequence[seqres_start:seqres_end]\n", - " atom_segment = atom_sequence[atom_start:atom_end]\n", - "\n", - " # Check for differences in the segment\n", - " if seqres_segment != atom_segment:\n", - " print(f\"Reconstructing full sequence for {pdb_chain_id} using MODELLER\")\n", - "\n", - " # Setting up MODELLER\n", - " env = environ()\n", - " aln = alignment(env)\n", - " \n", - " # Read the structure to work on\n", - " mdl = model(env, file=pdb_path)\n", - " aln.append_model(mdl, align_codes='template', atom_files=pdb_path)\n", - "\n", - " # Append the full target sequence\n", - " aln.append_sequence(full_sequence)\n", - " aln[-1].code = 'target'\n", - " \n", - " # Perform the alignment\n", - " aln.align2d(max_gap_length=50)\n", - "\n", - " # Create AutoModel object and build models\n", - " a = automodel(env, alnfile=aln, knowns='template', sequence='target')\n", - " a.starting_model = 1\n", - " a.ending_model = 1\n", - " \n", - " # Build the model\n", - " a.make()\n", - " \n", - " # Save the best model to the target directory\n", - " model_path = os.path.join(target_path, f\"{pdb_chain_id}_filled.pdb\")\n", - " os.rename(a.outputs[0]['name'], model_path)\n", - " print(f\"Reconstruction completed for {pdb_chain_id}. File saved at {model_path}\")\n", - " else:\n", - " # No reconstruction needed, copy original PDB\n", - " shutil.copy(pdb_path, os.path.join(target_path, f\"{pdb_chain_id}.pdb\"))\n", - " print(f\"No differences found for {pdb_chain_id}. Original PDB copied to target directory.\")\n", - " else:\n", - " print(f\"Motifs not found in {pdb_chain_id}.\")\n", - "\n", - "def main():\n", - " seqres_fasta = \"seqres_sequences.fasta\"\n", - " pdb_dir = \"Results/activation_segments/unaligned\"\n", - " target_dir = \"Results/activation_segments/reconstructedModeller\"\n", - "\n", - " # Read the sequences from the FASTA file\n", - " seqres_sequences = read_fasta_sequences(seqres_fasta)\n", - "\n", - " for header, full_sequence in seqres_sequences.items():\n", - " if \"_SEQRES\" in header: # Only consider SEQRES entries\n", - " pdb_chain_id = header.replace(\"_SEQRES\", \"\")\n", - " pdb_file_path = os.path.join(pdb_dir, f\"{pdb_chain_id}.pdb\")\n", - "\n", - " # Extract the atomic sequence\n", - " atom_sequence = extract_atom_sequence(pdb_file_path)\n", - "\n", - " if atom_sequence is None:\n", - " print(f\"Could not extract sequence for {pdb_chain_id}. Skipping...\")\n", - " continue\n", - "\n", - " if not os.path.exists(target_dir):\n", - " os.makedirs(target_dir)\n", - " \n", - " reconstruct_with_modeller(pdb_chain_id, pdb_file_path, target_dir, full_sequence, atom_sequence)\n", - "\n", - " print(\"Processing complete!\")\n", - "\n", - "if __name__ == '__main__':\n", - " main()\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "fccfa004", - "metadata": {}, - "outputs": [], - "source": [ - "#Counting the number of pdb files in the directory after reconstruction\n", - "import glob\n", - "import os\n", - "def count_pdb_files(directory):\n", - " # Ensure the directory path ends with a slash\n", - " directory = os.path.join(directory, '')\n", - "\n", - " # Use glob to find all .pdb files in the directory\n", - " pdb_files = glob.glob(os.path.join(directory, '*.pdb'))\n", - "\n", - " # Return the count of .pdb files\n", - " return len(pdb_files)\n", - "\n", - "# Specify the directory\n", - "pdb_directory = 'Results/activation_segments/reconstructedModeller'\n", - "\n", - "# Get the count of PDB files\n", - "pdb_count = count_pdb_files(pdb_directory)\n", - "\n", - "print(f\"There are {pdb_count} PDB files in the directory '{pdb_directory}'.\")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "119237e7", - "metadata": {}, - "outputs": [], - "source": [ - "#Fast checking if reconstruction was successful, need to just change the pdb id and chain id\n", - "import MDAnalysis as mda\n", - "import nglview as nv\n", - "from Bio.PDB import PDBParser\n", - "from MDAnalysis.analysis import align\n", - "\n", - "# Dictionary to convert three-letter amino acid codes to one-letter codes\n", - "three_to_one = {\n", - " 'ALA': 'A', 'ARG': 'R', 'ASN': 'N', 'ASP': 'D',\n", - " 'CYS': 'C', 'GLU': 'E', 'GLN': 'Q', 'GLY': 'G',\n", - " 'HIS': 'H', 'ILE': 'I', 'LEU': 'L', 'LYS': 'K',\n", - " 'MET': 'M', 'PHE': 'F', 'PRO': 'P', 'SER': 'S',\n", - " 'THR': 'T', 'TRP': 'W', 'TYR': 'Y', 'VAL': 'V'\n", - "}\n", - "\n", - "def extract_sequence_and_mapping(pdb_file):\n", - " \"\"\"Extract sequence and create a mapping from sequence index to PDB residue ID.\"\"\"\n", - " parser = PDBParser(QUIET=True)\n", - " structure = parser.get_structure('PDB', pdb_file)\n", - " \n", - " sequence = []\n", - " index_to_resid = {}\n", - " \n", - " for model in structure:\n", - " for chain in model:\n", - " for residue in chain:\n", - " if 'CA' in residue: # Check if it's an amino acid\n", - " resname = residue.get_resname()\n", - " if resname in three_to_one:\n", - " sequence.append(three_to_one[resname])\n", - " index_to_resid[len(sequence) - 1] = residue.get_id()[1] # Map sequence index to PDB resid\n", - " break\n", - " break\n", - "\n", - " return sequence, index_to_resid\n", - "\n", - "def find_motif_indices(sequence, motif):\n", - " \"\"\"Find the start index of a motif in a sequence.\"\"\"\n", - " sequence_str = ''.join(sequence)\n", - " index = sequence_str.find(motif)\n", - " return index if index != -1 else None\n", - "\n", - "# Extract the sequence and mapping for the single chain\n", - "atom_sequence, index_to_resid = extract_sequence_and_mapping(\"Results/activation_segments/unaligned/7OPO_A.pdb\")\n", - "\n", - "# Find indices of DFG and APE motifs\n", - "dfg_index = find_motif_indices(atom_sequence, 'DFG')\n", - "ape_index = find_motif_indices(atom_sequence, 'APE')\n", - "\n", - "# Ensure indices are found and select the residues between them\n", - "if dfg_index is not None and ape_index is not None:\n", - " # Use the mapping to get the correct residue IDs\n", - " dfg_resid = index_to_resid[dfg_index]\n", - " ape_resid = index_to_resid[ape_index + 2] # +2 to include the entire 'APE' motif\n", - "\n", - " u_missing = mda.Universe(\"Results/activation_segments/unaligned/7OPO_A.pdb\")\n", - " selected_atoms = u_missing.select_atoms(f\"resid {dfg_resid}:{ape_resid}\")\n", - "\n", - " print(\"Number of Atoms Selected:\", selected_atoms.n_atoms)\n", - "\n", - " u_reconstructed = mda.Universe(\"Results/activation_segments/reconstructedModeller/7OPO_A_filled.pdb\")\n", - " print(\"Number of Atoms Reconstructed:\", u_reconstructed.select_atoms(f\"all\").n_atoms)\n", - "\n", - " # Merge the aligned atoms for visualization\n", - " merged = mda.Merge(selected_atoms, u_reconstructed.atoms)\n", - " print(merged.residues)\n", - "\n", - " # Create NGLView widget\n", - " w = nv.show_mdanalysis(merged)\n", - "\n", - " # Add a representation for each residue name with the corresponding color\n", - " w.clear()\n", - " w.add_cartoon(color=\"resname\")\n", - "\n", - " \n", - "\n", - "else:\n", - " print(\"Motifs not found in the sequence.\")\n", - "\n", - "w" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "766c8fc9", - "metadata": {}, - "outputs": [], - "source": [ - "#Helper functions and function to run MUSTANG on the reconstructed pdb files\n", - "\n", - "import subprocess\n", - "import os\n", - "from glob import glob as g\n", - "import mdtraj as md\n", - "from mpi4py import MPI\n", - "from time import time as t\n", - "from tqdm import tqdm\n", - "\n", - "\n", - "def sg(f_p):\n", - " return sorted(g(f_p))\n", - "\n", - "\n", - "def find_pdbs(directory):\n", - " \"\"\"\n", - " Find topologies in a directory.\n", - " Currently excludes cif files.\n", - " \"\"\"\n", - " return sg(directory+\"/*.pdb\")\n", - "\n", - "\n", - "def fname(file):\n", - " return file.rsplit(\".\", 1)[0].rsplit(\"/\", 1)[-1]\n", - "\n", - "\n", - "def ifnotmake(dir_path):\n", - " if not os.path.isdir(dir_path):\n", - " os.makedirs(dir_path)\n", - " return dir_path\n", - "\n", - "\n", - "def run_mustang(f1, f2, name=None):\n", - " \"\"\"\n", - " Writes a MUSTANG input file which aligns\n", - " file1 to file 2.\n", - " If no name defaults to the second file.\n", - " \"\"\"\n", - " if name is None:\n", - " name = fname(f2)\n", - " if not os.path.isdir(f\"./{name}\"):\n", - " os.makedirs(f\"./{name}\")\n", - " new_fp = f\"./{name}/{name}\"\n", - " structs = f\"{f1} {f2} \"\n", - " command = f\"/home/marmatt/Downloads/MUSTANG_v3.2.4/bin/mustang-3.2.4 -i {structs} -o {new_fp} -F fasta\"\n", - " command = command.split()\n", - " new_fp = f\"{new_fp}.pdb\"\n", - " try:\n", - " command = subprocess.run(command, capture_output=True)\n", - " except Exception as e:\n", - " print(e)\n", - " print(command)\n", - " return None\n", - " return new_fp\n", - "\n", - "\n", - "def postprocess(file_path):\n", - " \"\"\"\n", - " file_path is the name of a pdb file.\n", - " It deletes the first chain which is always the alignment structures\n", - " \"\"\"\n", - " structure = md.load(file_path)\n", - " aligned_chain_idx = [[atom.index for atom in res.atoms] for res in\n", - " structure.top._chains[1]._residues]\n", - " aligned_chain_idx = sum(aligned_chain_idx, [])\n", - " structure = structure.atom_slice(aligned_chain_idx)\n", - " structure.save(file_path)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "993598b0", - "metadata": {}, - "outputs": [], - "source": [ - "#Perform MUSTANG alignment on the sequences that have been reconstructed\n", - "\n", - "#from mustang import *\n", - "import subprocess\n", - "from mpi4py import MPI\n", - "\n", - "# Constants (most to be made variable)\n", - "\n", - "comm = MPI.COMM_WORLD\n", - "rank = comm.Get_rank()\n", - "size = comm.Get_size()\n", - "# Define the paths explicitly\n", - "pdb_path = \"/home/marmatt/Documents/projects/BRAF/myWork/reproduceBRAFWork/Results/activation_segments/reconstructedModeller\"\n", - "#pdb_path = \"/home/marmatt/Documents/projects/BRAF/myWork/reproduceBRAFWork/Results/activation_segments/unaligned\"\n", - "target_dir = \"/home/marmatt/Documents/projects/BRAF/myWork/reproduceBRAFWork/Results/activation_segments/mustangs\"\n", - "template_pdb = \"/home/marmatt/Documents/projects/BRAF/myWork/reproduceBRAFWork/6UAN_chainD.pdb\"\n", - "pdb_path = os.path.abspath(pdb_path)\n", - "target_dir = os.path.abspath(target_dir)\n", - "template_pdb = os.path.abspath(template_pdb)\n", - "print(pdb_path, target_dir, template_pdb)\n", - "os.chdir(target_dir)\n", - "os.system(\"pwd\")\n", - "if rank == 0:\n", - " pdbs = find_pdbs(pdb_path)\n", - " n_files = len(pdbs)\n", - " n_slices = (n_files // size)\n", - " step = int(n_files / n_slices)\n", - " if n_files % n_slices != 0:\n", - " n_slices += 1\n", - " slices = [slice(i*n_slices, (i+1)*n_slices) for i in range(step)]\n", - " pdbs = [pdbs[s] for s in slices]\n", - "else:\n", - " pdbs = None\n", - "\n", - "pdbs = comm.scatter(pdbs, root=0)\n", - "print(\"RANK:\\t\", rank, \"DATA SIZE:\\t\", len(pdbs))\n", - "t1 = t()\n", - "failures = []\n", - "for pdb in tqdm(pdbs):\n", - " name = fname(pdb)\n", - " new_fp = run_mustang(template_pdb, pdb, name=name)\n", - " if new_fp:\n", - " if os.path.isfile(new_fp):\n", - " postprocess(new_fp)\n", - " else:\n", - " failures.append(pdb)\n", - " else:\n", - " failures.append(pdb)\n", - "t2 = t()\n", - "print(\"FINISHED RANK:\\t\", rank, \"DATA SIZE:\\t\", len(pdbs),\n", - " \"TIME:\\t\", round(t2-t1, 4))\n", - "failures = comm.gather(failures, root=0)\n", - "if rank == 0:\n", - " failures = sum(failures, [])\n", - " with open(\"./failures.txt\", \"w\") as f_o:\n", - " f_o.write(\"\\n\".join(f for f in failures))\n", - " t2 = t()\n", - " print(round(t2-t1, 3))\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "14388f28", - "metadata": {}, - "outputs": [], - "source": [ - "#Counting the number of directories representing the number of pdb files that have been aligned\n", - "import os\n", - "def count_directories(directory):\n", - " # List all entries in the given directory\n", - " entries = os.listdir(directory)\n", - "\n", - " # Use os.path.join to get the full path and os.path.isdir to check if it's a directory\n", - " directories = [entry for entry in entries if os.path.isdir(os.path.join(directory, entry))]\n", - "\n", - " # Return the count of directories\n", - " return len(directories)\n", - "\n", - "# Specify the directory\n", - "directory_path = 'Results/activation_segments/mustangs'\n", - "\n", - "# Get the count of directories\n", - "directory_count = count_directories(directory_path)\n", - "\n", - "print(f\"There are {directory_count} directories in the directory '{directory_path}'.\")\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "a3ce23ad", - "metadata": {}, - "outputs": [], - "source": [ - "#Counting the number of files representing the number of pdb files that did not need reconstruction\n", - "import os\n", - "from glob import glob as g\n", - "\n", - "def count_non_filled_pdbs(directory):\n", - " # Find all PDB files in the directory\n", - " pdb_files = g(os.path.join(directory, \"*.pdb\"))\n", - "\n", - " # Filter out files with '_filled' in their names\n", - " non_filled_pdbs = [pdb for pdb in pdb_files if \"_filled\" not in os.path.basename(pdb)]\n", - "\n", - " # Return the count of non '_filled' PDB files\n", - " return len(non_filled_pdbs)\n", - "\n", - "# Specify the directory\n", - "pdb_directory_path = 'Results/activation_segments/reconstructedModeller'\n", - "\n", - "# Get the count of non '_filled' PDB files\n", - "non_filled_pdb_count = count_non_filled_pdbs(pdb_directory_path)\n", - "\n", - "print(f\"There are {non_filled_pdb_count} PDB files without '_filled' in the directory '{pdb_directory_path}'.\")\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "c47016e2", - "metadata": {}, - "outputs": [], - "source": [ - "import re\n", - "import os\n", - "import h5py\n", - "import numpy as np\n", - "import mdtraj as md\n", - "import pickle as p\n", - "from tqdm import tqdm\n", - "from glob import glob\n", - "from pprint import pprint as pp\n", - "alignment_dir = \"/home/marmatt/Documents/projects/BRAF/myWork/reproduceBRAFWork/Results/activation_segments/mustangs\"\n", - "\n", - "class alignment:\n", - " \"\"\"\n", - " Class to hold alignments.\n", - " Currently only supports braf_monomers!\n", - " \"\"\"\n", - " def __init__(self,name,seq1,seq2):\n", - " self.name = name\n", - " self.seq1 = seq1\n", - " self.seq2 = seq2\n", - " self.aligned = self.find_aligned()\n", - "\n", - " def find_pdb(self):\n", - " pdb_files = []\n", - " for root, dirs, files in os.walk(alignment_dir):\n", - " pdb_files += [os.path.join(root, file) for file in files if file.endswith('.pdb')]\n", - " \n", - " pdb = [f for f in pdb_files if self.name in f]\n", - " print(pdb)\n", - " if len(pdb) == 1:\n", - " return pdb[0]\n", - " \n", - "\n", - " def find_aligned(self):\n", - " aligned = []\n", - " for char1, char2 in zip(self.seq1,self.seq2):\n", - " if char1 != \"-\":\n", - " aligned.append((char1,char2))\n", - " return aligned\n", - "\n", - " def aligned_res(self):\n", - " seq1, seq2 = self.seq1, self.seq2\n", - " aligned = [[*item] for item in self.aligned]\n", - " seq_length = len(aligned)\n", - " pdb2_top = self.load_pdb()\n", - " full_seq2 = \"\".join(char for char in seq2 if char != \"-\")\n", - " residues = pdb2_top.top._residues\n", - " n_res = len(residues)\n", - " res_counter = 0\n", - " for i in range(seq_length):\n", - " if res_counter >= n_res:\n", - " break\n", - " if aligned[i][1] != \"-\":\n", - " aligned[i][1] = residues[res_counter]\n", - " res_counter += 1\n", - " else:\n", - " continue\n", - " return [tuple(a) for a in aligned]\n", - "\n", - " def aligned_xyz(self):\n", - " \"\"\"\n", - " Return xyz of aligned residues\n", - " \"\"\"\n", - " xyz = self.load_pdb()._xyz[0] # Only one frame\n", - " aligned = [[*item] for item in self.aligned]\n", - " for k,(_,res) in enumerate(self.residues):\n", - " if not isinstance(res,str):\n", - " idxs = []\n", - " for atom in res._atoms:\n", - " idxs.append(atom.index)\n", - " res_xyz = xyz[idxs]\n", - " aligned[k][1] = res_xyz\n", - " else:\n", - " continue\n", - " return [tuple(a) for a in aligned]\n", - "\n", - " def aligned_ca_xyz(self):\n", - " \"\"\"\n", - " Return xyz of aligned residues\n", - " \"\"\"\n", - " xyz = self.load_pdb()._xyz[0] # Only one frame\n", - " aligned = [[*item] for item in self.aligned]\n", - " for k,(_,res) in enumerate(self.residues):\n", - " if not isinstance(res,str):\n", - " for atom in res._atoms:\n", - " if atom.name == \"CA\":\n", - " idxs = atom.index\n", - " break\n", - " try:\n", - " res_xyz = xyz[idxs]\n", - " except Exception as e:\n", - " print(e)\n", - " print(\"ERROR FOR:\")\n", - " print(self.name)\n", - " return None\n", - " aligned[k][1] = res_xyz\n", - " else:\n", - " continue\n", - " return [tuple(a) for a in aligned]\n", - "\n", - " def load_pdb(self):\n", - " return md.load(self.pdb_file)\n", - "\n", - " def __getitem__(self,idx):\n", - " return (self.seq1[idx],self.seq2[idx])\n", - "\n", - " def __repr__(self):\n", - " return self.name\n", - "\n", - " def find_match_id(self):\n", - " seq1, seq2 = self.seq1, self.seq2\n", - " full_seq2 = \"\".join(char for char in seq2 if char != \"-\")\n", - " pp(full_seq2)\n", - " aligned = self.aligned\n", - " actv_low = 155\n", - " actv_hgh = 181\n", - " match_residues = aligned[actv_low:actv_hgh] # These are what we need\n", - " seq2_Seq = [a[1] for a in match_residues if a[1] != \"-\"]\n", - " begin_idx = 0" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "19861f06", - "metadata": {}, - "outputs": [], - "source": [ - "def afasta_parse(file):\n", - " \"\"\"\n", - " Parse mustang afasta format output file.\n", - " Returns two lists of equal length\n", - " \"\"\"\n", - " with open(file,\"r\") as f:\n", - " lines = f.readlines()\n", - " names = [l.split(\".\")[0][1:] for l in lines if l[0] == \">\"]\n", - " for i in range(1,len(lines)):\n", - " if lines[i].isspace():\n", - " lines[i] = \"BREAK\"\n", - " break\n", - " elif lines[i][0] == \">\":\n", - " lines[i] = \"BREAK\" + lines[i]\n", - " break\n", - " lines = [l.strip() for l in lines if l[0] != \">\"]\n", - " lines = \"\".join(lines)\n", - " fastas = lines.split(\"BREAK\")\n", - " fastas = [*filter(None,fastas)]\n", - " return fastas[0], fastas[1]\n", - "\n", - "def load_alignments(kind=\"mustang\"):\n", - " if kind==\"mustang\":\n", - " ppath = \"/home/marmatt/Documents/projects/BRAF/myWork/reproduceBRAFWork/Results/activation_segments/mustangs/mustang_alignments.fasta\"\n", - " #print(\"Loading pickled alignments...\")\n", - " elif kind==\"blast\":\n", - " ppath = \"blast_alignments.fasta\"\n", - " if os.path.isfile(ppath):\n", - " with open(ppath,\"rb\") as pickled:\n", - " #print(\"Loading pickled alignments...\")\n", - " return p.load(pickled)\n", - " else:\n", - " make_align_pickle()\n", - " #print(\"No pickled alignments found. Creating...\")\n", - " return load_alignments()\n", - " \n", - "def make_align_pickle(kind=\"mustang\"):\n", - " if kind == \"mustang\":\n", - "\n", - " alignments = []\n", - "\n", - " # Iterate over directories in the alignment directory\n", - " for directory_name in os.listdir(alignment_dir):\n", - " directory_path = os.path.join(alignment_dir, directory_name)\n", - "\n", - " # Ensure we are working with directories\n", - " if os.path.isdir(directory_path):\n", - " #print(f\"Processing directory: {directory_name}\")\n", - " fasta_files = tqdm(glob(os.path.join(directory_path, \"*.afasta\")), desc=f\"Processing {directory_name} .afasta files\")\n", - " \n", - " for fasta_file in fasta_files:\n", - " name = os.path.splitext(os.path.basename(fasta_file))[0]\n", - " fasta_files.set_description(f\"Working on {name}\")\n", - "\n", - " # Simulate the alignment logic\n", - " aligned = alignment(name, *afasta_parse(fasta_file)) # Assuming `alignment` and `afasta_parse` are predefined\n", - " alignments.append(aligned)\n", - "\n", - " # Define a path for the output pickle file\n", - " ppath = os.path.join(alignment_dir, \"mustang_alignments.fasta\")\n", - " with open(ppath, \"wb\") as pickled:\n", - " p.dump(alignments, pickled)\n", - " \n", - " elif kind == \"blast\":\n", - " b = BLAST_results()\n", - " alignments = []\n", - " for k, dicti in tqdm(b.alignments.items(),total=len(b.alignments)):\n", - " seq1 = dicti[\"Query\"]\n", - " seq2 = dicti[\"Subject\"]\n", - " alignments.append(alignment(k,seq1,seq2))\n", - " ppath = \"blast_alignments.fasta\"\n", - " with open(ppath, \"wb\") as pickled:\n", - " p.dump(alignments, pickled)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "40a51087", - "metadata": {}, - "outputs": [], - "source": [ - "import pickle\n", - "import numpy as np\n", - "from compare import *\n", - "from matplotlib import pyplot as plt\n", - "from sklearn.decomposition import PCA\n", - "from glob import glob as g\n", - "import os\n", - "import matplotlib as mpl\n", - "from tqdm.notebook import tqdm\n", - "mpl.rcParams['figure.dpi'] = 300\n", - "mpl.rcParams.update({'font.size': 8})\n", - "kind = \"mustang\"\n", - "make_align_pickle(kind) #create MSA file --> important, substituted .p with .html in alignment class\n", - "aligned = load_alignments(kind)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "e0a71ccc", - "metadata": {}, - "outputs": [], - "source": [ - "#Some helper functions to extract the sequence from the pdb files and to extract the sequence from the alignment files\n", - "def braf_res():\n", - " fp = \"./6UAN_chainD.pdb\"\n", - " top = md.load(fp).top\n", - " return [res_namer(res) for res in top.residues]\n", - "\n", - "\n", - "def res_namer(res):\n", - " return f\"{res.name}-{res.resSeq}\"\n", - "\n", - "def fname(fp):\n", - " return fp.rsplit(\".\",1)[0].rsplit(\"/\",1)[-1]\n", - "\n", - "def make_seg(a):\n", - " seq = [t for t in a.aligned if t[0] != \"-\"]\n", - " return seq" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "8f3ed920", - "metadata": {}, - "outputs": [], - "source": [ - "\"\"\"\n", - "Plotting the number of aligned residues over the BRAF BLAST search results to show what are the most conserved residues throughout the alignment\n", - "\"\"\"\n", - "from matplotlib.ticker import FuncFormatter\n", - "seq1mag = len(aligned[0].seq1.replace(\"-\",\"\"))\n", - "counts = np.zeros(seq1mag)\n", - "for a in aligned:\n", - " segment = make_seg(a)\n", - " for i,(b,c) in enumerate(segment):\n", - " if c != \"-\":\n", - " counts[i] += 1\n", - "counts = counts / max(counts)\n", - "# sns.set_theme(style=\"whitegrid\")\n", - "fig,ax = plt.subplots(1,figsize=(10,5))\n", - "x = [*range(len(counts))]\n", - "ax.set_xticks(x[::5])\n", - "ax.set_xticklabels(x_lbl[::5],rotation=90,fontsize=7)\n", - "# subtract 11\n", - "ax.axvspan(36,48, facecolor='g', alpha=0.5)\n", - "ax.axvspan(92,100, facecolor='c', alpha=0.5)\n", - "ax.axvspan(144,168, facecolor='r', alpha=0.5)\n", - "ax.axvspan(177,186, facecolor='y', alpha=0.5)\n", - "ax.axvspan(204,215, facecolor='pink', alpha=0.8)\n", - "ax.axvspan(222,240, facecolor='dodgerblue', alpha=0.8)\n", - "ax.bar(x,counts,linewidth=0.05,width=1)\n", - "ax.yaxis.set_major_formatter(FuncFormatter(lambda y, _: '{:.0%}'.format(y))) \n", - "title = ax.set_title(\"Number of MUSTANG aligned residues over the BRAF BLAST search results\")\n", - "ax1 = plt.xlabel(\"Resiude Name-Number\")\n", - "ax1 = plt.ylabel(\"Percent matching in structural alignments\")\n", - "ax.tick_params(length=2,color=\"black\",direction=\"out\")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "3d518b58", - "metadata": {}, - "outputs": [], - "source": [ - "from glob import glob\n", - "import mdtraj as md\n", - "\n", - "\"\"\"\n", - "Strips to CAs\n", - "\"\"\"\n", - "def align_to_actv(pdb,\n", - " alignment,\n", - " align_distance=50):\n", - " pdb = md.load(pdb)\n", - " DFG_index = alignment.seq1.find(\"DFG\")\n", - " APE_index = alignment.seq1.find(\"APE\") + 2 #WHY +2?\n", - " \n", - " '''The following is to make sure that gaps are not counted in the index'''\n", - " DFG_index = DFG_index - sum([1 for a in alignment.seq2[:DFG_index] if a == \"-\"])\n", - " APE_index = APE_index - sum([1 for a in alignment.seq2[:APE_index] if a == \"-\"])\n", - " \n", - " actv_range = range(DFG_index, APE_index)\n", - " \n", - " \n", - " atoms_indices = [[atom.index for atom in res.atoms if atom.name == \"CA\"] for res in pdb.top._residues if res.index in actv_range]\n", - " atoms_indices = sum(atoms_indices, [])\n", - " return pdb.atom_slice(atoms_indices)\n", - "\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "65927bf7", - "metadata": {}, - "outputs": [], - "source": [ - "'''The following block of code is the same as in the case of align_to_actv version with top_seq_matcher'''\n", - "names = []\n", - "rmsds = []\n", - "target_dir = f\"/home/marmatt/Documents/projects/BRAF/myWork/reproduceBRAFWork/Results/activation_segments/CA_segments/{kind}/\"\n", - "# Ensure the target directory exists\n", - "os.makedirs(target_dir, exist_ok=True)\n", - "\n", - "# Get PDB names\n", - "pdb_dir = \"/home/marmatt/Documents/projects/BRAF/myWork/reproduceBRAFWork/Results/activation_segments/mustangs/\"\n", - "fps = glob(pdb_dir+\"/*/*.pdb\")\n", - "\n", - "# Process alignments\n", - "for align_obj in tqdm(new_aligned2):\n", - " match_found = False\n", - " for fp in fps:\n", - " if align_obj.name in fp and \"pdb\" in fp:\n", - " match_found = True\n", - " break\n", - " \n", - " if not match_found:\n", - " continue\n", - " \n", - " stripped = align_to_actv(fp, align_obj)\n", - " \n", - " if stripped.n_residues > 35 or stripped.n_residues < 10:\n", - " continue\n", - " \n", - " # Construct the file name and save the stripped pdb\n", - " new_name = os.path.join(target_dir, align_obj.name + \".pdb\")\n", - " stripped.save(new_name)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "56ef154a", - "metadata": {}, - "outputs": [], - "source": [ - "'''The following block of code is the same as in the case of align_to_actv version with top_seq_matcher'''\n", - "names = []\n", - "rmsds = []\n", - "target_dir = f\"/home/marmatt/Documents/projects/BRAF/myWork/reproduceBRAFWork/Results/activation_segments/CA_segments/{kind}/\"\n", - "# Ensure the target directory exists\n", - "os.makedirs(target_dir, exist_ok=True)\n", - "\n", - "# Get PDB names\n", - "pdb_dir = \"/home/marmatt/Documents/projects/BRAF/myWork/reproduceBRAFWork/Results/activation_segments/mustangs/\"\n", - "fps = glob(pdb_dir+\"/*/*.pdb\")\n", - "\n", - "# Process alignments\n", - "for align_obj in tqdm(new_aligned2):\n", - " match_found = False\n", - " for fp in fps:\n", - " if align_obj.name in fp and \"pdb\" in fp:\n", - " match_found = True\n", - " break\n", - " \n", - " if not match_found:\n", - " continue\n", - " print(fp)\n", - " stripped = align_to_actv(fp, align_obj)\n", - " \n", - " if stripped.n_residues > 35 or stripped.n_residues < 10:\n", - " continue\n", - " \n", - " # Construct the file name and save the stripped pdb\n", - " new_name = os.path.join(target_dir, align_obj.name + \".pdb\")\n", - " stripped.save(new_name)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "14d358bb", - "metadata": {}, - "outputs": [], - "source": [ - "#this is right and it works, but renumbers residues meaning that the ones that are missing are ignored\n", - "\n", - "from Bio import PDB\n", - "import numpy as np\n", - "from scipy.interpolate import interp1d\n", - "import os\n", - "import tempfile\n", - "import mdtraj as md\n", - "from scipy.interpolate import make_interp_spline\n", - "def fitting_code(fp_or_traj, save_path):\n", - " # Function to read PDB file or trajectory object and get model\n", - " def read_structure(input_data):\n", - " if isinstance(input_data, str):\n", - " # If input is a string, treat it as a file path\n", - " parser = PDB.PDBParser(QUIET=True)\n", - " structure = parser.get_structure('structure', input_data)\n", - " elif isinstance(input_data, md.Trajectory):\n", - " # If input is a trajectory, save to temp PDB and read\n", - " with tempfile.NamedTemporaryFile(suffix=\".pdb\", delete=False) as tmpfile:\n", - " input_data.save(tmpfile.name)\n", - " tmpfile.close()\n", - " parser = PDB.PDBParser(QUIET=True)\n", - " structure = parser.get_structure('structure', tmpfile.name)\n", - " os.unlink(tmpfile.name)\n", - " else:\n", - " raise ValueError(\"Unsupported input type. Provide a file path or md.Trajectory.\")\n", - " return structure[0]\n", - "\n", - " # Read the template for CA atoms configuration\n", - " template_model = read_structure('template.pdb')\n", - " Nnew = len([atom for atom in template_model.get_atoms() if atom.get_id() == 'CA'])\n", - "\n", - " # Read input PDB file or trajectory\n", - " my_model = read_structure(fp_or_traj)\n", - " atom_list = [atom for atom in my_model.get_atoms() if atom.get_id() == 'CA']\n", - " #print(f'shape atom list in input{np.shape(atom_list)}')\n", - "\n", - " n = len(atom_list)\n", - " avg = np.array([[atom.coord[0], atom.coord[1], atom.coord[2]] for atom in atom_list])\n", - " #print(f'shape atom coordinates in input{np.shape(avg)}')\n", - "\n", - " \n", - " dims = ['x', 'y', 'z']\n", - " fits = {}\n", - " #splines = {}\n", - " # Fit cubic interpolation for each axis\n", - " for j, dim in enumerate(dims):\n", - " #splines[dim] = make_interp_spline(np.arange(n), avg[:, j], k=3) # 'k=3' for cubic spline \n", - " fits[dim] = interp1d(np.arange(n), avg[:, j], kind='cubic', fill_value='extrapolate')\n", - " print(avg)\n", - " np.savetxt('trialMatteo.out', avg)\n", - " #print(f'fits{fits}')\n", - " # Interpolation scales\n", - " X = np.arange(0, n-1, 0.1)\n", - " #X = np.arange(0, n - 0.2, 0.1)\n", - "\n", - " # Get derivative\n", - " dYdX = {dim: np.gradient(fits[dim](X)) for dim in dims}\n", - " #evaluated_splines = {dim: np.gradient(splines[dim](X)) for dim in dims}\n", - " #print(f'derivative{dYdX}')\n", - " # Calculate path length\n", - " Y = np.sqrt(sum(np.square(dYdX[dim]) for dim in dims))\n", - " #Y = np.sqrt(sum(np.square(evaluated_splines[dim]) for dim in dims))\n", - " L = np.trapz(Y, X)\n", - "\n", - " # Create an interpolated arc length\n", - " Li = np.linspace(0, L, Nnew)\n", - " \n", - " # Calculate the arc length for each sampled point\n", - " flen = np.array([np.trapz(Y[:ibig], X[:ibig]) for ibig in range(1, len(X))])\n", - "\n", - " pt = np.zeros(Nnew, dtype=int)\n", - " for i in range(Nnew):\n", - " pt[i] = np.argmin(np.abs(flen - Li[i]))\n", - "\n", - " new_coords = np.array([[fits[dim](X[pt[i]]) for dim in dims] for i in range(Nnew)])\n", - " #new_coords = np.array([[splines[dim](X[pt[i]]) for dim in dims] for i in range(Nnew)])\n", - " ca_index = 0\n", - " for atom in template_model.get_atoms():\n", - " if atom.get_id() == 'CA':\n", - " atom.set_coord(new_coords[ca_index])\n", - " ca_index += 1\n", - " \n", - " # Now let's write the updated PDB to the file\n", - " try:\n", - " with open(save_path, \"w\") as file:\n", - " io = PDB.PDBIO()\n", - " io.set_structure(template_model)\n", - " io.save(file)\n", - " print(f'Successfully saved the structure to {save_path}')\n", - " except Exception as e:\n", - " print(f\"Error during file save: {e}\")\n", - " pt = np.zeros(Nnew, dtype=int)\n", - " for i in range(Nnew):\n", - " pt[i] = np.argmin(np.abs(flen - Li[i]))\n", - "\n", - " new_coords = np.array([[fits[dim](X[pt[i]]) for dim in dims] for i in range(Nnew)])\n", - " #new_coords = np.array([[splines[dim](X[pt[i]]) for dim in dims] for i in range(Nnew)])\n", - " ca_index = 0\n", - " for atom in template_model.get_atoms():\n", - " if atom.get_id() == 'CA':\n", - " atom.set_coord(new_coords[ca_index])\n", - " ca_index += 1\n", - " \n", - " # Now let's write the updated PDB to the file\n", - " try:\n", - " with open(save_path, \"w\") as file:\n", - " io = PDB.PDBIO()\n", - " io.set_structure(template_model)\n", - " io.save(file)\n", - " print(f'Successfully saved the structure to {save_path}')\n", - " except Exception as e:\n", - " print(f\"Error during file save: {e}\")\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "6b5fc504-c470-43da-9076-5d83bac25afc", - "metadata": {}, - "outputs": [], - "source": [ - "from glob import glob\n", - "import os\n", - "# Start MATLAB\n", - "#import matlab.engine\n", - "from tqdm.notebook import tqdm\n", - "TARGET_DIR = \"/home/marmatt/Documents/projects/BRAF/myWork/reproduceBRAFWork/Results/fitted_matlab_segments/mustang\"\n", - "def pdb_id(fp):\n", - " return fp.rsplit(\".\",1)[0].rsplit(\"/\",1)[1]\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "729a72fb-3b95-479e-b42c-89c9ea2ab5fb", - "metadata": { - "scrolled": true - }, - "outputs": [], - "source": [ - "PDB_PATH = \"/home/marmatt/Documents/projects/BRAF/results/activation_segments/CA_segments/mustang/\"\n", - "#xyz = md.load(\"/home/marmatt/Documents/projects/BRAF/results/activation_segments/CA_segments/mustang/1A9U_A.pdb\")\n", - "files = glob(PDB_PATH+\"/*.pdb\")\n", - "ids = [pdb_id(f) for f in files]\n", - "print(ids)\n", - "out = [TARGET_DIR + f\"/{i}.pdb\" for i in ids]\n", - "#print(files[0],ids[0],out[0])\n", - "\n", - "for f, n in tqdm(zip(files,out),total=len(files)):\n", - " fitting_code(f,n)\n", - " " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "dc66c173", - "metadata": {}, - "outputs": [], - "source": [ - "'''\n", - "Testing if fitting was successful\n", - "'''\n", - "from matplotlib import pyplot as plt\n", - "from mpl_toolkits import mplot3d\n", - "%matplotlib inline\n", - "import numpy as np\n", - "import matplotlib.pyplot as plt\n", - "\n", - "import mdtraj as md\n", - "\n", - "\n", - "# Usage Example\n", - "xyz = md.load(\"/home/marmatt/Documents/projects/BRAF/myWork/reproduceBRAFWork/Results/activation_segments/CA_segments/mustang/1P14_A.pdb\")\n", - "\n", - "DFG = xyz.top.to_fasta()[0].find(\"DFG\")\n", - "APE = xyz.top.to_fasta()[0].find(\"APE\")+2\n", - "atoms = sum([[atom.index for atom in res.atoms if atom.name == \"CA\"] for res in xyz.top._residues[DFG:APE]],[])\n", - "\n", - "coords = xyz.xyz[0,atoms].T\n", - "x = coords[0]\n", - "y = coords[1]\n", - "z = coords[2]\n", - "new_coords1 = md.load(\"/home/marmatt/Documents/projects/BRAF/results/fitted_matlab_segments/mustang/1P14_A.pdb\")\n", - "atoms1 = sum([[atom.index for atom in res.atoms if atom.name == \"CA\"] for res in new_coords1.top._residues[:]],[])\n", - "new_coords1 = new_coords1.xyz[0,atoms].T\n", - "xp1 = new_coords1[0]\n", - "yp1 = new_coords1[1]\n", - "zp1 = new_coords1[2]\n", - "\n", - "new_coords = md.load(\"/home/marmatt/Documents/projects/BRAF/myWork/reproduceBRAFWork/Results/fitted_matlab_segments/mustang/1P14_A.pdb\")\n", - "atoms = sum([[atom.index for atom in res.atoms if atom.name == \"CA\"] for res in new_coords.top._residues[:]],[])\n", - "new_coords = new_coords.xyz[0,atoms].T\n", - "xp = new_coords[0]\n", - "yp = new_coords[1]\n", - "zp = new_coords[2]\n", - "\n", - "fig = plt.figure(figsize=(10,10))\n", - "ax = plt.axes(projection='3d')\n", - "ax.scatter3D(x,y,z, 'blue',marker=\"o\", label='original CA positions')\n", - "ax.plot3D(xp, yp, zp, 'red', label='MATLAB fitting')\n", - "ax.plot3D(xp1, yp1, zp1, 'green', label='Python fitting')\n", - "plt.tick_params(bottom=False, top=False, labelbottom=False)\n", - "ax.legend()\n", - "ax.set_xticks([])\n", - "ax.set_yticks([])\n", - "ax.set_zticks([])" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "a72e06a2", - "metadata": {}, - "outputs": [], - "source": [ - "def braf_res():\n", - " fp = \"/home/marmatt/Documents/projects/BRAF/results/fitted_matlab_segments/mustang/3PPK_A.pdb\" # does not matter which pdb they all have the same residue names\n", - " # Load the PDB file\n", - " traj = md.load(fp)\n", - " \n", - " # Get the topology from the trajectory\n", - " top = traj.topology\n", - " \n", - " # Extract residue names\n", - " residue_names = [res.name for res in top.residues]\n", - " \n", - " return residue_names\n", - "\n", - "def PCA_on_files(file_list):\n", - " '''\n", - " Perform PCA on a list of files and returns components and projections\n", - " CHECKED\n", - " '''\n", - " # Get data\n", - " traj = md.join([md.load(f) for f in file_list])\n", - "# traj = trajs[0]\n", - "# for t in trajs[1:]:\n", - "# traj = traj.join(t)\n", - " xyz = traj.xyz.reshape(-1,3*traj.n_atoms)\n", - " # Perform PCA\n", - " pca = PCA(n_components=4) #WHY 4 AND NOT 2?\n", - " proj = pca.fit_transform(xyz)\n", - " return pca,proj\n", - "\n", - "def plot_scores(cur_pca,n_comps=4):\n", - " scores = cur_pca.components_.reshape(-1,27,3)[:n_comps]\n", - " x_labels = braf_res()\n", - " x_vals = [*range(len(scores[0]))]\n", - " col = [\"red\",\"blue\",\"green\",\"yellow\"]\n", - " exp_var = cur_pca.explained_variance_\n", - " fig,axes = plt.subplots(n_comps,sharex=True)\n", - " \n", - " for i in range(n_comps):\n", - " axes[i].plot(x_vals,norm(scores[i]*exp_var[i],axis=1),marker=\".\",c=col[i])\n", - " axes[i].set_xticks([*range(len(x_labels))])\n", - " _ = axes[i].set_xticklabels(x_labels,rotation=90)\n", - " plt.tight_layout()\n", - " return fig,axes\n", - "\n", - "def pdb_id(fp):\n", - " return fp.rsplit(\".\",1)[0].rsplit(\"/\",1)[1]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "110a8ad1", - "metadata": {}, - "outputs": [], - "source": [ - "import numpy as np\n", - "import os\n", - "import mdtraj as md\n", - "import pickle as p\n", - "from matplotlib import pyplot as plt\n", - "from glob import glob\n", - "from sklearn.decomposition import PCA\n", - "from numpy.linalg import norm" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "a7f1ba99", - "metadata": {}, - "outputs": [], - "source": [ - "\"\"\"\n", - "Load Files\n", - "\"\"\"\n", - "FITTED_PDB_PATH = \"/home/marmatt/Documents/projects/BRAF/results/fitted_matlab_segments/mustang/\"\n", - "fits = sorted([os.path.abspath(fp) for fp in glob(FITTED_PDB_PATH+\"/*.pdb\")])\n", - "names = [pdb_id(fp) for fp in fits]\n", - "\n", - "\"\"\"\n", - "Perform PCA over all fits\n", - "\"\"\"\n", - "all_pca,all_trans = PCA_on_files(fits)\n", - "all_fig,all_axes = plot_scores(all_pca)\n", - "all_axes[0].set_title(\"PCA scores across all fitted PDBs\")\n", - "plt.savefig(\"./scores.png\",bbox_inches='tight',dpi=600)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "409d2ca2", - "metadata": {}, - "outputs": [], - "source": [ - "with open(\"./pca_values.csv\",\"w\") as f:\n", - " for i,fp in enumerate(fits):\n", - " f.write(f\"{fp.rsplit('/',1)[1]},\")\n", - " f.write(f\"{all_trans[i][0]},{all_trans[i][1]},{all_trans[i][2]},{all_trans[i][3]}\\n\")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "cbd2d442", - "metadata": {}, - "outputs": [], - "source": [ - "\"\"\"\n", - "Make plot for pca projections and cluster centres\n", - "\"\"\"\n", - "import matplotlib\n", - "matplotlib.use('Agg') # Use a non-interactive backend\n", - "\n", - "import matplotlib.pyplot as plt\n", - "import numpy as np\n", - "\n", - "# Your existing code\n", - "BRAF_cluster = get_braf_ids()\n", - "BRAF_pca_dict = {}\n", - "indxs = []\n", - "\n", - "for pdb_code in BRAF_cluster:\n", - " for i, file_path in enumerate(fits):\n", - " if pdb_code in file_path:\n", - " BRAF_pca_dict[pdb_code] = all_trans[i]\n", - "\n", - "edited_trans = [*all_trans].copy()\n", - "for x in sorted(indxs, reverse=True):\n", - " edited_trans.pop(x)\n", - "\n", - "edited_trans = np.array(edited_trans)\n", - "all_fig = plot_proj(all_pca, all_trans, other_data=BRAF_pca_dict, label=False)\n", - "plt.gca().set_title(\"PCA projected values\")\n", - "plt.tight_layout()\n", - "plt.savefig(\"./projection.png\", bbox_inches='tight', dpi=300)\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "b99d2c95", - "metadata": {}, - "outputs": [], - "source": [ - "def plot_proj(pca, trans, comps: tuple = (0, 1), other_data: dict = None, project=False,\n", - " labels: list = None, annotate=False, label=True, exclude_centers: list = None):\n", - " comp1 = pca.components_[comps[0]]\n", - " comp2 = pca.components_[comps[1]]\n", - " fig = plt.figure(figsize=(10, 10))\n", - " axis = fig.gca()\n", - " xs, ys, ts = [], [], []\n", - "\n", - " # Plot main data\n", - " if labels:\n", - " for i, l in enumerate(labels):\n", - " x, y = trans[i, 0], trans[i, 1]\n", - " plt.scatter(x, y, label=l)\n", - " xs.append(x)\n", - " ys.append(y)\n", - " ts.append(plt.text(x, y, l))\n", - " else:\n", - " plt.scatter(trans[:, 0], trans[:, 1], label=\"PDB Data\")\n", - "\n", - " # Plot other data excluding cluster centers\n", - " if other_data:\n", - " for i, (k, v) in enumerate(other_data.items()):\n", - " if exclude_centers and k in exclude_centers:\n", - " continue # Skip plotting if it's a cluster center\n", - " if project:\n", - " v = (comp1.dot(v[0]), comp2.dot(v[1]))\n", - " plt.scatter(v[0], v[1], label=k, marker=\"*\", s=100, edgecolors='black')\n", - " xs.append(v[0])\n", - " ys.append(v[1])\n", - " if label:\n", - " ts.append(plt.text(v[0], v[1], k))\n", - " if annotate:\n", - " plt.legend(bbox_to_anchor=(1, 1))\n", - "\n", - " xs = np.array(xs)\n", - " ys = np.array(ys)\n", - " if label:\n", - " adjust_text(ts, x=xs, y=ys, force_points=3, arrowprops=dict(arrowstyle='->', color='black'))\n", - " plt.tight_layout()\n", - " plt.xlabel(\"Component 1\")\n", - " plt.ylabel(\"Component 2\")\n", - " return fig\n", - "\n", - "def get_braf_ids():\n", - " cluster = \"BRAF_cluster8.txt\"\n", - " with open(cluster, \"r\") as f_o:\n", - " pdb_ids = [line.strip() for line in f_o.readlines()]\n", - " return pdb_ids\n", - "\n", - "# Usage example\n", - "BRAF_cluster = get_braf_ids()\n", - "BRAF_pca_dict = {}\n", - "indxs = []\n", - "\n", - "for pdb_code in BRAF_cluster:\n", - " for i, file_path in enumerate(fits):\n", - " if pdb_code in file_path:\n", - " BRAF_pca_dict[pdb_code] = all_trans[i]\n", - "\n", - "edited_trans = [*all_trans].copy()\n", - "for x in sorted(indxs, reverse=True):\n", - " edited_trans.pop(x)\n", - "\n", - "edited_trans = np.array(edited_trans)\n", - "# Exclude cluster centers from plotting\n", - "all_fig = plot_proj(all_pca, edited_trans, other_data=BRAF_pca_dict, label=False, exclude_centers=BRAF_cluster)\n", - "plt.gca().set_title(\"PCA projected values\")\n", - "plt.tight_layout()\n", - "plt.savefig(\"./projection.png\", bbox_inches='tight', dpi=300)\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "347c7dd7", - "metadata": {}, - "outputs": [], - "source": [ - "import re\n", - "import os\n", - "import h5py\n", - "import numpy as np\n", - "import mdtraj as md\n", - "import pickle as p\n", - "from tqdm import tqdm\n", - "from glob import glob\n", - "from pprint import pprint as pp\n", - "alignment_dir = \"/home/marmatt/Documents/projects/BRAF/myWork/reproduceBRAFWork/Results/activation_segments/mustangs\"\n", - "\n", - "class alignment:\n", - " \"\"\"\n", - " Class to hold alignments.\n", - " Currently only supports braf_monomers!\n", - " \"\"\"\n", - " def __init__(self,name,seq1,seq2):\n", - " self.name = name\n", - " self.seq1 = seq1\n", - " self.seq2 = seq2\n", - " self.aligned = self.find_aligned()\n", - "\n", - " def find_pdb(self):\n", - " pdb_files = []\n", - " for root, dirs, files in os.walk(alignment_dir):\n", - " pdb_files += [os.path.join(root, file) for file in files if file.endswith('.pdb')]\n", - " \n", - " pdb = [f for f in pdb_files if self.name in f]\n", - " print(pdb)\n", - " if len(pdb) == 1:\n", - " return pdb[0]\n", - " \n", - "\n", - " def find_aligned(self):\n", - " aligned = []\n", - " for char1, char2 in zip(self.seq1,self.seq2):\n", - " if char1 != \"-\":\n", - " aligned.append((char1,char2))\n", - " return aligned\n", - "\n", - " def aligned_res(self):\n", - " seq1, seq2 = self.seq1, self.seq2\n", - " aligned = [[*item] for item in self.aligned]\n", - " seq_length = len(aligned)\n", - " pdb2_top = self.load_pdb()\n", - " full_seq2 = \"\".join(char for char in seq2 if char != \"-\")\n", - " residues = pdb2_top.top._residues\n", - " n_res = len(residues)\n", - " res_counter = 0\n", - " for i in range(seq_length):\n", - " if res_counter >= n_res:\n", - " break\n", - " if aligned[i][1] != \"-\":\n", - " aligned[i][1] = residues[res_counter]\n", - " res_counter += 1\n", - " else:\n", - " continue\n", - " return [tuple(a) for a in aligned]\n", - "\n", - " def aligned_xyz(self):\n", - " \"\"\"\n", - " Return xyz of aligned residues\n", - " \"\"\"\n", - " xyz = self.load_pdb()._xyz[0] # Only one frame\n", - " aligned = [[*item] for item in self.aligned]\n", - " for k,(_,res) in enumerate(self.residues):\n", - " if not isinstance(res,str):\n", - " idxs = []\n", - " for atom in res._atoms:\n", - " idxs.append(atom.index)\n", - " res_xyz = xyz[idxs]\n", - " aligned[k][1] = res_xyz\n", - " else:\n", - " continue\n", - " return [tuple(a) for a in aligned]\n", - "\n", - " def aligned_ca_xyz(self):\n", - " \"\"\"\n", - " Return xyz of aligned residues\n", - " \"\"\"\n", - " xyz = self.load_pdb()._xyz[0] # Only one frame\n", - " aligned = [[*item] for item in self.aligned]\n", - " for k,(_,res) in enumerate(self.residues):\n", - " if not isinstance(res,str):\n", - " for atom in res._atoms:\n", - " if atom.name == \"CA\":\n", - " idxs = atom.index\n", - " break\n", - " try:\n", - " res_xyz = xyz[idxs]\n", - " except Exception as e:\n", - " print(e)\n", - " print(\"ERROR FOR:\")\n", - " print(self.name)\n", - " return None\n", - " aligned[k][1] = res_xyz\n", - " else:\n", - " continue\n", - " return [tuple(a) for a in aligned]\n", - "\n", - " def load_pdb(self):\n", - " return md.load(self.pdb_file)\n", - "\n", - " def __getitem__(self,idx):\n", - " return (self.seq1[idx],self.seq2[idx])\n", - "\n", - " def __repr__(self):\n", - " return self.name\n", - "\n", - " def find_match_id(self):\n", - " seq1, seq2 = self.seq1, self.seq2\n", - " full_seq2 = \"\".join(char for char in seq2 if char != \"-\")\n", - " pp(full_seq2)\n", - " aligned = self.aligned\n", - " actv_low = 155\n", - " actv_hgh = 181\n", - " match_residues = aligned[actv_low:actv_hgh] # These are what we need\n", - " seq2_Seq = [a[1] for a in match_residues if a[1] != \"-\"]\n", - " begin_idx = 0" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "10c11231", - "metadata": {}, - "outputs": [], - "source": [ - "def afasta_parse(file):\n", - " \"\"\"\n", - " Parse mustang afasta format output file.\n", - " Returns two lists of equal length\n", - " \"\"\"\n", - " with open(file,\"r\") as f:\n", - " lines = f.readlines()\n", - " names = [l.split(\".\")[0][1:] for l in lines if l[0] == \">\"]\n", - " for i in range(1,len(lines)):\n", - " if lines[i].isspace():\n", - " lines[i] = \"BREAK\"\n", - " break\n", - " elif lines[i][0] == \">\":\n", - " lines[i] = \"BREAK\" + lines[i]\n", - " break\n", - " lines = [l.strip() for l in lines if l[0] != \">\"]\n", - " lines = \"\".join(lines)\n", - " fastas = lines.split(\"BREAK\")\n", - " fastas = [*filter(None,fastas)]\n", - " return fastas[0], fastas[1]\n", - "\n", - "def load_alignments(kind=\"mustang\"):\n", - " if kind==\"mustang\":\n", - " ppath = \"/home/marmatt/Documents/projects/BRAF/myWork/reproduceBRAFWork/Results/activation_segments/mustangs/mustang_alignments.fasta\"\n", - " #print(\"Loading pickled alignments...\")\n", - " elif kind==\"blast\":\n", - " ppath = \"blast_alignments.fasta\"\n", - " if os.path.isfile(ppath):\n", - " with open(ppath,\"rb\") as pickled:\n", - " #print(\"Loading pickled alignments...\")\n", - " return p.load(pickled)\n", - " else:\n", - " make_align_pickle()\n", - " #print(\"No pickled alignments found. Creating...\")\n", - " return load_alignments()\n", - " \n", - "def make_align_pickle(kind=\"mustang\"):\n", - " if kind == \"mustang\":\n", - "\n", - " alignments = []\n", - "\n", - " # Iterate over directories in the alignment directory\n", - " for directory_name in os.listdir(alignment_dir):\n", - " directory_path = os.path.join(alignment_dir, directory_name)\n", - "\n", - " # Ensure we are working with directories\n", - " if os.path.isdir(directory_path):\n", - " #print(f\"Processing directory: {directory_name}\")\n", - " fasta_files = tqdm(glob(os.path.join(directory_path, \"*.afasta\")), desc=f\"Processing {directory_name} .afasta files\")\n", - " \n", - " for fasta_file in fasta_files:\n", - " name = os.path.splitext(os.path.basename(fasta_file))[0]\n", - " fasta_files.set_description(f\"Working on {name}\")\n", - "\n", - " # Simulate the alignment logic\n", - " aligned = alignment(name, *afasta_parse(fasta_file)) # Assuming `alignment` and `afasta_parse` are predefined\n", - " alignments.append(aligned)\n", - "\n", - " # Define a path for the output pickle file\n", - " ppath = os.path.join(alignment_dir, \"mustang_alignments.fasta\")\n", - " with open(ppath, \"wb\") as pickled:\n", - " p.dump(alignments, pickled)\n", - " \n", - " elif kind == \"blast\":\n", - " b = BLAST_results()\n", - " alignments = []\n", - " for k, dicti in tqdm(b.alignments.items(),total=len(b.alignments)):\n", - " seq1 = dicti[\"Query\"]\n", - " seq2 = dicti[\"Subject\"]\n", - " alignments.append(alignment(k,seq1,seq2))\n", - " ppath = \"blast_alignments.fasta\"\n", - " with open(ppath, \"wb\") as pickled:\n", - " p.dump(alignments, pickled)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "85aaeaef", - "metadata": {}, - "outputs": [], - "source": [ - "def make_seg(a):\n", - " seq = [t for t in a.aligned if t[0] != \"-\"]\n", - " return seq" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "26e8a897", - "metadata": {}, - "outputs": [], - "source": [ - "'''\n", - "Code to count the number of aligned residues over the BRAF BLAST search results to show what are the most conserved residues throughout the alignment\n", - "'''\n", - "import pickle\n", - "import numpy as np\n", - "from compare import *\n", - "from matplotlib import pyplot as plt\n", - "from sklearn.decomposition import PCA\n", - "from glob import glob as g\n", - "import os\n", - "import matplotlib as mpl\n", - "from tqdm.notebook import tqdm\n", - "from Bio.SeqUtils import seq1\n", - "\n", - "mpl.rcParams['figure.dpi'] = 300\n", - "mpl.rcParams.update({'font.size': 8})\n", - "kind = \"mustang\"\n", - "aligned = load_alignments(kind)\n", - "\n", - "from matplotlib.ticker import FuncFormatter\n", - "seq1mag = len(aligned[0].seq1.replace(\"-\",\"\"))\n", - "counts = np.zeros(seq1mag)\n", - "for a in aligned:\n", - " segment = make_seg(a)\n", - " for i,(b,c) in enumerate(segment):\n", - " if c != \"-\":\n", - " counts[i] += 1\n", - "counts = counts / max(counts)\n", - "\n", - "from Bio.SeqUtils import seq1\n", - "\n", - "# Assuming aligned[0].seq1 is your reference sequence\n", - "reference_sequence = aligned[0].seq1.replace(\"-\", \"\")\n", - "\n", - "# Iterate over counts and print the residue name where count is 1\n", - "#counts are arranged on the basis of order of alignment and \n", - "for index, count in enumerate(counts):\n", - " if count == 1:\n", - " residue_name = reference_sequence[index]\n", - " print(f\"Residue at position {index} with count 1: {residue_name}\")\n", - "\n" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3 (ipykernel)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.10.13" - } - }, - "nbformat": 4, - "nbformat_minor": 5 -} diff --git a/BRAFSlide1.png b/BRAFSlide1.png new file mode 100644 index 0000000..0ac3011 Binary files /dev/null and b/BRAFSlide1.png differ diff --git a/DunbrackAssignment.py b/DunbrackAssignment.py new file mode 100644 index 0000000..921d208 --- /dev/null +++ b/DunbrackAssignment.py @@ -0,0 +1,646 @@ +""" +Dunbrack Kinase Conformation Assignment Module + +This module provides classes for assigning kinase conformational states +to protein structures using the KinCore tool from the Dunbrack Lab. + +The KinCore tool classifies kinase structures based on: +- DFG (Asp-Phe-Gly) motif conformation (in/out) +- Chelix (Regulatory spine) position +- Activation loop conformation + +Note: This module assumes KinCore is already installed. +""" + +import os +import sys +import subprocess +import logging +import re +from typing import List, Dict, Optional +from pathlib import Path +import pandas as pd +from tqdm import tqdm +import numpy as np +import matplotlib.pyplot as plt +import seaborn as sns + + +class ConformationAssigner: + """ + Class for assigning kinase conformations using KinCore. + """ + + # Conformation definitions + CONFORMATIONS = { + 'DFGin_Chelix_in': 'Active conformation (Type I)', + 'DFGin_Chelix_out': 'Inactive conformation (Type I/Type II-like)', + 'DFGout_Chelix_in': 'DFG-out conformation (Type II)', + 'DFGout_Chelix_out': 'DFG-out inactive conformation', + 'unknown': 'Unable to classify' + } + + def __init__(self, kincore_dir: str = "kincore_tool", log_file: Optional[str] = None, + kincore_python: Optional[str] = None): + """ + Initialize the conformation assigner. + + Args: + kincore_dir: Directory where KinCore is installed + log_file: Optional log file path + kincore_python: Path to Python interpreter in kincore environment + (default: /home/marmatt/miniforge3/envs/kincore-standalone/bin/python) + + Note: + The script looks for 'kinase_state.py' in the kincore_dir. + KinCore requires its conda environment to be available. + When KinCore fails to classify a structure, it will be marked as 'failed'. + """ + self.kincore_dir = Path(kincore_dir) + self.kincore_script = self.kincore_dir / "kinase_state.py" + + # Use kincore environment's Python by default + if kincore_python is None: + self.kincore_python = "/home/marmatt/miniforge3/envs/kincore-standalone/bin/python" + else: + self.kincore_python = kincore_python + + self.logger = self._setup_logger(log_file) + self.results = None + + def _setup_logger(self, log_file: Optional[str] = None) -> logging.Logger: + """Set up logging for the assigner.""" + logger = logging.getLogger("ConformationAssigner") + logger.setLevel(logging.INFO) + + if not logger.handlers: + # Console handler + console_handler = logging.StreamHandler() + console_handler.setLevel(logging.INFO) + formatter = logging.Formatter('%(asctime)s - %(name)s - %(levelname)s - %(message)s') + console_handler.setFormatter(formatter) + logger.addHandler(console_handler) + + # File handler if specified + if log_file: + file_handler = logging.FileHandler(log_file) + file_handler.setLevel(logging.DEBUG) + file_handler.setFormatter(formatter) + logger.addHandler(file_handler) + + return logger + + def check_kincore_installed(self) -> bool: + """ + Check if KinCore is installed and ready to use. + + Returns: + True if KinCore is available, False otherwise + """ + if not self.kincore_script.exists(): + self.logger.error(f"KinCore script not found at {self.kincore_script}") + self.logger.error("Please ensure KinCore is installed and kincore_dir points to the correct location") + return False + return True + + def find_pdb_files(self, directory: str) -> List[Path]: + """ + Find all PDB files in a directory. + + Args: + directory: Directory to search for PDB files + + Returns: + List of PDB file paths + """ + pdb_dir = Path(directory) + if not pdb_dir.exists(): + self.logger.error(f"Directory not found: {directory}") + return [] + + pdb_files = list(pdb_dir.glob("*.pdb")) + self.logger.info(f"Found {len(pdb_files)} PDB files in {directory}") + return pdb_files + + def assign_single_structure(self, pdb_file: str) -> Optional[Dict]: + """ + Assign conformation to a single PDB structure. + + Args: + pdb_file: Path to PDB file + + Returns: + Dictionary with conformation assignment results, or None if failed + """ + if not self.check_kincore_installed(): + return None + + try: + # Convert to absolute path and escape for shell + abs_pdb_file = str(Path(pdb_file).absolute()) + + # Run KinCore using conda environment activation to get proper PATH + # The 'True' argument tells KinCore to align to HMMs and auto-identify conserved residues + # Use explicit quoting to ensure arguments are passed correctly + conda_cmd = ( + f"source /home/marmatt/miniforge3/etc/profile.d/conda.sh && " + f"conda activate kincore-standalone && " + f"python '{self.kincore_script}' '{abs_pdb_file}' True" + ) + + result = subprocess.run( + conda_cmd, + shell=True, + executable='/bin/bash', + capture_output=True, + text=True, + timeout=120, # Increased timeout since alignment is slower + cwd=str(self.kincore_dir) # Run from kincore directory + ) + + if result.returncode != 0: + self.logger.warning(f"KinCore failed for {pdb_file}: {result.stderr}") + return None + + # Parse the output + output = result.stdout + conformation_data = self._parse_kincore_output(output, pdb_file) + + return conformation_data + + except subprocess.TimeoutExpired: + self.logger.warning(f"KinCore timed out for {pdb_file}") + return None + except Exception as e: + self.logger.error(f"Error processing {pdb_file}: {e}") + return None + + def _parse_kincore_output(self, output: str, pdb_file: str) -> Dict: + """ + Parse KinCore output to extract conformation and ligand information. + + Args: + output: KinCore output string + pdb_file: Original PDB file path + + Returns: + Dictionary with parsed conformation data and ligand information + """ + # Initialize result dictionary + result = { + 'pdb_file': Path(pdb_file).name, + 'pdb_code': Path(pdb_file).stem, + 'dfg_conformation': 'unknown', + 'chelix_conformation': 'unknown', + 'overall_conformation': 'unknown', + 'conformation_description': 'unknown', + 'ligand': 'unknown', + 'ligand_label': 'unknown', + 'raw_output': output + } + + # Parse output lines + lines = output.strip().split('\n') + + # Find the header line and data line in tabular output + for i, line in enumerate(lines): + # Look for the header line with column names + if 'Ligand' in line and 'Ligand_label' in line: + # Next line(s) should contain the data + if i + 1 < len(lines): + data_line = lines[i + 1] + # Split by whitespace and parse + parts = data_line.split() + + # Try to find Ligand and Ligand_label in the data + # The format is: ... Ligand Ligand_label ... + try: + ligand_idx = line.split().index('Ligand') + ligand_label_idx = line.split().index('Ligand_label') + + if len(parts) > ligand_idx: + result['ligand'] = parts[ligand_idx] + if len(parts) > ligand_label_idx: + result['ligand_label'] = parts[ligand_label_idx] + except (ValueError, IndexError): + pass # Keep as 'unknown' if parsing fails + + # Parse conformation information from text + for line in lines: + line_lower = line.lower() + + # Check for DFG conformation + if 'dfg' in line_lower: + if 'in' in line_lower and 'out' not in line_lower: + result['dfg_conformation'] = 'in' + elif 'out' in line_lower: + result['dfg_conformation'] = 'out' + + # Check for Chelix conformation + if 'chelix' in line_lower or 'c-helix' in line_lower or 'regulatory spine' in line_lower: + if 'in' in line_lower and 'out' not in line_lower: + result['chelix_conformation'] = 'in' + elif 'out' in line_lower: + result['chelix_conformation'] = 'out' + + # Determine overall conformation + dfg = result['dfg_conformation'] + chelix = result['chelix_conformation'] + + if dfg != 'unknown' and chelix != 'unknown': + conf_key = f"DFG{dfg}_Chelix_{chelix}" + result['overall_conformation'] = conf_key + result['conformation_description'] = self.CONFORMATIONS.get(conf_key, 'unknown') + + return result + + def assign_directory(self, input_dir: str, output_csv: Optional[str] = None) -> pd.DataFrame: + """ + Assign conformations to all PDB structures in a directory. + + Args: + input_dir: Directory containing PDB files + output_csv: Optional path to save results as CSV + + Returns: + DataFrame with conformation assignments for all structures + """ + self.logger.info(f"Starting conformation assignment for structures in {input_dir}") + + # Find all PDB files + pdb_files = self.find_pdb_files(input_dir) + + if not pdb_files: + self.logger.error("No PDB files found") + return pd.DataFrame() + + # Process each structure + results_list = [] + failed_count = 0 + + self.logger.info(f"Processing {len(pdb_files)} structures...") + + for pdb_file in tqdm(pdb_files, desc="Assigning conformations"): + result = self.assign_single_structure(str(pdb_file)) + + if result: + results_list.append(result) + else: + failed_count += 1 + # Add entry for failed structures + results_list.append({ + 'pdb_file': pdb_file.name, + 'pdb_code': pdb_file.stem, + 'dfg_conformation': 'failed', + 'chelix_conformation': 'failed', + 'overall_conformation': 'failed', + 'conformation_description': 'Analysis failed', + 'raw_output': '' + }) + + # Create DataFrame + self.results = pd.DataFrame(results_list) + + # Save to CSV if requested + if output_csv: + self.results.to_csv(output_csv, index=False) + self.logger.info(f"Results saved to {output_csv}") + + # Print summary + self.logger.info("\n" + "="*80) + self.logger.info("CONFORMATION ASSIGNMENT SUMMARY") + self.logger.info("="*80) + self.logger.info(f"Total structures: {len(pdb_files)}") + self.logger.info(f"Successfully analyzed: {len(pdb_files) - failed_count}") + self.logger.info(f"Failed: {failed_count}") + + if not self.results.empty: + self.logger.info("\nConformation distribution:") + conf_counts = self.results['overall_conformation'].value_counts() + for conf, count in conf_counts.items(): + self.logger.info(f" {conf}: {count}") + + return self.results + + def get_summary_statistics(self) -> Dict: + """ + Get summary statistics of conformation assignments. + + Returns: + Dictionary with summary statistics + """ + if self.results is None or self.results.empty: + self.logger.warning("No results available. Run assign_directory first.") + return {} + + stats = { + 'total_structures': len(self.results), + 'dfg_in': len(self.results[self.results['dfg_conformation'] == 'in']), + 'dfg_out': len(self.results[self.results['dfg_conformation'] == 'out']), + 'chelix_in': len(self.results[self.results['chelix_conformation'] == 'in']), + 'chelix_out': len(self.results[self.results['chelix_conformation'] == 'out']), + 'active_type_I': len(self.results[self.results['overall_conformation'] == 'DFGin_Chelix_in']), + 'inactive': len(self.results[self.results['overall_conformation'] == 'DFGin_Chelix_out']), + 'dfg_out_type_II': len(self.results[self.results['overall_conformation'] == 'DFGout_Chelix_in']), + 'unknown': len(self.results[self.results['overall_conformation'] == 'unknown']), + 'failed': len(self.results[self.results['overall_conformation'] == 'failed']) + } + + return stats + + +class DunbrackWorkflow: + """ + Complete workflow for Dunbrack kinase conformation assignment. + """ + + def __init__(self, input_dir: str, output_dir: str = "Results/dunbrack_assignments", + kincore_dir: str = "/home/marmatt/Documents/Kincore-standalone", + kincore_python: Optional[str] = None): + """ + Initialize the workflow. + + Args: + input_dir: Directory containing PDB structures to analyze + output_dir: Directory to save results + kincore_dir: Directory where KinCore is installed + kincore_python: Path to Python in kincore environment (auto-detected if None) + """ + self.input_dir = Path(input_dir) + self.output_dir = Path(output_dir) + self.kincore_dir = Path(kincore_dir) + + # Create output directory + self.output_dir.mkdir(parents=True, exist_ok=True) + + # Initialize assigner with kincore environment Python + self.assigner = ConformationAssigner( + str(self.kincore_dir), + log_file=str(self.output_dir / "dunbrack_assignment.log"), + kincore_python=kincore_python + ) + + self.logger = self._setup_logger() + + def _setup_logger(self) -> logging.Logger: + """Set up logging for the workflow.""" + logger = logging.getLogger("DunbrackWorkflow") + logger.setLevel(logging.INFO) + + if not logger.handlers: + handler = logging.StreamHandler() + formatter = logging.Formatter('%(levelname)s - %(message)s') + handler.setFormatter(formatter) + logger.addHandler(handler) + + return logger + + def run(self, output_csv: str = "conformation_assignments.csv") -> pd.DataFrame: + """ + Run the complete Dunbrack conformation assignment workflow. + + Args: + output_csv: Name of output CSV file + + Returns: + DataFrame with conformation assignments + """ + self.logger.info("="*80) + self.logger.info("DUNBRACK KINASE CONFORMATION ASSIGNMENT WORKFLOW") + self.logger.info("="*80) + + # Assign conformations + self.logger.info(f"\nStep 1: Assigning conformations to structures in {self.input_dir}...") + output_path = self.output_dir / output_csv + results = self.assigner.assign_directory(str(self.input_dir), str(output_path)) + + # Generate summary + self.logger.info("\nStep 2: Generating summary statistics...") + stats = self.assigner.get_summary_statistics() + + if stats: + self.logger.info("\n" + "="*80) + self.logger.info("SUMMARY STATISTICS") + self.logger.info("="*80) + for key, value in stats.items(): + percentage = (value / stats['total_structures'] * 100) if stats['total_structures'] > 0 else 0 + self.logger.info(f"{key:.<40} {value:>5} ({percentage:.1f}%)") + + self.logger.info("\n" + "="*80) + self.logger.info("WORKFLOW COMPLETE") + self.logger.info("="*80) + self.logger.info(f"Results saved to: {output_path}") + + return results + + # ------------------------------------------------------------------ + # Plotting / post-processing helpers (to keep notebooks concise) + # ------------------------------------------------------------------ + @staticmethod + def extract_dunbrack_state(raw_output: str) -> str: + """ + Extract the Dihedral_label (Dunbrack state) from KinCore raw output. + """ + if pd.isna(raw_output) or 'not a protein kinase' in str(raw_output): + return 'unknown' + + # Look for patterns like BLBminus, BLAplus, BLBplus, BBAminus, etc. + match = re.search( + r'\b(BL[AB][mp][il][nu][us]s?|BB[AB][mp][il][nu][us]s?|AB[AB][mp][il][nu][us]s?)\b', + str(raw_output), + re.IGNORECASE, + ) + if match: + return match.group(1) + + # Fallback: "Dihedral_label " + match = re.search(r'Dihedral_label\s+(\S+)', str(raw_output)) + if match: + return match.group(1) + + return 'unknown' + + @staticmethod + def classify_activation(conformation_description: str) -> str: + """ + Map KinCore conformation_description to a simple activation label. + """ + if pd.isna(conformation_description) or conformation_description == 'unknown': + return 'Unknown' + desc = str(conformation_description) + if 'Active' in desc: + return 'Active' + if 'inactive' in desc.lower(): + return 'Inactive' + return 'Unknown' + + @classmethod + def load_and_annotate_assignments(cls, assignments_csv: str) -> pd.DataFrame: + """ + Load KinCore assignment CSV and add: + - dunbrack_state (parsed from raw_output) + - activation_state (parsed from conformation_description) + """ + df = pd.read_csv(assignments_csv) + if 'raw_output' in df.columns: + df['dunbrack_state'] = df['raw_output'].apply(cls.extract_dunbrack_state) + else: + df['dunbrack_state'] = 'unknown' + + if 'conformation_description' in df.columns: + df['activation_state'] = df['conformation_description'].apply(cls.classify_activation) + else: + df['activation_state'] = 'Unknown' + + return df + + @classmethod + def plot_conformation_distribution( + cls, + assignments_csv: str = "Results/dunbrack_assignments/kinase_conformation_assignments.csv", + output_png: str = "Results/dunbrack_assignments/conformation_distribution.png", + show: bool = True, + print_dunbrack_summary: bool = True, + ) -> Dict[str, int]: + """ + Reproduce the multi-panel distribution plot used in the notebook, and save it. + + Returns: + dict: dunbrack_state -> count + """ + results = cls.load_and_annotate_assignments(assignments_csv) + + # Create figure with subplots (2x3 layout) + fig, axes = plt.subplots(2, 3, figsize=(18, 10)) + axes = axes.flatten() + + # Plot 1: Overall conformation distribution + conf_counts = results['overall_conformation'].value_counts() if 'overall_conformation' in results.columns else pd.Series(dtype=int) + axes[0].bar(range(len(conf_counts)), conf_counts.values, color='steelblue') + axes[0].set_xticks(range(len(conf_counts))) + axes[0].set_xticklabels(conf_counts.index, rotation=45, ha='right') + axes[0].set_ylabel('Count') + axes[0].set_title('Overall Conformation Distribution') + axes[0].grid(axis='y', alpha=0.3) + + # Plot 2: DFG motif distribution + dfg_counts = results['dfg_conformation'].value_counts() if 'dfg_conformation' in results.columns else pd.Series(dtype=int) + colors = ['#2ecc71' if x == 'in' else '#e74c3c' if x == 'out' else '#95a5a6' for x in dfg_counts.index] + axes[1].bar(range(len(dfg_counts)), dfg_counts.values, color=colors) + axes[1].set_xticks(range(len(dfg_counts))) + axes[1].set_xticklabels(dfg_counts.index, rotation=45, ha='right') + axes[1].set_ylabel('Count') + axes[1].set_title('DFG Motif Conformation') + axes[1].grid(axis='y', alpha=0.3) + + # Plot 3: C-helix distribution + chelix_counts = results['chelix_conformation'].value_counts() if 'chelix_conformation' in results.columns else pd.Series(dtype=int) + colors = ['#3498db' if x == 'in' else '#f39c12' if x == 'out' else '#95a5a6' for x in chelix_counts.index] + axes[2].bar(range(len(chelix_counts)), chelix_counts.values, color=colors) + axes[2].set_xticks(range(len(chelix_counts))) + axes[2].set_xticklabels(chelix_counts.index, rotation=45, ha='right') + axes[2].set_ylabel('Count') + axes[2].set_title('C-helix Conformation') + axes[2].grid(axis='y', alpha=0.3) + + # Plot 4: Dunbrack States Distribution (BLBplus, BLAminus, etc.) + dunbrack_counts = results['dunbrack_state'].value_counts() + dunbrack_colors = { + 'BLAminus': '#2ecc71', # Green - active-like + 'BLAplus': '#27ae60', # Dark green + 'BLBminus': '#3498db', # Blue + 'BLBplus': '#2980b9', # Dark blue + 'BBAminus': '#e74c3c', # Red - inactive-like + 'BBAplus': '#c0392b', # Dark red + 'ABAminus': '#9b59b6', # Purple + 'unknown': '#95a5a6' # Gray + } + colors = [dunbrack_colors.get(x, '#7f8c8d') for x in dunbrack_counts.index] + axes[3].bar(range(len(dunbrack_counts)), dunbrack_counts.values, color=colors, edgecolor='black', linewidth=0.5) + axes[3].set_xticks(range(len(dunbrack_counts))) + axes[3].set_xticklabels(dunbrack_counts.index, rotation=45, ha='right', fontsize=10) + axes[3].set_ylabel('Count') + axes[3].set_title('Dunbrack States Distribution\n(Dihedral Label)') + axes[3].grid(axis='y', alpha=0.3) + for i, (count, label) in enumerate(zip(dunbrack_counts.values, dunbrack_counts.index)): + axes[3].text(i, count + 1, str(count), ha='center', va='bottom', fontsize=9, fontweight='bold') + + # Plot 5: Active/Inactive/Unknown Distribution + activation_counts = results['activation_state'].value_counts() + order = ['Active', 'Inactive', 'Unknown'] + activation_counts = activation_counts.reindex([x for x in order if x in activation_counts.index]) + activation_colors = {'Active': '#2ecc71', 'Inactive': '#e74c3c', 'Unknown': '#95a5a6'} + colors = [activation_colors.get(x, '#7f8c8d') for x in activation_counts.index] + bars = axes[4].bar(range(len(activation_counts)), activation_counts.values, color=colors, edgecolor='black', linewidth=1) + axes[4].set_xticks(range(len(activation_counts))) + axes[4].set_xticklabels(activation_counts.index, rotation=0, fontsize=11) + axes[4].set_ylabel('Count') + axes[4].set_title('Activation State Distribution') + axes[4].grid(axis='y', alpha=0.3) + for bar, count in zip(bars, activation_counts.values): + pct = count / len(results) * 100 if len(results) else 0.0 + axes[4].text( + bar.get_x() + bar.get_width()/2, + bar.get_height() + 2, + f'{count}\n({pct:.1f}%)', + ha='center', + va='bottom', + fontsize=10, + fontweight='bold', + ) + + # Hide the 6th subplot (empty) + axes[5].axis('off') + + plt.tight_layout() + os.makedirs(os.path.dirname(output_png), exist_ok=True) + plt.savefig(output_png, dpi=300, bbox_inches='tight') + if show: + plt.show() + else: + plt.close(fig) + + if print_dunbrack_summary: + print("\n=== Dunbrack States Summary ===") + for state, count in dunbrack_counts.items(): + pct = count / len(results) * 100 if len(results) else 0.0 + print(f" {state}: {count} ({pct:.1f}%)") + print(f"\nVisualization saved to: {output_png}") + + return dunbrack_counts.to_dict() + + +# Convenience function for quick usage +def assign_conformations(input_dir: str, output_dir: str = "Results/dunbrack_assignments") -> pd.DataFrame: + """ + Convenience function to run the complete Dunbrack conformation assignment workflow. + + Args: + input_dir: Directory containing PDB structures to analyze + output_dir: Directory to save results + + Returns: + DataFrame with conformation assignments + """ + workflow = DunbrackWorkflow(input_dir, output_dir) + return workflow.run() + + +if __name__ == "__main__": + # Example usage + import argparse + + parser = argparse.ArgumentParser(description='Assign kinase conformations using KinCore') + parser.add_argument('input_dir', help='Directory containing PDB files') + parser.add_argument('--output-dir', default='Results/dunbrack_assignments', + help='Output directory for results') + parser.add_argument('--kincore-dir', default='/home/marmatt/Documents/Kincore-standalone', + help='Directory where KinCore is installed') + + args = parser.parse_args() + + workflow = DunbrackWorkflow(args.input_dir, args.output_dir, args.kincore_dir) + results = workflow.run() + + print(f"\nProcessed {len(results)} structures") + diff --git a/README.md b/README.md index ee30c80..5736402 100644 --- a/README.md +++ b/README.md @@ -1,2 +1,2 @@ # BRAF -Dimensionality reduction of structural features of BRAF kinases +Exploiting the wealth of experimental structural data on kinases to determine conformational changes associated with activation loop conformations. diff --git a/Workflow.ipynb b/Workflow.ipynb new file mode 100644 index 0000000..6357cfb --- /dev/null +++ b/Workflow.ipynb @@ -0,0 +1,2238 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "10169af4", + "metadata": {}, + "source": [ + "# Introduction\n", + "We present a workflow to discover protein conformational features associated with loop rearrangments. The purpose of this notebook is to describe the necessary steps adopted in our study. Implementations of the described steps are included as `.py` files." + ] + }, + { + "cell_type": "markdown", + "id": "ee469ade", + "metadata": {}, + "source": [ + "This notebook is divided in the following sections: \n", + "1. Dataset creation\n", + " 1. The data\n", + " 2. Data download\n", + " 3. Kinase taxonomy\n", + "2. Dataset curation\n", + " 1. Extracting protein chains\n", + " 2. Filtering for activation loop\n", + " 3. Conformational classification\n", + " 4. Structural conservation\n", + " 5. Reconstructing small loop segments\n", + " 6. Coarse-graining activation loops\n", + "3. Dimensionality reduction\n", + " 1. Low-dimensional representation\n", + " 2. Clustering\n", + " 3. Analysis\n", + "4. Feature definition\n", + " 1. Feature matrix\n", + "5. Feature selection\n", + "\n", + "6. Feature classification" + ] + }, + { + "cell_type": "markdown", + "id": "a2a69178", + "metadata": {}, + "source": [ + "![State of the workflow](fullPipelineSchematic.png)" + ] + }, + { + "cell_type": "markdown", + "id": "c4c73ca9", + "metadata": {}, + "source": [ + "To get started, let's load some packages!" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "961898db", + "metadata": {}, + "outputs": [], + "source": [ + "# File and system operations\n", + "import os\n", + "import sys\n", + "import subprocess\n", + "from glob import glob\n", + "import pickle\n", + "\n", + "# Data processing\n", + "import pandas as pd\n", + "import numpy as np\n", + "import mdtraj as md\n", + "\n", + "# Network and parallel processing\n", + "import requests\n", + "import time\n", + "import multiprocessing\n", + "import concurrent.futures\n", + "\n", + "# Plotting\n", + "import matplotlib.pyplot as plt\n", + "import seaborn as sns" + ] + }, + { + "cell_type": "markdown", + "id": "230f28d9", + "metadata": {}, + "source": [ + "# 1. Dataset creation\n", + "In this section we will parse the Protein Data Bank (PDB) for kinase structures and download them into a dataset." + ] + }, + { + "cell_type": "markdown", + "id": "28396176", + "metadata": {}, + "source": [ + "## 1.1 The data\n", + "Our approach involves searching for protein homologs to the reference sequence: a BRAF kinase (PDB code: 6UAN)." + ] + }, + { + "cell_type": "markdown", + "id": "95a3f140", + "metadata": {}, + "source": [ + "BRAF is a key part of the MAPK/ERK pathway. This pathway relays signals from outside the cell, like growth factors binding to receptor tyrosine kinases, to control cell growth, division, survival, and differentiation." + ] + }, + { + "cell_type": "markdown", + "id": "0e39c746", + "metadata": {}, + "source": [ + "The active site sits in a cleft between the small N‑terminal lobe and larger C‑terminal lobe of the kinase domain. \n", + "ATP binds in a pocket on the N‑lobe side of the kinase domain, at the P-binding loop. \n", + "The protein substrate, mainly MEK kinase, contacts a broad surface on the C‑lobe of BRAF. \n", + "Activation loop and αC helix interact with residues in the binding site, regulating activation. " + ] + }, + { + "cell_type": "markdown", + "id": "6bdef5df", + "metadata": {}, + "source": [ + "![State of the workflow](BRAFSlide1.png)" + ] + }, + { + "cell_type": "markdown", + "id": "d1b125c3", + "metadata": {}, + "source": [ + "When creating our dataset, we take as structural reference the BRAF structure since we are familiar with its typical regulatory role during phosphorilation. We query the InterPro database online at https://www.ebi.ac.uk/interpro/ to find structures in the PDB that match the protein kinase-like domain family. InterPro is a database that classifies protein sequences into families and predicts the presence of domains and important sites." + ] + }, + { + "cell_type": "markdown", + "id": "50023e87", + "metadata": {}, + "source": [ + "Our query input is the BRAF sequence and we filter for structures that are part of the \"Protein kinase-like domain superfamily\" (IPR011009) and that are included in the PDB." + ] + }, + { + "cell_type": "markdown", + "id": "1d831738", + "metadata": {}, + "source": [ + "## 1.2 Data download\n", + "Here we download the structures output from the InterPro query." + ] + }, + { + "cell_type": "markdown", + "id": "7f677ed4", + "metadata": {}, + "source": [ + "Let's start by writing all PDB codes to a list." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "6a6da995", + "metadata": {}, + "outputs": [], + "source": [ + "structure_path = 'structure-matching-IPR011009.tsv'\n", + "pdb_data = pd.read_csv(structure_path, sep = \"\\t\", header=0, engine='python')\n", + "pdb_data['Accession'] = pdb_data['Accession'].str.upper()\n", + "pdb_ids = pdb_data['Accession'].tolist()" + ] + }, + { + "cell_type": "markdown", + "id": "460578d6", + "metadata": {}, + "source": [ + "We have written a class for multi-threaded PDB download: `PDBDownloader()`. It uses up to 2 CPU cores. We therefore download the PDB structures listed above." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4f1cab52-ff65-44a1-93f0-0cb077ab7755", + "metadata": {}, + "outputs": [], + "source": [ + "from utilities import PDBDownloader\n", + "\n", + "downloader = PDBDownloader()\n", + "downloader.parallel_download(pdb_ids, \"Results/InterProPDBs\") " + ] + }, + { + "cell_type": "markdown", + "id": "04ef274f", + "metadata": {}, + "source": [ + "We can now check how many structures from the InterPro query were actually downloaded." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "eeccb38a", + "metadata": {}, + "outputs": [], + "source": [ + "folder_path = \"Results/InterProPDBs\"\n", + "file_names = [os.path.splitext(f)[0] for f in os.listdir(folder_path) if os.path.isfile(os.path.join(folder_path, f))]\n", + "pdb_raw = pd.DataFrame({\"PDBs\": file_names})\n", + "\n", + "pdb_data['Downloaded'] = pdb_data['Accession'].str.upper().isin(pdb_raw['PDBs']).map({True: True, False: False})\n", + "\n", + "counts = pdb_data['Downloaded'].value_counts().to_dict()\n", + "print(f\"Downloaded: {counts[True]}, Failed: {counts[False]}\")" + ] + }, + { + "cell_type": "markdown", + "id": "107316df", + "metadata": {}, + "source": [ + "We can save the names of failed PDB downloads for future reference." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "150fa949", + "metadata": {}, + "outputs": [], + "source": [ + "fail_list = pdb_data[pdb_data['Downloaded']==False]\n", + "fail_list.to_csv('fail_list.csv')" + ] + }, + { + "cell_type": "markdown", + "id": "fa67c72b", + "metadata": {}, + "source": [ + "## 1.3 Kinase taxonomy\n", + "We seek to annotate our dataset with kinase family, species, and class information.\n" + ] + }, + { + "cell_type": "markdown", + "id": "e046b24d", + "metadata": {}, + "source": [ + "We have written a class `KinaseGroupLabeller()` to extract metadata from UniProt in order to investigate what kinase families and which species are represented in our dataset." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7ad50a38", + "metadata": {}, + "outputs": [], + "source": [ + "from kinaseGroupLabelling import KinaseGroupLabeller\n", + "\n", + "lab = KinaseGroupLabeller()\n", + "annot = lab.run() # Auto-discovers PDBs from Results/InterProPDBs\n", + "display(annot.head())" + ] + }, + { + "cell_type": "markdown", + "id": "7d1cab8e", + "metadata": {}, + "source": [ + "We now use the plotting method `plot_distribution_bars()` to visualise the parsed metadata as histograms." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8dc1a3f9", + "metadata": {}, + "outputs": [], + "source": [ + "# Create distribution plots for kinase families, species, and classes\n", + "# Using horizontal bar charts for readable labels\n", + "fig_family = lab.plot_distribution_bars(annot, 'family', top_n=10)\n", + "fig_species = lab.plot_distribution_bars(annot, 'species', top_n=15)\n", + "fig_class = lab.plot_distribution_bars(annot, 'kinase_class')\n" + ] + }, + { + "cell_type": "markdown", + "id": "e6403146", + "metadata": {}, + "source": [ + "Our dataset includes only Kinase-like structures as expected." + ] + }, + { + "cell_type": "markdown", + "id": "bb28e737", + "metadata": {}, + "source": [ + "# 2. Dataset curation\n", + "In this section we will curate our kinase dataset for input into conformational analysis." + ] + }, + { + "cell_type": "markdown", + "id": "7e61d85f", + "metadata": {}, + "source": [ + "## 2.1 Extracting protein chains\n", + "Here we extract only the protein chains containing a kinase domain from our database of downloaded PDB structures." + ] + }, + { + "cell_type": "markdown", + "id": "952b9660", + "metadata": {}, + "source": [ + "We utilise the class `PDBChainExtractor()` to write to PDB files the coordinates of chains indicated by InterPro query output. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d45e1de9", + "metadata": {}, + "outputs": [], + "source": [ + "from pdb_chain_extractor import PDBChainExtractor\n", + "\n", + "# Create an instance of the class\n", + "chain_extractor = PDBChainExtractor()\n", + "\n", + "# Now call the method on the instance\n", + "chain_extractor.extract_chains_parallel(pdb_data, 'Results/activation_segments/unaligned/', None)" + ] + }, + { + "cell_type": "markdown", + "id": "de7cfc7a", + "metadata": {}, + "source": [ + "Let's make sure that the number of chains corresponds to at least the same amount of files downloaded." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "6ab78944", + "metadata": {}, + "outputs": [], + "source": [ + "from utilities import count_pdb_files\n", + "\n", + "pdb_directory = 'Results/activation_segments/unaligned/'\n", + "pdb_count = count_pdb_files(pdb_directory)\n", + "\n", + "print(f\"There are {pdb_count} PDB files in the directory '{pdb_directory}'.\")" + ] + }, + { + "cell_type": "markdown", + "id": "c45f4a91", + "metadata": {}, + "source": [ + "## 2.2 Filtering for activation loop\n", + "Here we exclude all kinase domains that do not have the characteristic conserved residue motifs DFG and APE that delimit the activation loop." + ] + }, + { + "cell_type": "markdown", + "id": "9c890d17", + "metadata": {}, + "source": [ + "We utilise the method `copy_filtered_pdbs()` to extract amino acid sequences from the structures in our dataset and exclude those not containing DFG and APE." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "0034042a", + "metadata": {}, + "outputs": [], + "source": [ + "# Import the necessary functions from utilities\n", + "from utilities import (copy_filtered_pdbs)\n", + "\n", + "# Copy filtered PDB files to a new directory\n", + "source_dir = 'Results/activation_segments/unaligned/'\n", + "target_dir = 'Results/activation_segments/motif_filtered/'\n", + "valid_pdbs, invalid_pdbs = copy_filtered_pdbs(source_dir, target_dir)" + ] + }, + { + "cell_type": "markdown", + "id": "da9a273f", + "metadata": {}, + "source": [ + "Let's check how many kinase domains we are left with." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "74d1c95d", + "metadata": {}, + "outputs": [], + "source": [ + "from utilities import count_pdb_files\n", + "\n", + "pdb_directory = 'Results/activation_segments/motif_filtered/'\n", + "pdb_count = count_pdb_files(pdb_directory)\n", + "\n", + "print(f\"There are {pdb_count} PDB files in the directory '{pdb_directory}'.\")" + ] + }, + { + "cell_type": "markdown", + "id": "bfdcda83", + "metadata": {}, + "source": [ + "## 2.3 Conformational classification\n", + "Here we investigate the conformational diversity of our kinase domains by applying the classification developed by the Dunbrack's group." + ] + }, + { + "cell_type": "markdown", + "id": "bbf15ee8", + "metadata": {}, + "source": [ + "We have written a class `DunbrackWorkflow()` to easily perform the conformational classification using the `KinCore` software.\n", + "\n", + "**When KinCore fails**, structures are marked with `'failed'` status. This happens when:\n", + "- KinCore cannot find the DFG or C-helix motifs\n", + "- Structure has missing residues in critical regions\n", + "- Non-standard kinase fold\n", + "- Structure quality issues" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "c8e531aa", + "metadata": {}, + "outputs": [], + "source": [ + "from DunbrackAssignment import DunbrackWorkflow\n", + "\n", + "# Initialize the workflow with your KinCore installation location\n", + "workflow = DunbrackWorkflow(\n", + " input_dir='Results/activation_segments/motif_filtered/',\n", + " output_dir='Results/dunbrack_assignments',\n", + " kincore_dir='/home/marmatt/Documents/Kincore-standalone' # Your actual KinCore installation\n", + ")\n", + "\n", + "# Run the complete conformation assignment workflow\n", + "results = workflow.run(\n", + " output_csv='kinase_conformation_assignments.csv'\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "3e14545b", + "metadata": {}, + "source": [ + "Let's now print some information about the KinCore analysis." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "282dc1ef", + "metadata": {}, + "outputs": [], + "source": [ + "# Display results\n", + "print(f\"\\n{'='*80}\")\n", + "print(\"CONFORMATION ASSIGNMENT RESULTS\")\n", + "print(f\"{'='*80}\\n\")\n", + "display(results.head(10))\n", + "\n", + "# Show conformation distribution\n", + "print(\"\\nConformation Distribution:\")\n", + "print(results['overall_conformation'].value_counts())\n", + "\n", + "# Show DFG motif distribution\n", + "print(\"\\nDFG Motif Distribution:\")\n", + "print(results['dfg_conformation'].value_counts())\n", + "\n", + "# Show C-helix distribution\n", + "print(\"\\nC-helix Distribution:\")\n", + "print(results['chelix_conformation'].value_counts())\n", + "\n", + "# Show ligand information\n", + "print(\"\\n\" + \"=\"*80)\n", + "print(\"LIGAND INFORMATION\")\n", + "print(\"=\"*80)\n", + "print(\"\\nLigand Distribution:\")\n", + "ligand_counts = results['ligand'].value_counts()\n", + "print(ligand_counts)\n", + "\n", + "print(f\"\\nTotal unique ligands: {len(ligand_counts)}\")\n", + "print(f\"Structures with ligand: {(results['ligand'] != 'No_ligand').sum()}\")\n", + "print(f\"Structures without ligand: {(results['ligand'] == 'No_ligand').sum()}\")\n", + "\n", + "# Show top 10 most common ligands (excluding No_ligand)\n", + "print(\"\\nTop 10 most common ligands (excluding apo structures):\")\n", + "top_ligands = results[results['ligand'] != 'No_ligand']['ligand'].value_counts().head(10)\n", + "for ligand, count in top_ligands.items():\n", + " print(f\" {ligand:.<20} {count:>4}\")" + ] + }, + { + "cell_type": "markdown", + "id": "30e1b73b", + "metadata": {}, + "source": [ + "Let's now visualise the metadata extracted from `KinCore`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "96022fa4", + "metadata": {}, + "outputs": [], + "source": [ + "from DunbrackAssignment import DunbrackWorkflow\n", + "\n", + "# Generate the multi-panel Dunbrack distribution plot (logic lives in the class now)\n", + "_ = DunbrackWorkflow.plot_conformation_distribution(\n", + " assignments_csv=\"Results/dunbrack_assignments/kinase_conformation_assignments.csv\",\n", + " output_png=\"Results/dunbrack_assignments/conformation_distribution.png\",\n", + " show=True,\n", + " print_dunbrack_summary=True,\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "c7e180be", + "metadata": {}, + "source": [ + "## 2.4 Structural conservation\n", + "Here we will be investigating which residues of our reference BRAF kinase are structurally conserved across the collected dataset." + ] + }, + { + "cell_type": "markdown", + "id": "2eaae2a6", + "metadata": {}, + "source": [ + "We choose to assess structure conservation using a novel multiple structure alignment algorithm: FoldMason. It uses the structural alphabet from Foldseek to represent 3D structures as sequences, enabling fast comparison between large structure sets. We have written the class `AlignmentFoldMason()` for this purpose." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "e7501505", + "metadata": {}, + "outputs": [], + "source": [ + "from align_FoldMason import AlignmentFoldMason\n", + "\n", + "# Initialize\n", + "aligner = AlignmentFoldMason(log_file=\"multiple_alignment_foldmason.log\")\n", + "\n", + "# Single multi-structure FoldMason run (optionally anchors with the template first)\n", + "aligner.process_foldmason_alignment_multi(\n", + " pdb_path=\"Results/activation_segments/motif_filtered/\",\n", + " target_dir=\"Results/activation_segments/multi_aligned_foldmason/\",\n", + " template_pdb=\"6UAN_chainD.pdb\", # omit if you don't want to include a template\n", + " out_name=\"msa\", # output prefix\n", + " report_mode=1 # 0: no report, 1: HTML report\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "23837c15", + "metadata": {}, + "source": [ + "Let's check that the number of structurally aligned files corresponds to the same number of files filtered for activation segment in the previous subsection." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "afaab970", + "metadata": {}, + "outputs": [], + "source": [ + "from utilities import count_pdb_files\n", + "\n", + "pdb_directory = 'Results/activation_segments/multi_aligned_foldmason/'\n", + "pdb_count = count_pdb_files(pdb_directory, recursive=True)\n", + "\n", + "print(f\"There are {pdb_count} PDB files in the directory '{pdb_directory}'.\") " + ] + }, + { + "cell_type": "markdown", + "id": "f54ab771", + "metadata": {}, + "source": [ + "We will be showing structure conservation with respect to the BRAF reference sequence. We have written the `analyse_alignment()` class to load the multi-structure alignment, calculate conservation at each BRAF residue position and select residues that fall within a certain conservation threshold (70%). We visualise this analysis as a histogram.\n", + "\n", + "**This class creates the `conservation` variable** that is used later in the feature selection workflow." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "36c4efc7", + "metadata": {}, + "outputs": [], + "source": [ + "from analyse_alignment_foldmason import analyse_alignment\n", + "from utilities import braf_res\n", + "\n", + "# Load multi-structure alignment\n", + "analyser = analyse_alignment()\n", + "multi_data = analyser.load_multi_alignment(\n", + " \"Results/activation_segments/multi_aligned_foldmason/msa_3di.fa\",\n", + " reference_name=\"6UAN_chainD\" # Specify the template structure as reference\n", + ")\n", + "\n", + "# Get residue names from reference structure (format: \"ALA-123\")\n", + "reference_residues = braf_res()\n", + "\n", + "# Visualize conservation with residue labels on x-axis\n", + "# Labels show: \"ALA449 (0)\" format (3-letter code + PDB number + 0-based index)\n", + "conservation, highly_conserved = analyser.visualize_residue_conservation(\n", + " filtered_alignments=multi_data['structures'],\n", + " reference_residues=reference_residues, # Pass residue names for x-axis labels\n", + " output_file=\"Results/multi_alignment_foldMason_conservation.png\",\n", + " show_plot=True\n", + ")\n", + "\n", + "print(f\"Analyzed {len(multi_data['structures'])} structures (total: {multi_data['n_structures']})\")\n", + "\n", + "# Identify residues with conservation > 70%\n", + "conservation_threshold = 0.70\n", + "conserved_70_indices = np.where(conservation >= conservation_threshold)[0]\n", + "\n", + "print(f\"\\n=== Residues with ≥{conservation_threshold*100:.0f}% Conservation ===\")\n", + "print(f\"Total conserved residues: {len(conserved_70_indices)}\")\n", + "print(f\"\\nPositions and residues:\")\n", + "for idx in conserved_70_indices:\n", + " if idx < len(reference_residues):\n", + " print(f\" Position {idx:3d}: {reference_residues[idx]:>10s} - {conservation[idx]*100:.1f}% conserved\")\n", + " else:\n", + " print(f\" Position {idx:3d}: (no reference) - {conservation[idx]*100:.1f}% conserved\")\n", + "\n", + "# Save to file\n", + "conserved_df = pd.DataFrame({\n", + " 'position': conserved_70_indices,\n", + " 'residue': [reference_residues[i] if i < len(reference_residues) else 'N/A' for i in conserved_70_indices],\n", + " 'conservation': [conservation[i] for i in conserved_70_indices]\n", + "})\n", + "conserved_df.to_csv('Results/conserved_residues_70percent.csv', index=False)\n", + "print(f\"\\nSaved conserved residues to: Results/conserved_residues_70percent.csv\")" + ] + }, + { + "cell_type": "markdown", + "id": "df090051", + "metadata": {}, + "source": [ + "In order to assess the validity of our approach we can visualise how FoldMason aligns sequences by running the method `visualise_sequence_alignment()`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "bb6dd203", + "metadata": {}, + "outputs": [], + "source": [ + "from analyse_alignment_foldmason import visualise_sequence_alignment\n", + "\n", + "# Create visualizer instance\n", + "visualizer = visualise_sequence_alignment()\n", + "\n", + "# Generate HTML for 3Di alignment\n", + "di_stats = visualizer.generate_multi_alignment_html(\n", + " alignment_file=\"Results/activation_segments/multi_aligned_foldmason/msa_3di.fa\",\n", + " output_file=\"Results/multi_alignment_3di.html\",\n", + " reference_name=\"6UAN_chainD\"\n", + ")\n", + "\n", + "print(f\"3Di alignment: {di_stats}\")" + ] + }, + { + "cell_type": "markdown", + "id": "07853425", + "metadata": {}, + "source": [ + "## 2.5 Reconstructing small loop segments\n", + "Here we will be using homology modelling to reconstruct small missing residue regions within the activation loop." + ] + }, + { + "cell_type": "markdown", + "id": "84ceaccc", + "metadata": {}, + "source": [ + "Many crystal structures exhibit missing residues in the activation loop since X-ray crystallography is not a useful technique to resolve disordered regions. We have written the class `ProteinReconstructor()` that extracts the full sequence from the original PDB file of each kinase domain, checks which structures require a reconstruction of less than 4 consecutive missing residues in the activation loop and utilises MODELLER to fill in missing residues with reasonable conformations." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "e1a323b9", + "metadata": {}, + "outputs": [], + "source": [ + "from reconstruct import ProteinReconstructor\n", + "\n", + "# Configuration\n", + "input_dir = \"Results/activation_segments/aligned_mda\"\n", + "full_pdb_dir = \"Results/InterProPDBs\"\n", + "output_dir = \"Results/activation_segments/reconstructedModeller\"\n", + "max_gap_length = 4\n", + " \n", + "# Create and run the reconstructor\n", + "reconstructor = ProteinReconstructor(\n", + " input_dir=input_dir,\n", + " full_pdb_dir=full_pdb_dir,\n", + " output_dir=output_dir,\n", + " max_gap_length=max_gap_length\n", + ")\n", + " \n", + "reconstructor.run_modeller_pipeline()" + ] + }, + { + "cell_type": "markdown", + "id": "9e4a61d5", + "metadata": {}, + "source": [ + "We should now check how many reconstructed structures we are left with." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "dc2dd0ff", + "metadata": {}, + "outputs": [], + "source": [ + "from utilities import count_pdb_files\n", + "\n", + "pdb_directory = 'Results/activation_segments/reconstructedModeller/'\n", + "pdb_count = count_pdb_files(pdb_directory)\n", + "\n", + "print(f\"There are {pdb_count} PDB files in the directory '{pdb_directory}'.\")" + ] + }, + { + "cell_type": "markdown", + "id": "fbff12ed", + "metadata": {}, + "source": [ + "## 2.6 Coarse-graining activation loops\n", + "Here we present a method to coarse-grain activation loops and represent them with an equal number of coordinates independently from the length of the loop. " + ] + }, + { + "cell_type": "markdown", + "id": "80cbcc20", + "metadata": {}, + "source": [ + "We first utilise the class `CAStripper()` in order to save to a new folder only the coordinates of the Cα atoms of each activation loop." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5debcbf4", + "metadata": {}, + "outputs": [], + "source": [ + "from ca_stripper import CAStripper\n", + "stripper = CAStripper(motifs=['DFG', 'APE'])\n", + "\n", + "# Process a directory\n", + "output_dir = stripper.strip_to_ca(\n", + " input_dir=\"Results/activation_segments/reconstructedModeller/\", \n", + " output_dir=\"Results/activation_segments/CA_segments/\"\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "af81418b", + "metadata": {}, + "source": [ + "Let's make sure that the number of structures being processed has not decreased." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7a474eba", + "metadata": {}, + "outputs": [], + "source": [ + "from utilities import count_pdb_files\n", + "\n", + "pdb_directory = 'Results/activation_segments/CA_segments/'\n", + "pdb_count = count_pdb_files(pdb_directory)\n", + "\n", + "print(f\"There are {pdb_count} PDB files in the directory '{pdb_directory}'.\")" + ] + }, + { + "cell_type": "markdown", + "id": "d3e8b983", + "metadata": {}, + "source": [ + "In the next two filtering steps we will be using the `OutlierStripper()` class in order to retain a dataset of well-aligned and similarly-sized loop structures." + ] + }, + { + "cell_type": "markdown", + "id": "27be5a1f", + "metadata": {}, + "source": [ + "We are first going to apply Tukey's method to exclude activation loop structures characterised by a number of Cα atoms that lies outside the interquartile range of the distribution." + ] + }, + { + "cell_type": "markdown", + "id": "e995ee08", + "metadata": {}, + "source": [ + "At this point it would be useful to filter out loops whose extremities are not structurally aligned to the extremities of the reference BRAF structure. This is to minimise the impact of the lack of roto-translational invariance on the dimensionality reduction performed later. In order to accomplish this, we will be looking at the RMSD between the extremities of each structure and the ones of the reference." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "839754c4", + "metadata": {}, + "outputs": [], + "source": [ + "from ca_stripper import OutlierStripper\n", + "\n", + "# Load your reference structure\n", + "ref_traj = md.load(\"6UAN_chainD.pdb\")\n", + "ca_indices = ref_traj.topology.select(\"name CA\")\n", + "\n", + "# Initialize OutlierStripper with reference PDB for distance filtering\n", + "distance_outlier_detector = OutlierStripper(\n", + " k_factor=1.5,\n", + " reference_pdb=\"6UAN_chainD.pdb\",\n", + " ref_first_resid=144, # First residue ID\n", + " ref_last_resid=173 # Last residue ID\n", + ")\n", + "\n", + "# Analyze with both CA count AND distance filtering\n", + "final_results = distance_outlier_detector.analyze(\n", + " ca_segments_dir=\"Results/activation_segments/CA_segments/\",\n", + " create_plots=True, # This creates histograms AND violin plots\n", + " distance_cutoff=5.0,\n", + " apply_distance_filter=True,\n", + " clean_dir_name=\"CA_segments_final_cleaned\"\n", + ")\n", + "\n", + "print(f\"Final cleaned structures saved to: {final_results['clean_dir']}\")" + ] + }, + { + "cell_type": "markdown", + "id": "1bfe3aed", + "metadata": {}, + "source": [ + "Let's again make sure the number of files retained after this filtering step is right." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "f09a693e", + "metadata": {}, + "outputs": [], + "source": [ + "from utilities import count_pdb_files\n", + "\n", + "pdb_directory = 'Results/activation_segments/CA_segments/CA_segments_final_cleaned'\n", + "pdb_count = count_pdb_files(pdb_directory)\n", + "\n", + "print(f\"There are {pdb_count} PDB files in the directory '{pdb_directory}'.\")" + ] + }, + { + "cell_type": "markdown", + "id": "13521b5e", + "metadata": {}, + "source": [ + "### 2.5.2 Cα interpolation" + ] + }, + { + "cell_type": "markdown", + "id": "0a17f312", + "metadata": {}, + "source": [ + "We now focus on preparing the input to the dimensionality reduction algorithms chosen. The issue we have at present is that we are dealing with heterogeneity in the number of atoms of each input. " + ] + }, + { + "cell_type": "markdown", + "id": "18c63e54", + "metadata": {}, + "source": [ + "We utilise the class `Fitting()` to obtain a uniform representation of our dataset by fitting cubic splines to the carbon alphas of our structures and then sampling the path obtained an equal amount of times corresponding to the median of the histogram shown above." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7734eee3", + "metadata": {}, + "outputs": [], + "source": [ + "from fitting_class import Fitting\n", + "\n", + "# Process all PDB files in a directory\n", + "input_directory = \"Results/activation_segments/CA_segments/CA_segments_final_cleaned/\" # PROBLEM it should be Results/activation_segments/CA_segments/CA_segments_final_cleaned/ \n", + "output_directory = 'Results/activation_segments/fitted'\n", + "\n", + "# Initialise\n", + "fitter = Fitting()\n", + "\n", + "# This will fit all structures and create comparison plots\n", + "fitter.process_directory(\n", + " input_dir=input_directory,\n", + " output_dir=output_directory,\n", + " create_plots=True, # Set to False if you don't want plots\n", + " plot_dir='Results/activation_segments/plots' # Optional: specify plot directory\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "670258d9", + "metadata": {}, + "source": [ + "# 3. Dimensionality reduction\n", + "In this section we will apply dimensionality reduction to our coarse-grained representation of selected activation loops." + ] + }, + { + "cell_type": "markdown", + "id": "cb0251bd", + "metadata": {}, + "source": [ + "## 3.1 Principal component analysis (PCA)\n", + "We are now going to perform Principal Component Analysis (PCA) in order to reduce the dimensionality of our coarse-grained dataset." + ] + }, + { + "cell_type": "markdown", + "id": "a69c6e79", + "metadata": {}, + "source": [ + "We have written the class `PCAWorkflow()` in order to apply PCA to our activation loop dataset." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5ffabeae", + "metadata": {}, + "outputs": [], + "source": [ + "from pca_analysis import PCAWorkflow\n", + "\n", + "workflow = PCAWorkflow(n_components=8, n_clusters=2)\n", + "results = workflow.run_full_analysis(\n", + " structures_path=\"Results/activation_segments/fitted/\",\n", + " output_prefix=\"my_analysis\"\n", + ")\n", + "\n", + "# Access results\n", + "print(f\"Structures: {len(results['structure_names'])}\")\n", + "print(f\"PC1: {results['explained_variance'][0]:.1f}% variance\")" + ] + }, + { + "cell_type": "markdown", + "id": "b9113784", + "metadata": {}, + "source": [ + "We now use the class `ClusterAnalyzer()` in order to visualise how our dataset projects along the first two principal components. We cluster in this reduced space and obtain two labels for two clusters of projected conformations. We also visualise how active and inactive labels from KinCore project in PC space." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "b811facd", + "metadata": {}, + "outputs": [], + "source": [ + "from pca_analysis import ClusterAnalyzer\n", + "\n", + "cluster_analyzer = ClusterAnalyzer(n_clusters=2)\n", + "\n", + "_ = cluster_analyzer.plot_pca_cluster_and_activation(\n", + " results,\n", + " kincore_file=\"Results/dunbrack_assignments/kinase_conformation_assignments.csv\",\n", + " cluster_plot_path=\"pca_clustering_labels.png\",\n", + " activation_plot_path=\"pca_activation_states.png\",\n", + " show=True,\n", + ")\n" + ] + }, + { + "cell_type": "markdown", + "id": "e896c46f", + "metadata": {}, + "source": [ + "## 3.2 Convolutional autoencoder\n", + "We are now going to train a small Convolutional Autoencoder (CNN) in order to reduce the dimensionality of our coarse-grained dataset." + ] + }, + { + "cell_type": "markdown", + "id": "5827af99", + "metadata": {}, + "source": [ + "We will be exploiting the framework named `molearn` for training a CNN on activation loop coarse-grained conformations. To facilitate running all the steps required by this package for training, we have written the class `AutoencoderWorkflow()`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "0a70659b", + "metadata": {}, + "outputs": [], + "source": [ + "from autoencoder_workflow import AutoencoderWorkflow\n", + "\n", + "# Create workflow\n", + "workflow = AutoencoderWorkflow(\n", + " folder_name='Results/activation_segments/fitted',\n", + " output_base_dir='Results/run_trial_BRAFActivationLoop_postalign_checkpoint0',\n", + " manual_seed=25,\n", + " batch_size=8\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "2a45bff6", + "metadata": {}, + "source": [ + "Let's prepare the data for input into training and let's train our model for 32 consecutive epochs with early stopping." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "3dde13af", + "metadata": {}, + "outputs": [], + "source": [ + "workflow.prepare_data(atom_selection=['CA'])\n", + "workflow.train(max_epochs=32, patience=32)" + ] + }, + { + "cell_type": "markdown", + "id": "c77b67ba", + "metadata": {}, + "source": [ + "After training our Autoencoder we are going to load the trained model so that we can perform some analysis." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "3b08b720", + "metadata": {}, + "outputs": [], + "source": [ + "# Load checkpoint\n", + "workflow.load_checkpoint()" + ] + }, + { + "cell_type": "markdown", + "id": "b91ff06f", + "metadata": {}, + "source": [ + "Let's now initialise the analysis class and decode structures in order to be able to quantify the performance of the model." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "96a24376", + "metadata": {}, + "outputs": [], + "source": [ + "# Setup and run analysis\n", + "workflow.setup_analysis()\n", + "workflow.extract_dataset()\n", + "workflow.decode_structures()" + ] + }, + { + "cell_type": "markdown", + "id": "c1022d63", + "metadata": {}, + "source": [ + "Since the data gets shuffled before input into our model we are going to keep track of the shuffled indices to facilitate our analysis." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "553a6a28", + "metadata": {}, + "outputs": [], + "source": [ + "workflow.rename_files()" + ] + }, + { + "cell_type": "markdown", + "id": "c51aa29a", + "metadata": {}, + "source": [ + "We can now save the learnt latent representation for future visualisation." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "c7982b39", + "metadata": {}, + "outputs": [], + "source": [ + "workflow.calculate_errors()\n", + "workflow.scan_error_landscape()\n", + "workflow.extract_encoded_coordinates()" + ] + }, + { + "cell_type": "markdown", + "id": "1bc0d6d1", + "metadata": {}, + "source": [ + "We can also load the PCA labels obtained in the previous section in order to visualise how they project in latent space." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "ee2a5b20", + "metadata": {}, + "outputs": [], + "source": [ + "# Load PCA cluster labels \n", + "pca_labels_file = 'cluster_labels_my_analysis_hierarchical.txt'\n", + "workflow.load_external_labels(pca_labels_file)" + ] + }, + { + "cell_type": "markdown", + "id": "29d6ab07", + "metadata": {}, + "source": [ + "Finally let's visualise how both training and validation data project in latent space and what is the distribution of PCA and activation labels over the latent space." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7bdf75af", + "metadata": {}, + "outputs": [], + "source": [ + "# --- Plot 1: Latent space colored by PCA cluster labels ---\n", + "workflow.plot_latent_space(\n", + " title=\"Latent Space Projection (PCA Cluster Labels)\",\n", + " output_file='latent_space_pca_labels.png'\n", + ")\n", + "\n", + "# --- Plot 2: Latent space colored by KinCore activation state labels ---\n", + "# Load activation state labels from KinCore classification\n", + "workflow.load_kincore_labels(\n", + " kincore_file='Results/dunbrack_assignments/kinase_conformation_assignments.csv'\n", + ")\n", + "\n", + "# Plot with activation labels (pass them explicitly)\n", + "# Use red for inactive (0) and green for active (1)\n", + "workflow.plot_latent_space(\n", + " labels=(workflow.activation_labels_train, workflow.activation_labels_valid),\n", + " title=\"Latent Space Projection (Activation States)\",\n", + " output_file='latent_space_activation_states.png',\n", + " activation_colors=['red', 'green'] # [inactive, active]\n", + ")\n", + "\n", + "# Organize structures by PCA cluster labels\n", + "workflow.organize_by_clusters()" + ] + }, + { + "cell_type": "markdown", + "id": "2db435a1", + "metadata": {}, + "source": [ + "Let's now investigate whether there is a correlation between the labels assigned by Dunbrack and the ones obtained through clustering in PC space." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "bb0d13c1", + "metadata": {}, + "outputs": [], + "source": [ + "from pca_analysis import ClusterAnalyzer\n", + "\n", + "cluster_analyzer = ClusterAnalyzer(n_clusters=2)\n", + "\n", + "out = cluster_analyzer.integrate_dunbrack_with_pca_clusters(\n", + " pca_labels_file=\"cluster_labels_my_analysis_hierarchical.txt\",\n", + " dunbrack_assignments_csv=\"Results/dunbrack_assignments/kinase_conformation_assignments.csv\",\n", + " prefix_len=6,\n", + " merged_output_csv=\"Results/dunbrack_assignments/pca_dunbrack_merged.csv\",\n", + " print_tables=True,\n", + " print_percentages=True,\n", + ")\n", + "\n", + "# keep the merged dataframe available for downstream cells\n", + "merged = out[\"merged\"]\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "6606d70c", + "metadata": {}, + "outputs": [], + "source": [ + "from pca_analysis import ClusterAnalyzer\n", + "\n", + "cluster_analyzer = ClusterAnalyzer(n_clusters=2)\n", + "\n", + "out = cluster_analyzer.analyze_cluster_vs_activity_status(\n", + " merged_csv=\"Results/dunbrack_assignments/pca_dunbrack_merged.csv\",\n", + " print_tables=True,\n", + " print_percentages=True,\n", + " print_enrichment=True,\n", + " enrichment_threshold_pct=10.0,\n", + ")\n", + "\n", + "# keep commonly used objects in the notebook namespace\n", + "merged = out[\"merged\"]\n", + "merged_clean = out[\"merged_clean\"]\n", + "activity_crosstab = out[\"activity_crosstab\"]\n" + ] + }, + { + "cell_type": "markdown", + "id": "f4b10175", + "metadata": {}, + "source": [ + "It can be useful to visualise if there is a correlation with a confusion matrix." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "f69fb8dd", + "metadata": {}, + "outputs": [], + "source": [ + "from pca_analysis import ClusterAnalyzer\n", + "\n", + "cluster_analyzer = ClusterAnalyzer(n_clusters=2)\n", + "\n", + "out = cluster_analyzer.plot_cluster_vs_activation_state_heatmap(\n", + " merged_csv=\"Results/dunbrack_assignments/pca_dunbrack_merged.csv\",\n", + " output_png=\"Results/dunbrack_assignments/pca_activation_correlation_plot.png\",\n", + " show=True,\n", + ")\n", + "\n", + "# keep commonly used objects in the notebook namespace\n", + "merged = out[\"merged\"]\n", + "merged_clean = out[\"merged_clean\"]\n", + "activation_crosstab = out[\"activation_crosstab\"]\n" + ] + }, + { + "cell_type": "markdown", + "id": "81549bf0", + "metadata": {}, + "source": [ + "# 4. Feature definition\n", + "In this section we will featurise the kinase domains in our dataset and select only features of statistical relevance." + ] + }, + { + "cell_type": "markdown", + "id": "aab71727", + "metadata": {}, + "source": [ + "## 4.1 Feature matrix\n", + "Here we define our featurisation approach. We construct a feature matrix for each structure in our dataset." + ] + }, + { + "cell_type": "markdown", + "id": "461dc34a", + "metadata": {}, + "source": [ + "Let's first import and initialise the class `FeatureSelection()` that we use to perform all the necessary steps to featurise kinase domains outside the activation loop region." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8cd04a0a", + "metadata": {}, + "outputs": [], + "source": [ + "from feature_selection import FeatureSelection\n", + "import numpy as np\n", + "import pandas as pd\n", + "\n", + "# Initialize the feature selection object\n", + "fs = FeatureSelection(\n", + " dfg_index=145, # Position of DFG motif\n", + " ape_index=174, # Position of APE motif\n", + " conservation_threshold=0.70 # 70% conservation threshold\n", + ")\n", + "\n", + "print(\"FeatureSelection initialized\")\n", + "print(f\"Activation loop region: {fs.dfg_index} to {fs.ape_index}\")\n", + "print(f\"Conservation threshold: {fs.conservation_threshold * 100}%\")" + ] + }, + { + "cell_type": "markdown", + "id": "b7991f09", + "metadata": {}, + "source": [ + "The first step uses the conservation data to identify residues that are:\n", + "- Conserved in ≥70% of structures\n", + "- Located outside the activation loop region (DFG to APE motif)\n", + "\n", + "**PREREQUISITE:** You must first run the conservation analysis cell which calculates the `conservation` variable by analyzing the multi-structure alignment." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "25f3c941", + "metadata": {}, + "outputs": [], + "source": [ + "from utilities import braf_res\n", + "\n", + "# Check if conservation variable exists\n", + "try:\n", + " conservation\n", + "except NameError:\n", + " raise NameError(\n", + " \"The 'conservation' variable is not defined. \"\n", + " \"Please run Cell 48 first to calculate conservation from the multi-structure alignment.\\n\"\n", + " \"Cell 48 runs: analyser.visualize_residue_conservation()\"\n", + " )\n", + "\n", + "# Load reference residue names\n", + "reference_residues = braf_res()\n", + "\n", + "# Identify conserved residues (uses 70% threshold set in FeatureSelection initialization)\n", + "# This will find residues that are:\n", + "# - Conserved in ≥70% of structures\n", + "# - Located OUTSIDE the activation loop (not between DFG at 145 and APE at 174)\n", + "fs.identify_conserved_residues(\n", + " conservation=conservation,\n", + " reference_residues=reference_residues\n", + ")\n", + "\n", + "print(f\"\\nFound {len(fs.fully_conserved)} conserved residues (≥70% conservation)\")" + ] + }, + { + "cell_type": "markdown", + "id": "24342d5d", + "metadata": {}, + "source": [ + "Before calculating distance features, we need to organize structures into cluster-specific folders based on the PCA clustering results in order to be able to easily retain the label of each structure in our dataset." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d0d83785", + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "import shutil\n", + "import pandas as pd\n", + "from utilities import clear_and_make\n", + "\n", + "# Load PCA cluster labels (use hierarchical clustering results)\n", + "pca_labels_file = 'cluster_labels_my_analysis_hierarchical.txt'\n", + "df_labels = pd.read_csv(pca_labels_file, skiprows=1, header=None, \n", + " names=['ClusterLabel', 'PDBCode', 'FullName'])\n", + "\n", + "# Create output directories for each cluster (clearing old structures)\n", + "cluster0_dir = \"Results/activation_segments/structuresToFeaturiseCluster0/\"\n", + "cluster1_dir = \"Results/activation_segments/structuresToFeaturiseCluster1/\"\n", + "clear_and_make(cluster0_dir)\n", + "clear_and_make(cluster1_dir)\n", + "\n", + "# Source directory with aligned structures\n", + "source_dir = \"Results/activation_segments/unaligned/\"\n", + "\n", + "# Organize structures by cluster\n", + "copied_cluster0 = []\n", + "copied_cluster1 = []\n", + "missing_files = []\n", + "\n", + "for _, row in df_labels.iterrows():\n", + " cluster_label = int(row['ClusterLabel'])\n", + " structure_name = row['FullName']\n", + " \n", + " # Ensure .pdb extension\n", + " if not structure_name.endswith('.pdb'):\n", + " structure_name = structure_name + '.pdb'\n", + " \n", + " # Extract first 6 characters for matching (PDB code)\n", + " pdb_prefix = structure_name[:6]\n", + " \n", + " # Find matching file in source directory using prefix\n", + " # Look for any file that starts with the 6-character prefix\n", + " matching_files = [f for f in os.listdir(source_dir) \n", + " if f.startswith(pdb_prefix) and f.endswith('.pdb')]\n", + " \n", + " if not matching_files:\n", + " missing_files.append(structure_name)\n", + " continue\n", + " \n", + " # Use the first matching file\n", + " source_file = os.path.join(source_dir, matching_files[0])\n", + " \n", + " # Copy to appropriate cluster folder (keep original name from PCA labels)\n", + " if cluster_label == 0:\n", + " dest_file = os.path.join(cluster0_dir, matching_files[0])\n", + " shutil.copy2(source_file, dest_file)\n", + " copied_cluster0.append(matching_files[0])\n", + " elif cluster_label == 1:\n", + " dest_file = os.path.join(cluster1_dir, matching_files[0])\n", + " shutil.copy2(source_file, dest_file)\n", + " copied_cluster1.append(matching_files[0])\n", + "\n", + "print(f\"=== PCA Cluster Organization ===\")\n", + "print(f\"Matching files using first 6 characters of structure name\")\n", + "print(f\"Source directory: {source_dir}\")\n", + "print(f\"\\nCluster 0: {len(copied_cluster0)} structures → {cluster0_dir}\")\n", + "print(f\"Cluster 1: {len(copied_cluster1)} structures → {cluster1_dir}\")\n", + "print(f\"Total structures organized: {len(copied_cluster0) + len(copied_cluster1)}\")\n", + "\n", + "if missing_files:\n", + " print(f\"\\n⚠️ Warning: {len(missing_files)} files not found in {source_dir}\")\n", + " print(\"First 5 missing files (showing first 6 chars used for matching):\")\n", + " for f in missing_files[:5]:\n", + " print(f\" - {f[:6]}* (from {f})\")\n" + ] + }, + { + "cell_type": "markdown", + "id": "a4e93574", + "metadata": {}, + "source": [ + "We can now calculate pairwise distances between conserved residues for structures in each cluster which will constitute our feature dataset.\n" + ] + }, + { + "cell_type": "markdown", + "id": "060b181a", + "metadata": {}, + "source": [ + "We calculate distances first for the structures in cluster 0." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d5962409", + "metadata": {}, + "outputs": [], + "source": [ + "from utilities import make_seg\n", + "\n", + "# Your aligned structures and alignment function\n", + "aligned_structures = multi_data['structures'] # Your list of alignment objects\n", + "\n", + "# Choose which cluster to analyze\n", + "# Options: cluster0_dir or cluster1_dir (defined in previous cell)\n", + "# Cluster 0 is typically the inactive state, Cluster 1 is active state (or vice versa)\n", + "pdb_directory = cluster0_dir # Change to cluster1_dir to analyze the other cluster\n", + "\n", + "print(f\"Analyzing structures from: {pdb_directory}\")\n", + "print(f\"Number of structures: {len(os.listdir(pdb_directory))}\")\n", + "\n", + "# Calculate distances between conserved residues\n", + "distance_df_cluster0 = fs.calculate_intra_structure_distances(\n", + " aligned_structures=aligned_structures,\n", + " pdb_directory=pdb_directory,\n", + " alignment_function=make_seg # Your function to create alignment segment\n", + ")\n", + "\n", + "print(f\"\\n=== Distance Calculation Results (Cluster 0) ===\")\n", + "print(f\"Calculated {len(distance_df_cluster0)} distance measurements\")\n", + "print(f\"Across {len(fs.structures)} structures\")\n", + "print(f\"\\nFirst few rows:\")\n", + "distance_df_cluster0.head()" + ] + }, + { + "cell_type": "markdown", + "id": "6eb74969", + "metadata": {}, + "source": [ + "Then we calculate distances for structures in cluster 1." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d3f27a1b", + "metadata": {}, + "outputs": [], + "source": [ + "# Calculate distances for Cluster 1\n", + "pdb_directory_cluster1 = cluster1_dir\n", + "\n", + "print(f\"Analyzing structures from: {pdb_directory_cluster1}\")\n", + "print(f\"Number of structures: {len(os.listdir(pdb_directory_cluster1))}\")\n", + "\n", + "# Calculate distances between conserved residues for Cluster 1\n", + "distance_df_cluster1 = fs.calculate_intra_structure_distances(\n", + " aligned_structures=aligned_structures,\n", + " pdb_directory=pdb_directory_cluster1,\n", + " alignment_function=make_seg\n", + ")\n", + "\n", + "print(f\"\\n=== Distance Calculation Results (Cluster 1) ===\")\n", + "print(f\"Calculated {len(distance_df_cluster1)} distance measurements\")\n", + "print(f\"Across {len(fs.structures)} structures\")\n", + "print(f\"\\nFirst few rows:\")\n", + "distance_df_cluster1.head()\n" + ] + }, + { + "cell_type": "markdown", + "id": "7713a2ce", + "metadata": {}, + "source": [ + "Now we can create a dataset of all the features extracted from our kinase domains which will be later used in classification." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d298118e", + "metadata": {}, + "outputs": [], + "source": [ + "import pandas as pd\n", + "\n", + "# Combine distance measurements from both clusters\n", + "combined_distance_df = pd.concat([distance_df_cluster0, distance_df_cluster1], \n", + " ignore_index=True)\n", + "\n", + "# Update fs.intra_structure_df with combined data\n", + "fs.intra_structure_df = combined_distance_df\n", + "\n", + "print(f\"=== Combined Distance Data ===\")\n", + "print(f\"Cluster 0: {len(distance_df_cluster0)} measurements from {distance_df_cluster0['structure'].nunique()} structures\")\n", + "print(f\"Cluster 1: {len(distance_df_cluster1)} measurements from {distance_df_cluster1['structure'].nunique()} structures\")\n", + "print(f\"Combined: {len(combined_distance_df)} total measurements from {combined_distance_df['structure'].nunique()} structures\")\n", + "print(f\"\\nSample of combined data:\")\n", + "print(combined_distance_df.head())\n" + ] + }, + { + "cell_type": "markdown", + "id": "5eabd416", + "metadata": {}, + "source": [ + "Let's add a column to our feature dataset in order to be able to track what labels are associated with what structures.\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "2376dd12", + "metadata": {}, + "outputs": [], + "source": [ + "# Check if cluster directories are defined (from Cell 105)\n", + "try:\n", + " cluster0_dir\n", + " cluster1_dir\n", + "except NameError:\n", + " # If not defined, set them to the expected paths\n", + " print(\"⚠️ WARNING: cluster0_dir and cluster1_dir not found in environment.\")\n", + " print(\"Please run Cell 105 first to organize structures by PCA clusters.\")\n", + " print(\"Using default paths as fallback...\\n\")\n", + " \n", + " cluster0_dir = \"Results/activation_segments/structuresToFeaturiseCluster0/\"\n", + " cluster1_dir = \"Results/activation_segments/structuresToFeaturiseCluster1/\"\n", + "\n", + "# Use the cluster directories created from PCA analysis\n", + "cluster_dirs = {\n", + " 0: cluster0_dir, # \"Results/activation_segments/structuresToFeaturiseCluster0/\"\n", + " 1: cluster1_dir # \"Results/activation_segments/structuresToFeaturiseCluster1/\"\n", + "}\n", + "\n", + "print(\"Using PCA-based cluster directories:\")\n", + "print(f\" Cluster 0: {cluster_dirs[0]}\")\n", + "print(f\" Cluster 1: {cluster_dirs[1]}\")\n", + "\n", + "# Assign labels based on cluster membership\n", + "fs.assign_labels_from_clusters(cluster_dirs)\n", + "\n", + "# Check label distribution\n", + "print(\"\\n=== Label Distribution in Dataset ===\")\n", + "if fs.intra_structure_df is not None and 'label' in fs.intra_structure_df.columns:\n", + " # IMPORTANT: Each structure has MANY rows (one per residue pair distance)\n", + " # So we need to count both rows AND unique structures\n", + " \n", + " print(\"📊 Unique structures per label:\")\n", + " for label in sorted(fs.intra_structure_df['label'].unique()):\n", + " if label == -1:\n", + " continue\n", + " n_structures = fs.intra_structure_df[fs.intra_structure_df['label'] == label]['structure'].nunique()\n", + " n_measurements = len(fs.intra_structure_df[fs.intra_structure_df['label'] == label])\n", + " print(f\" Label {label}: {n_structures} structures ({n_measurements} distance measurements)\")\n", + " \n", + " total_unique = fs.intra_structure_df[fs.intra_structure_df['label'] != -1]['structure'].nunique()\n", + " total_measurements = len(fs.intra_structure_df[fs.intra_structure_df['label'] != -1])\n", + " print(f\"\\n✅ Total: {total_unique} labeled structures, {total_measurements} total distance measurements\")\n", + " \n", + " if (fs.intra_structure_df['label'] == -1).any():\n", + " unlabeled = fs.intra_structure_df[fs.intra_structure_df['label'] == -1]['structure'].nunique()\n", + " print(f\"⚠️ Warning: {unlabeled} structures without labels\")\n", + "else:\n", + " print(\"No labels assigned yet. Run distance calculation and combination first.\")" + ] + }, + { + "cell_type": "markdown", + "id": "5c96f644", + "metadata": {}, + "source": [ + "We can now organise all distance measurements into a structured feature matrix for each structure. Since not all residues between which we compute distances are conserved we use median imputation to ensure all feature matrices include the same number of features." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "1ad59299", + "metadata": {}, + "outputs": [], + "source": [ + "# Build feature matrix with median imputation\n", + "feature_matrix, imputation_mask = fs.build_feature_matrix(\n", + " use_median_imputation=True\n", + ")\n", + "\n", + "print(f\"\\nFeature matrix shape: {feature_matrix.shape}\")\n", + "print(f\"Number of structures: {len(fs.structure_names)}\")\n", + "print(f\"Number of features: {len(fs.unique_pairs)}\")\n", + "print(f\"\\nSample feature names: {[f'{p[0]}-{p[1]}' for p in fs.unique_pairs[:5]]}\")\n", + "\n", + "# Save all results for later reloading\n", + "print(\"\\n\" + \"=\"*60)\n", + "print(\"Saving feature matrix and related data...\")\n", + "print(\"=\"*60)\n", + "fs.save_results(output_prefix=\"\")\n", + "print(\"✅ All data saved! Can be reloaded without recomputing.\")" + ] + }, + { + "cell_type": "markdown", + "id": "f7c24801", + "metadata": {}, + "source": [ + "Let's visualise some feature matrices as heat maps." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "ab7ffc02", + "metadata": {}, + "outputs": [], + "source": [ + "# Plot example heatmaps\n", + "fs.plot_distance_heatmaps(\n", + " n_examples=4,\n", + " save_dir=None # Set to a directory path to save all heatmaps\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "cbcdc2bf", + "metadata": {}, + "source": [ + "# 5. Feature selection\n", + "In this section we will study how each feature is distributed across our kinase dataset and we will filter out features that are not statistically relevant in order to facilitate the classification step." + ] + }, + { + "cell_type": "markdown", + "id": "af5d1d96", + "metadata": {}, + "source": [ + "If you've already computed feature matrices and saved them, you can skip the previous cells and reload the data here using `FeatureSelection()`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "069a5c47", + "metadata": {}, + "outputs": [], + "source": [ + "from feature_selection import FeatureSelection\n", + "\n", + "# Create new FeatureSelection object\n", + "fs = FeatureSelection(dfg_index=145, ape_index=174, conservation_threshold=0.97)\n", + "\n", + "# Load reference data\n", + "fs.load_results('reference_data.pkl')\n", + "\n", + "# Load feature matrix\n", + "feature_df = pd.read_csv('feature_matrix.csv', index_col=0)\n", + "fs.feature_matrix = feature_df.values\n", + "fs.structure_names = list(feature_df.index)\n", + "\n", + "# Load labels\n", + "labels_df = pd.read_csv('labels.csv')\n", + "fs.labels = labels_df['label'].values\n", + "\n", + "# Load distance dataframe\n", + "fs.intra_structure_df = pd.read_csv('intra_structure_distances.csv')\n", + "\n", + "# Calculate statistics\n", + "final_shape = fs.feature_matrix.shape\n", + "final_total = fs.feature_matrix.size\n", + "final_valid = np.sum(~np.isnan(fs.feature_matrix))\n", + "\n", + "print(f\"\\n✅ Reloaded successfully!\")\n", + "print(f\"\\n📊 Feature matrix:\")\n", + "print(f\" Matrix shape: {final_shape[0]:,} structures × {final_shape[1]:,} residue pairs\")\n", + "print(f\" Total entries: {final_total:,}\")\n", + "print(f\" Valid measurements: {final_valid:,}\")\n", + "print(f\" NaN values: {final_total - final_valid:,}\")\n" + ] + }, + { + "cell_type": "markdown", + "id": "86b30b27", + "metadata": {}, + "source": [ + "We first look for abnormally large features that might indicate structural issues and exclude them from the feature matrices. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "af87ccfc", + "metadata": {}, + "outputs": [], + "source": [ + "# Check prerequisites\n", + "try:\n", + " fs\n", + " if fs.feature_matrix is None:\n", + " raise ValueError(\"Feature matrix not built yet. Run Cell 113 first.\")\n", + "except NameError:\n", + " raise NameError(\"FeatureSelection object 'fs' not defined. Run Cell 102 first.\")\n", + "\n", + "# One-liner replacement for the long outlier/NaN-cleaning snippet.\n", + "# - sets >50Å distances to NaN\n", + "# - drops all-NaN features/structures\n", + "# - saves outlier table to CSV\n", + "results = fs.filter_outlier_distances_and_drop_nan(\n", + " threshold=50.0,\n", + " set_to_nan=True,\n", + " max_nan_fraction=1.0,\n", + " outliers_csv_path=\"outlier_distances.csv\",\n", + " print_top_n=10,\n", + " verbose=True,\n", + ")\n" + ] + }, + { + "cell_type": "markdown", + "id": "8feaa7ab", + "metadata": {}, + "source": [ + "We now filter out all features that are defined between consecutive residues, these are most likely highly-correlated features." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "a23b307c", + "metadata": {}, + "outputs": [], + "source": [ + "# Filter out features with consecutive residue indices\n", + "# These features (e.g., 130-131) are not informative since consecutive residues\n", + "# are always close together in the protein structure\n", + "\n", + "print(\"=\"*60)\n", + "print(\"FILTERING CONSECUTIVE RESIDUE FEATURES\")\n", + "print(\"=\"*60)\n", + "\n", + "# Count features before filtering\n", + "features_before = len(fs.unique_pairs)\n", + "print(f\"\\nFeatures before filtering: {features_before}\")\n", + "\n", + "# Find and remove consecutive residue pairs\n", + "consecutive_features = fs.filter_consecutive_residues(remove=True)\n", + "\n", + "# Show final count\n", + "features_after = len(fs.unique_pairs)\n", + "print(f\"\\n📊 Final feature count: {features_after}\")\n", + "print(f\" Features removed: {features_before - features_after}\")\n" + ] + }, + { + "cell_type": "markdown", + "id": "c51fa090", + "metadata": {}, + "source": [ + "We then specifically look for highly-correlated features, construct feature classess of correlated features and pick a representative feature from each based on the largest variance." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d1950d09", + "metadata": {}, + "outputs": [], + "source": [ + "# Correlation-based feature selection\n", + "# Identify groups of highly correlated features and keep only the feature\n", + "# with the highest standard deviation from each group\n", + "\n", + "print(\"\\n\" + \"=\"*60)\n", + "print(\"CORRELATION-BASED FEATURE SELECTION\")\n", + "print(\"=\"*60)\n", + "\n", + "# Speed tips:\n", + "# - If you have no NaN values, correlation will be much faster (uses numpy's corrcoef)\n", + "# - use_parallel=True enables parallel processing (2-8x faster with NaN values)\n", + "# - Set plot_histogram=False to skip plotting\n", + "# - Increase correlation_threshold (e.g., 0.95) to find fewer groups\n", + "\n", + "print(f\"Current feature matrix shape: {fs.feature_matrix.shape}\")\n", + "print(f\"Has NaN values: {np.any(np.isnan(fs.feature_matrix))}\")\n", + "\n", + "# Perform correlation analysis\n", + "# If parallel processing has issues, set use_parallel=False to use the safe sequential method\n", + "selected_features, analysis_info = fs.filter_correlated_features(\n", + " correlation_threshold=0.90, # Higher threshold = fewer correlated groups = faster\n", + " plot_histogram=True, # Set to False to skip plotting\n", + " plot_network=False, # Set to True to see the correlation network (slow for many features)\n", + " use_parallel=True, # Set to False if you encounter issues with parallel processing\n", + " n_jobs=-1 # Use all CPU cores (-1), or specify number (e.g., 4)\n", + ")\n", + "\n", + "# Apply the selection to the feature matrix\n", + "fs.apply_feature_selection(selected_features)\n", + "\n", + "print(\"\\n✅ Correlation-based feature selection complete!\")\n", + "\n", + "# Save intermediate results (after correlation selection)\n", + "print(\"\\n\" + \"=\"*60)\n", + "print(\"Saving correlation-filtered feature matrix...\")\n", + "print(\"=\"*60)\n", + "fs.save_results(output_prefix=\"corr_filtered_\")\n", + "print(\"\\n✅ Saved correlation-filtered results!\")\n" + ] + }, + { + "cell_type": "markdown", + "id": "00eeed32", + "metadata": {}, + "source": [ + "If you've already run correlation-based feature selection and want to skip directly to same-mean and variance filtering, you can run the following cell." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "aeb351e5", + "metadata": {}, + "outputs": [], + "source": [ + "from feature_selection import FeatureSelection\n", + "\n", + "fs = FeatureSelection(dfg_index=145, ape_index=174, conservation_threshold=0.97)\n", + "fs.load_results('corr_filtered_reference_data.pkl')\n", + "\n", + "feature_df = pd.read_csv('corr_filtered_feature_matrix.csv', index_col=0)\n", + "fs.feature_matrix = feature_df.values\n", + "fs.structure_names = list(feature_df.index)\n", + "\n", + "labels_df = pd.read_csv('corr_filtered_labels.csv')\n", + "fs.labels = labels_df['label'].values\n", + "\n", + "fs.intra_structure_df = pd.read_csv('corr_filtered_intra_structure_distances.csv')\n", + "\n", + "print(f\"✅ Reloaded correlation-filtered data!\")\n", + "print(f\" Matrix shape: {fs.feature_matrix.shape}\")\n", + "print(f\" Number of features: {len(fs.unique_pairs)}\")\n" + ] + }, + { + "cell_type": "markdown", + "id": "0b1d0b92", + "metadata": {}, + "source": [ + "We now further reduce the feature space by filtering out features that have the same mean (within 0.01 Å) and pick the feature with highest variance from each group." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "fdcc1723", + "metadata": {}, + "outputs": [], + "source": [ + "# Filter features with the same mean\n", + "# Keeps only the feature with highest standard deviation from each mean group\n", + "\n", + "same_mean_info = fs.filter_same_mean_features(\n", + " mean_tolerance=0.01, # Features within 0.01 Å mean are considered \"same\"\n", + " remove=True\n", + ")\n", + "\n", + "print(f\"\\n📊 Same-mean filtering complete!\")\n", + "print(f\" Mean groups found: {same_mean_info['n_groups']}\")\n", + "print(f\" Features removed: {same_mean_info['n_removed']}\")\n" + ] + }, + { + "cell_type": "markdown", + "id": "b96287a4", + "metadata": {}, + "source": [ + "We further reduce the feature space by filtering out features that have low variance (< 0.1 Å)." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4e3582c1", + "metadata": {}, + "outputs": [], + "source": [ + "# Filter features with low variance\n", + "# Removes features that don't vary much across structures\n", + "\n", + "selected_variance_indices = fs.filter_low_variance_features(\n", + " variance_threshold=0.1, # Remove features with variance < 0.1\n", + " remove=True\n", + ")\n", + "\n", + "print(f\"\\n✅ Low variance filtering complete!\")\n", + "print(f\" Final feature count: {len(fs.unique_pairs)}\")\n" + ] + }, + { + "cell_type": "markdown", + "id": "2ce2fbbd", + "metadata": {}, + "source": [ + "Finally, we exploit the ANOVA SUM method to select a sub-set of statistically-relevant features." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "78741bf1", + "metadata": {}, + "outputs": [], + "source": [ + "# Filter features using ANOVA F-value\n", + "# Keeps top N features that best distinguish between classes (active vs inactive)\n", + "\n", + "selected_anova_indices = fs.filter_anova_features(\n", + " n_features=300, # Keep top 300 features\n", + " plot_scores=False, # Set to True to see F-value distribution\n", + " remove=True\n", + ")\n", + "\n", + "print(f\"\\n✅ ANOVA F-value filtering complete!\")\n", + "print(f\" Final feature count: {len(fs.unique_pairs)}\")\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4b0dbb03", + "metadata": {}, + "outputs": [], + "source": [ + "# Impute any remaining NaN values before saving and classification\n", + "fs.impute_remaining_nan(strategy='median')\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d99de28a", + "metadata": {}, + "outputs": [], + "source": [ + "# Save the fully filtered feature matrix and related data\n", + "print(\"\\n\" + \"=\"*60)\n", + "print(\"SAVING FILTERED FEATURE MATRIX\")\n", + "print(\"=\"*60)\n", + "\n", + "print(f\"\\nFinal feature matrix shape: {fs.feature_matrix.shape}\")\n", + "print(f\" Structures: {fs.feature_matrix.shape[0]}\")\n", + "print(f\" Features: {fs.feature_matrix.shape[1]}\")\n", + "\n", + "fs.save_results(output_prefix=\"filtered_\")\n", + "print(\"\\n✅ Saved filtered results! Can be reloaded for downstream analysis.\")\n", + "\n", + "# Print filtering summary\n", + "print(\"\\n\" + \"=\"*60)\n", + "print(\"FILTERING SUMMARY\")\n", + "print(\"=\"*60)\n", + "print(\"Applied filters in order:\")\n", + "print(\" 1. ✓ Outlier distances (>50Å)\")\n", + "print(\" 2. ✓ All-NaN features/structures\")\n", + "print(\" 3. ✓ Consecutive residue pairs\")\n", + "print(\" 4. ✓ Correlation-based selection (r > 0.90)\")\n", + "print(\" 5. ✓ Same-mean features (tolerance 0.01Å)\")\n", + "print(\" 6. ✓ Low variance features (threshold 0.1)\")\n", + "print(\" 7. ✓ ANOVA F-value selection (top 300)\")\n", + "print(f\"\\nFinal: {fs.feature_matrix.shape[0]} structures × {fs.feature_matrix.shape[1]} features\")\n" + ] + }, + { + "cell_type": "markdown", + "id": "aa2b054c", + "metadata": {}, + "source": [ + "# 6. Feature classification\n", + "In this section we will train and analyse Random Forest (RF) classifier to investigate what features are most significant in predicting predominant activation loop conformational changes.\n" + ] + }, + { + "cell_type": "markdown", + "id": "469a37f8", + "metadata": {}, + "source": [ + "We have written the class `FeatureClassification()` to facilitate running all the steps required to train a RF classifier." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "917c88b3", + "metadata": {}, + "outputs": [], + "source": [ + "# Classification Analysis using FeatureClassification class\n", + "from feature_classification import FeatureClassification\n", + "\n", + "# Use the filtered feature matrix and labels from feature selection (full dataset, no balancing)\n", + "classifier = FeatureClassification(\n", + " feature_matrix=fs.feature_matrix,\n", + " labels=fs.labels,\n", + " unique_pairs=fs.unique_pairs,\n", + " fully_conserved=fs.fully_conserved,\n", + " structure_names=fs.structure_names\n", + ")\n", + "\n", + "print(f\"✅ FeatureClassification initialized\")\n", + "print(f\" Features: {len(classifier.unique_pairs)}\")\n", + "print(f\" Structures: {len(classifier.labels)}\")\n", + "print(f\" Classes: {np.unique(classifier.labels)}\")\n", + "print(f\" Class distribution: {dict(zip(*np.unique(classifier.labels, return_counts=True)))}\")\n" + ] + }, + { + "cell_type": "markdown", + "id": "d09ad3ec", + "metadata": {}, + "source": [ + "Let's first split the data into training and validation." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "0556a405", + "metadata": {}, + "outputs": [], + "source": [ + "# Step 1: Split data into train/test sets\n", + "classifier.split_data(train_size=0.9, random_state=42)" + ] + }, + { + "cell_type": "markdown", + "id": "dd30066f", + "metadata": {}, + "source": [ + "We can now train the model with our input features." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "61419085", + "metadata": {}, + "outputs": [], + "source": [ + "# Step 2: Train Random Forest model\n", + "classifier.train_model(n_estimators=100, random_state=42)" + ] + }, + { + "cell_type": "markdown", + "id": "173c0d74", + "metadata": {}, + "source": [ + "Let's evaluate model performance and visualise it with a confusion matrix to make sure our classifier is able to deal with the input." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "c7b7c1a8", + "metadata": {}, + "outputs": [], + "source": [ + "# Step 3: Evaluate model performance\n", + "metrics = classifier.evaluate_model()\n", + "\n", + "# Step 4: Plot confusion matrix\n", + "cm = classifier.plot_confusion_matrix()" + ] + }, + { + "cell_type": "markdown", + "id": "c7b69b98", + "metadata": {}, + "source": [ + "Let's now visualise and investigate what are the most significant features both looking at Mean Decrease in Impurity (MDI) and SHAP values." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "e00b87a8", + "metadata": {}, + "outputs": [], + "source": [ + "# Step 5: Compute feature importances (MDI)\n", + "importances, importances_std, importances_sem = classifier.compute_feature_importances()\n", + "\n", + "# Step 6: Print top features\n", + "top_indices = classifier.print_top_features(n_top=20)\n", + "\n", + "# Step 7: Plot feature ranking\n", + "classifier.plot_feature_ranking(n_top=20)\n", + "\n", + "# Step 8: Compute permutation importances\n", + "perm_result = classifier.compute_permutation_importances(n_repeats=10, n_jobs=4)\n", + "\n", + "# Step 9: Compute SHAP values (can be slow)\n", + "shap_values = classifier.compute_shap_values()\n", + "classifier.plot_shap_summary(class_idx=0, max_display=20) # Class 0\n", + "classifier.plot_shap_summary(class_idx=1, max_display=20) # Class 1\n", + "classifier.plot_feature_distributions(n_top=20, class_idx=1)\n", + "\n", + "print(\"\\n\" + \"=\"*60)\n", + "print(\"✅ CLASSIFICATION ANALYSIS COMPLETE\")\n", + "print(\"=\"*60)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "molearn", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.13" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/align_FoldMason.py b/align_FoldMason.py new file mode 100644 index 0000000..139892f --- /dev/null +++ b/align_FoldMason.py @@ -0,0 +1,277 @@ +import os +import subprocess +from time import time +import logging +import traceback +from datetime import datetime +from utilities import find_pdbs, find_pdbs_recursive, fname + + +class AlignmentFoldMason: + """ + A class to handle protein structure alignment using FoldMason. + + This class provides functionality for FoldMason-based multiple structural alignment, + mirroring the interface of the MUSTANG-based Alignment class. + """ + + def __init__(self, foldmason_path="foldmason", log_file=None): + """ + Initialize the AlignmentFoldMason class. + + Args: + foldmason_path: Path to the FoldMason executable (default: "foldmason" assumes it's in PATH) + log_file: Optional path to log file. If None, creates alignment_foldmason_TIMESTAMP.log + """ + self.foldmason_path = foldmason_path + + # Set up logging + if log_file is None: + timestamp = datetime.now().strftime("%Y%m%d_%H%M%S") + log_file = f"alignment_foldmason_{timestamp}.log" + + self.log_file = log_file + self.logger = logging.getLogger(f"AlignmentFoldMason_{id(self)}") + self.logger.setLevel(logging.DEBUG) + + # Clear any existing handlers + self.logger.handlers = [] + + # Create file handler with detailed logging + fh = logging.FileHandler(log_file, mode='a') + fh.setLevel(logging.DEBUG) + + # Create console handler with less verbose output + ch = logging.StreamHandler() + ch.setLevel(logging.INFO) + + # Create formatter + formatter = logging.Formatter( + '%(asctime)s - %(levelname)s - %(funcName)s:%(lineno)d - %(message)s', + datefmt='%Y-%m-%d %H:%M:%S' + ) + fh.setFormatter(formatter) + ch.setFormatter(formatter) + + # Add handlers to logger + self.logger.addHandler(fh) + self.logger.addHandler(ch) + + self.logger.info("="*80) + self.logger.info(f"AlignmentFoldMason class initialized with log file: {log_file}") + self.logger.info(f"FoldMason path: {foldmason_path}") + self.logger.info("="*80) + + def run_foldmason_multiple(self, pdb_files, target_dir, out_name="msa", report_mode=1): + """ + Run FoldMason to align multiple structures in a single run. + + Args: + pdb_files: List of absolute PDB file paths (length >= 2) + target_dir: Directory to write outputs + out_name: Output prefix for generated files + report_mode: FoldMason report mode (0: no report, 1: HTML report) + + Returns: + Output prefix path (target_dir/out_name) or None if failed + """ + self.logger.info("="*80) + self.logger.info("Starting run_foldmason_multiple") + self.logger.info("="*80) + + try: + # Validate inputs + self.logger.debug(f"Number of PDB files provided: {len(pdb_files) if pdb_files else 0}") + if not pdb_files or len(pdb_files) < 2: + self.logger.error("FoldMason multi requires at least two PDB files") + self.logger.error(f"Received: {pdb_files}") + return None + + self.logger.info(f"Processing {len(pdb_files)} PDB files for multi-structure alignment") + + # Log each PDB file + for idx, pdb_file in enumerate(pdb_files, 1): + self.logger.debug(f" [{idx}/{len(pdb_files)}] {pdb_file}") + if not os.path.exists(pdb_file): + self.logger.warning(f" WARNING: File does not exist: {pdb_file}") + + # Create target directory + self.logger.debug(f"Creating target directory: {target_dir}") + os.makedirs(target_dir, exist_ok=True) + self.logger.debug(f"Target directory created/verified successfully") + + # Create temporary directory for FoldMason intermediate files + tmp_dir = os.path.join(target_dir, "tmp") + os.makedirs(tmp_dir, exist_ok=True) + self.logger.debug(f"Temporary directory: {tmp_dir}") + + out_prefix = os.path.join(target_dir, out_name) + self.logger.info(f"Output prefix: {out_prefix}") + + # Build argument list for FoldMason easy-msa + # FoldMason easy-msa expects: foldmason easy-msa ... [options] + args = [self.foldmason_path, 'easy-msa'] + pdb_files + [out_prefix, tmp_dir] + + # Add report mode if specified + if report_mode is not None: + args.extend(['--report-mode', str(report_mode)]) + + self.logger.info(f"FoldMason executable: {self.foldmason_path}") + self.logger.debug(f"Full command arguments ({len(args)} args):") + self.logger.debug(f" Executable: {args[0]}") + self.logger.debug(f" Command: {args[1]}") + self.logger.debug(f" Input files: {len(pdb_files)} files") + for idx, pdb in enumerate(pdb_files, 1): + self.logger.debug(f" [{idx}] {pdb}") + self.logger.debug(f" Output prefix: {out_prefix}") + self.logger.debug(f" Temporary directory: {tmp_dir}") + self.logger.debug(f" Report mode: {report_mode}") + + # Log the full command for debugging + full_cmd = ' '.join(args) + self.logger.debug(f"Full command string (length={len(full_cmd)} chars):") + self.logger.debug(f"{full_cmd}") + + self.logger.info("Executing FoldMason multi-structure alignment...") + start_time = time() + + result = subprocess.run(args, shell=False, capture_output=True, text=True) + + end_time = time() + elapsed = round(end_time - start_time, 3) + + self.logger.info(f"FoldMason execution completed in {elapsed} seconds") + self.logger.debug(f"Return code: {result.returncode}") + + # Log stdout (FoldMason output) + if result.stdout: + self.logger.debug("FoldMason stdout:") + self.logger.debug("-" * 40) + for line in result.stdout.splitlines(): + self.logger.debug(f" {line}") + self.logger.debug("-" * 40) + else: + self.logger.debug("FoldMason stdout: (empty)") + + # Log stderr (FoldMason errors/warnings) + if result.stderr: + self.logger.debug("FoldMason stderr:") + self.logger.debug("-" * 40) + for line in result.stderr.splitlines(): + self.logger.debug(f" {line}") + self.logger.debug("-" * 40) + else: + self.logger.debug("FoldMason stderr: (empty)") + + # Check return code + if result.returncode != 0: + self.logger.error(f"FoldMason multi failed with return code: {result.returncode}") + self.logger.error("Error details:") + self.logger.error(f" stderr: {result.stderr}") + self.logger.error(f" stdout: {result.stdout}") + return None + + # Verify output files were created + self.logger.debug("Checking for output files...") + + # List all files in target directory for verification + try: + all_files = os.listdir(target_dir) + self.logger.debug(f"All files in target directory ({len(all_files)} files):") + for f in all_files: + full_path = os.path.join(target_dir, f) + if os.path.isfile(full_path): + size = os.path.getsize(full_path) + self.logger.info(f"Output file: {f} ({size} bytes)") + else: + self.logger.debug(f" Directory: {f}") + except Exception as e: + self.logger.warning(f"Could not list target directory: {e}") + + self.logger.info("="*80) + self.logger.info(f"Successfully ran multi-structure FoldMason; outputs under prefix {out_prefix}") + self.logger.info("="*80) + return out_prefix + + except Exception as e: + self.logger.error("="*80) + self.logger.error(f"CRITICAL ERROR in run_foldmason_multiple: {e}") + self.logger.error("="*80) + self.logger.error(f"Exception type: {type(e).__name__}") + self.logger.error(f"Exception message: {str(e)}") + self.logger.error("Full traceback:") + self.logger.error("-" * 40) + for line in traceback.format_exc().splitlines(): + self.logger.error(f" {line}") + self.logger.error("-" * 40) + return None + + def process_foldmason_alignment_multi(self, pdb_path, target_dir, template_pdb=None, out_name="msa", report_mode=1): + """ + Run a single multi-structure FoldMason alignment over all PDBs in a directory, + optionally including a template structure. + + Args: + pdb_path: Directory containing PDB files to include + target_dir: Directory to save outputs + template_pdb: Optional path to a template/reference PDB to include first + out_name: Output prefix to use for FoldMason outputs + report_mode: FoldMason report mode (0: no report, 1: HTML report) + + Returns: + Output prefix path or None if failed + """ + self.logger.info("="*80) + self.logger.info("Starting process_foldmason_alignment_multi") + self.logger.info("="*80) + + # Ensure the target directory exists + self.logger.debug(f"Creating target directory: {target_dir}") + os.makedirs(target_dir, exist_ok=True) + + self.logger.info(f"Input directory: {pdb_path}") + self.logger.info(f"Output directory: {target_dir}") + if template_pdb: + self.logger.info(f"Template PDB (included): {template_pdb}") + self.logger.debug(f"Template exists: {os.path.exists(template_pdb)}") + else: + self.logger.info("No template PDB specified") + + # Gather PDB files + self.logger.debug(f"Searching for PDB files in: {pdb_path}") + pdbs = find_pdbs(pdb_path) + + # If no direct PDB files found, search recursively + if not pdbs: + self.logger.info(f"No PDB files found directly in {pdb_path}, searching subdirectories...") + pdbs = find_pdbs_recursive(pdb_path) + + self.logger.info(f"Found {len(pdbs)} PDB files in {pdb_path}") + + if not pdbs: + self.logger.error("No PDB files found to include in multi-structure alignment") + return None + + # Optionally place template first + if template_pdb: + pdb_list = [template_pdb] + pdbs + self.logger.debug(f"Template will be included as first structure") + else: + pdb_list = pdbs + + self.logger.info(f"Running FoldMason multi on {len(pdb_list)} structures") + t1 = time() + out_prefix = self.run_foldmason_multiple(pdb_list, target_dir, out_name=out_name, report_mode=report_mode) + t2 = time() + elapsed = round(t2 - t1, 3) + + self.logger.info("="*80) + if out_prefix: + self.logger.info(f"Multi-structure alignment complete in {elapsed} seconds") + self.logger.info(f"Output prefix: {out_prefix}") + else: + self.logger.error(f"Multi-structure alignment FAILED after {elapsed} seconds") + self.logger.info("="*80) + + return out_prefix + diff --git a/analyse_alignment_foldmason.py b/analyse_alignment_foldmason.py new file mode 100644 index 0000000..0959378 --- /dev/null +++ b/analyse_alignment_foldmason.py @@ -0,0 +1,1133 @@ +import os +import glob +import pickle as p +from tqdm import tqdm +import shutil +import numpy as np +import matplotlib.pyplot as plt +from matplotlib.patches import Rectangle +import matplotlib.patches as patches +from matplotlib.ticker import FuncFormatter +import html + +class analyse_alignment: + """ + Comprehensive class for handling MUSTANG protein alignments. + Currently only supports braf_monomers! + """ + def __init__(self, name=None, seq1=None, seq2=None, alignment_dir="Results/activation_segments/nonReconstructed_mustang"): + # Handle case where only alignment_dir is passed as first argument + if name is not None and seq1 is None and seq2 is None and os.path.isdir(name): + self.alignment_dir = name + else: + self.alignment_dir = alignment_dir + + # If name and sequences are provided, create individual alignment + if name and seq1 and seq2: + self.name = name + self.seq1 = seq1 + self.seq2 = seq2 + self.aligned = self.find_aligned() + + def afasta_parse(self, file): + """ + Parse mustang afasta format output file. + Returns two sequences of equal length (for backward compatibility with pairwise alignments). + """ + try: + with open(file, "r") as f: + lines = f.readlines() + + # Find sequence headers and their positions + header_indices = [] + for i, line in enumerate(lines): + if line.strip().startswith(">"): + header_indices.append(i) + + if len(header_indices) < 2: + print(f"Warning: {file} does not contain exactly 2 sequences (found {len(header_indices)})") + return None, None + + # Extract sequences + sequences = [] + for i in range(len(header_indices)): + start_idx = header_indices[i] + 1 # Start after header + end_idx = header_indices[i + 1] if i + 1 < len(header_indices) else len(lines) + + # Collect sequence lines (skip empty lines) + seq_lines = [] + for j in range(start_idx, end_idx): + line = lines[j].strip() + if line and not line.startswith(">"): + seq_lines.append(line) + + # Join sequence lines + sequence = "".join(seq_lines) + sequences.append(sequence) + + # Return first two sequences + if len(sequences) >= 2: + return sequences[0], sequences[1] + else: + print(f"Warning: {file} only contains {len(sequences)} sequences") + return None, None + + except Exception as e: + print(f"Error parsing {file}: {e}") + return None, None + + def afasta_parse_multi(self, file): + """ + Parse mustang afasta format output file for multi-structure alignment. + Returns a list of (header, sequence) tuples. + + Returns: + list: List of tuples [(header1, seq1), (header2, seq2), ...] + """ + try: + with open(file, "r") as f: + lines = f.readlines() + + # Find sequence headers and their positions + header_indices = [] + headers = [] + for i, line in enumerate(lines): + if line.strip().startswith(">"): + header_indices.append(i) + headers.append(line.strip()[1:]) # Remove '>' prefix + + if len(header_indices) < 2: + print(f"Warning: {file} does not contain at least 2 sequences (found {len(header_indices)})") + return [] + + # Extract sequences + sequences = [] + for i in range(len(header_indices)): + start_idx = header_indices[i] + 1 # Start after header + end_idx = header_indices[i + 1] if i + 1 < len(header_indices) else len(lines) + + # Collect sequence lines (skip empty lines) + seq_lines = [] + for j in range(start_idx, end_idx): + line = lines[j].strip() + if line and not line.startswith(">"): + seq_lines.append(line) + + # Join sequence lines + sequence = "".join(seq_lines) + sequences.append((headers[i], sequence)) + + return sequences + + except Exception as e: + print(f"Error parsing {file}: {e}") + return [] + + def make_align_pickle(self): + """ + Create pickle file containing alignment objects from MUSTANG afasta files. + """ + alignments = [] + failed_files = [] + + # Iterate over directories in the alignment directory + for directory_name in os.listdir(self.alignment_dir): + directory_path = os.path.join(self.alignment_dir, directory_name) + + # Ensure we are working with directories + if os.path.isdir(directory_path): + fasta_files = tqdm(glob.glob(os.path.join(directory_path, "*.afasta")), desc=f"Processing {directory_name} .afasta files") + + for fasta_file in fasta_files: + name = os.path.splitext(os.path.basename(fasta_file))[0] + fasta_files.set_description(f"Working on {name}") + + # Create alignment object + seq1, seq2 = self.afasta_parse(fasta_file) + + # Check if parsing was successful + if seq1 is not None and seq2 is not None: + aligned = analyse_alignment(name, seq1, seq2, self.alignment_dir) + alignments.append(aligned) + else: + failed_files.append(fasta_file) + print(f"Skipping {fasta_file} due to parsing error") + + # Report results + print(f"\nSuccessfully processed {len(alignments)} files") + if failed_files: + print(f"Failed to process {len(failed_files)} files:") + for failed_file in failed_files: + print(f" - {failed_file}") + + # Define a path for the output pickle file + ppath = os.path.join(self.alignment_dir, "mustang_alignments.fasta") + with open(ppath, "wb") as pickled: + p.dump(alignments, pickled) + + def load_alignments(self, force_reload=False): + """ + Load alignments from pickle file or create new ones if not found. + + Args: + force_reload (bool): If True, regenerate the pickle even if it exists. + If False (default), check if the pickle is out of date + by comparing file counts. + + Returns: + list: List of analyse_alignment objects + """ + ppath = os.path.join(self.alignment_dir, "mustang_alignments.fasta") + + if os.path.isfile(ppath) and not force_reload: + # Check if pickle needs regeneration by comparing file counts + afasta_files = glob.glob(os.path.join(self.alignment_dir, "*", "*.afasta")) + with open(ppath,"rb") as pickled: + pickled_alignments = p.load(pickled) + + # If pickle has fewer alignments than actual files, regenerate + if len(pickled_alignments) != len(afasta_files): + print(f"Pickle file has {len(pickled_alignments)} entries but {len(afasta_files)} afasta files found.") + print("Regenerating pickle...") + self.make_align_pickle() + return self.load_alignments(force_reload=False) + else: + return pickled_alignments + else: + # Pickle doesn't exist or force_reload is True + self.make_align_pickle() + return self.load_alignments(force_reload=False) + + def load_multi_alignment(self, afasta_file, reference_name=None): + """ + Load a multi-structure alignment from a single afasta file. + + Args: + afasta_file (str): Path to the multi-structure alignment afasta file + reference_name (str): Optional name/substring to identify reference structure. + If None, uses first sequence as reference. + + Returns: + dict: Dictionary containing: + - 'reference': Tuple of (header, sequence) for reference structure + - 'structures': List of analyse_alignment objects, one for each structure vs reference + - 'all_sequences': List of all (header, sequence) tuples + """ + sequences = self.afasta_parse_multi(afasta_file) + + if not sequences or len(sequences) < 2: + print(f"Error: Could not load multi-structure alignment from {afasta_file}") + return None + + # Find reference sequence + ref_header = None + ref_seq = None + ref_index = 0 + + if reference_name: + # Search for reference by name + for i, (header, seq) in enumerate(sequences): + if reference_name in header: + ref_header, ref_seq = header, seq + ref_index = i + print(f"Found reference structure: {header}") + break + + if ref_header is None: + print(f"Warning: Reference '{reference_name}' not found. Using first sequence as reference.") + ref_header, ref_seq = sequences[0] + else: + # Use first sequence as reference + ref_header, ref_seq = sequences[0] + + # Create pairwise alignment objects for each structure vs reference + alignments = [] + for i, (struct_header, struct_seq) in enumerate(sequences): + # Skip the reference itself + if i == ref_index: + continue + + # Create a name from the structure header + name = struct_header.split()[0] if ' ' in struct_header else struct_header + + # Create alignment object + alignment = analyse_alignment(name, ref_seq, struct_seq, self.alignment_dir) + alignments.append(alignment) + + print(f"Loaded multi-structure alignment: {len(alignments)} structures aligned to reference") + + return { + 'reference': (ref_header, ref_seq), + 'structures': alignments, + 'all_sequences': sequences, + 'n_structures': len(alignments) + } + + def find_aligned(self): + """ + Find aligned residue pairs (removes gaps from seq1). + + Returns: + list: List of tuples containing aligned character pairs + """ + aligned = [] + for char1, char2 in zip(self.seq1, self.seq2): + if char1 != "-": + aligned.append((char1, char2)) + return aligned + + def make_seg(self): + """ + Create alignment segment (equivalent to make_seg function from notebook). + + Returns: + list: List of tuples containing aligned character pairs without gaps in seq1 + """ + return self.find_aligned() + + def visualize_residue_conservation(self, filtered_alignments, reference_residues=None, + output_file="conservation_plot.png", + figsize=(15, 6), show_plot=True, tick_interval=10): + """ + Visualize residue conservation across filtered alignments. + + Args: + filtered_alignments (list): List of analyse_alignment objects + reference_residues (list): List of residue names in "ALA-123" format (from braf_res()). + If provided, x-axis shows "ALA123 0" format labels. + output_file (str): Output filename for the plot + figsize (tuple): Figure size + show_plot (bool): Whether to display the plot + tick_interval (int): Show x-axis label every N residues (default: 10) + + Returns: + tuple: (conservation_array, highly_conserved_positions) + """ + if not filtered_alignments: + print("No alignments provided for conservation analysis.") + return None, None + + # Calculate conservation + seq1mag = len(filtered_alignments[0].seq1.replace("-", "")) + counts = np.zeros(seq1mag) + total_alignments = len(filtered_alignments) + + for alignment in filtered_alignments: + segment = alignment.make_seg() + for i, (b, c) in enumerate(segment): + if c != "-": + counts[i] += 1 + + # Convert to conservation percentage + conservation = counts / total_alignments + + # Find highly conserved residues (100% conservation) + highly_conserved = [] + for i, cons_value in enumerate(conservation): + if cons_value == 1.0: + highly_conserved.append((i, cons_value)) + + # Helper function to format residue labels + def format_residue_label(idx): + """Format residue label as 'ALA123 (idx)' from 'ALA-123' format.""" + if reference_residues and idx < len(reference_residues): + res = reference_residues[idx] # e.g., "ALA-123" + parts = res.split('-') + if len(parts) == 2: + return f"{parts[0]}{parts[1]} ({idx})" + return f"{res} ({idx})" + return f"({idx})" + + # Create visualization + fig, ax = plt.subplots(1, figsize=figsize) + x = list(range(len(conservation))) + + # Create bars + bars = ax.bar(x, conservation, linewidth=0.05, width=1, color='royalblue', + alpha=0.5, edgecolor='steelblue', zorder=10) + + # Define important structural regions with colors + color_regions = [ + (14, 21, 'blue', 'pLoop'), # pLoop region + (43, 58, 'green', 'alphaC'), # alphaC region + (145, 168, 'hotpink', 'DFG-APE') # DFG-APE region + ] + + # Add colored regions above bars + for start, end, color, label in color_regions: + for i in range(start, end+1): + if i < len(conservation): + bar_height = conservation[i] + rect_height = 1.0 - bar_height + if rect_height > 0: + rect = patches.Rectangle((i-0.5, bar_height), 1, rect_height, + facecolor=color, alpha=0.7, zorder=5) + ax.add_patch(rect) + + # Set up x-axis labels with residue names and indices + tick_positions = x[::tick_interval] + tick_labels = [format_residue_label(i) for i in tick_positions] + + ax.set_xticks(tick_positions) + ax.set_xticklabels(tick_labels, rotation=60, fontsize=8, ha='right') + + # Formatting + ax.set_xlim(-0.5, len(conservation)-0.5) + ax.set_ylim(0, 1.0001) + ax.tick_params(axis='x', which='both', length=0) + ax.tick_params(axis='y', which='both', length=0, labelsize=12) + ax.yaxis.set_major_formatter(FuncFormatter(lambda y, _: '{:.0%}'.format(y))) + + plt.xlabel("ResiduePDBindex (0-based index)", fontsize=12) + plt.ylabel("Conservation Percentage", fontsize=12) + plt.title(f"Residue Conservation across {total_alignments} Structures", fontsize=14) + + plt.tight_layout() + + if output_file: + plt.savefig(output_file, dpi=300, bbox_inches='tight') + print(f"Conservation plot saved to {output_file}") + + if show_plot: + plt.show() + + # Print conservation statistics + print(f"\nConservation Analysis Results:") + print(f"Total structures analyzed: {total_alignments}") + print(f"Highly conserved positions (100%): {len(highly_conserved)}") + + return conservation, highly_conserved + + def run_multi_alignment_conservation_analysis( + self, + *, + alignment_file: str, + reference_name: str = "6UAN_chainD", + reference_residues: list = None, + conservation_threshold: float = 0.70, + output_plot: str = "Results/multi_alignment_foldMason_conservation.png", + output_csv: str = "Results/conserved_residues_70percent.csv", + show_plot: bool = True, + tick_interval: int = 10, + verbose: bool = True, + ): + """ + Notebook convenience wrapper: + - loads a multi-structure alignment (e.g., FoldMason 3Di msa_3di.fa) + - plots residue conservation with residue-labeled x-axis + - prints conserved residues above a threshold + - saves conserved residues table to CSV + + Returns: + dict with keys: + - 'multi_data', 'conservation', 'highly_conserved' + - 'conserved_indices', 'conserved_df' + """ + import pandas as pd + + multi_data = self.load_multi_alignment(alignment_file, reference_name=reference_name) + if multi_data is None: + raise ValueError(f"Could not load multi alignment from: {alignment_file}") + + conservation, highly_conserved = self.visualize_residue_conservation( + filtered_alignments=multi_data["structures"], + reference_residues=reference_residues, + output_file=output_plot, + show_plot=show_plot, + tick_interval=tick_interval, + ) + + if verbose: + print(f"Analyzed {len(multi_data['structures'])} structures (total: {multi_data['n_structures']})") + + conserved_indices = np.where(conservation >= conservation_threshold)[0] + + if verbose: + print(f"\n=== Residues with ≥{conservation_threshold*100:.0f}% Conservation ===") + print(f"Total conserved residues: {len(conserved_indices)}") + print("\nPositions and residues:") + if reference_residues is not None: + for idx in conserved_indices: + if idx < len(reference_residues): + print(f" Position {idx:3d}: {reference_residues[idx]:>10s} - {conservation[idx]*100:.1f}% conserved") + else: + print(f" Position {idx:3d}: (no reference) - {conservation[idx]*100:.1f}% conserved") + else: + for idx in conserved_indices: + print(f" Position {idx:3d}: {conservation[idx]*100:.1f}% conserved") + + # Save to CSV + conserved_df = pd.DataFrame( + { + "position": conserved_indices, + "residue": [ + reference_residues[i] if (reference_residues is not None and i < len(reference_residues)) else "N/A" + for i in conserved_indices + ], + "conservation": [conservation[i] for i in conserved_indices], + } + ) + os.makedirs(os.path.dirname(output_csv) or ".", exist_ok=True) + conserved_df.to_csv(output_csv, index=False) + + if verbose: + print(f"\nSaved conserved residues to: {output_csv}") + + return { + "multi_data": multi_data, + "conservation": conservation, + "highly_conserved": highly_conserved, + "conserved_indices": conserved_indices, + "conserved_df": conserved_df, + } + + def validate_dfg_ape_alignment(self): + """ + Validate that DFG and APE motifs are not aligned to gaps. + + Returns: + dict: Dictionary containing validation results with keys: + - 'valid': Boolean indicating if both motifs are properly aligned + - 'dfg_found': Boolean indicating if DFG motif was found in seq1 + - 'ape_found': Boolean indicating if APE motif was found in seq1 + - 'dfg_aligned': Boolean indicating if DFG is not aligned to gap + - 'ape_aligned': Boolean indicating if APE is not aligned to gap + - 'dfg_index': Index of DFG motif in seq1 (-1 if not found) + - 'ape_index': Index of APE motif in seq1 (-1 if not found) + - 'dfg_seq2': Corresponding sequence in seq2 for DFG motif + - 'ape_seq2': Corresponding sequence in seq2 for APE motif + """ + # Check if sequences are initialized + if not hasattr(self, 'seq1') or not hasattr(self, 'seq2'): + return { + 'valid': False, + 'dfg_found': False, + 'ape_found': False, + 'dfg_aligned': False, + 'ape_aligned': False, + 'dfg_index': -1, + 'ape_index': -1, + 'dfg_seq2': '', + 'ape_seq2': '' + } + + # Find DFG and APE motifs in seq1 + dfg_index = self.seq1.find("DFG") + ape_index = self.seq1.find("APE") + + dfg_found = dfg_index != -1 + ape_found = ape_index != -1 + + dfg_aligned = False + ape_aligned = False + dfg_seq2 = '' + ape_seq2 = '' + + # Check DFG alignment + if dfg_found: + if dfg_index + 2 < len(self.seq2): + dfg_seq2 = self.seq2[dfg_index:dfg_index+3] + # Check if any of the three positions (D, F, G) are aligned to gaps + dfg_aligned = '-' not in dfg_seq2 + + # Check APE alignment + if ape_found: + if ape_index + 2 < len(self.seq2): + ape_seq2 = self.seq2[ape_index:ape_index+3] + # Check if any of the three positions (A, P, E) are aligned to gaps + ape_aligned = '-' not in ape_seq2 + + valid = dfg_found and ape_found and dfg_aligned and ape_aligned + + return { + 'valid': valid, + 'dfg_found': dfg_found, + 'ape_found': ape_found, + 'dfg_aligned': dfg_aligned, + 'ape_aligned': ape_aligned, + 'dfg_index': dfg_index, + 'ape_index': ape_index, + 'dfg_seq2': dfg_seq2, + 'ape_seq2': ape_seq2 + } + + def filter_alignments_by_gaps(self, alignments): + """ + Filter alignments to keep only those where DFG and APE are not aligned to gaps. + + Args: + alignments (list): List of analyse_alignment objects + + Returns: + tuple: (validated_alignments, invalid_alignments) + - validated_alignments: List of valid alignment objects + - invalid_alignments: List of alignment objects that were filtered out + """ + validated_alignments = [] + invalid_alignments = [] + + for alignment in alignments: + validation_result = alignment.validate_dfg_ape_alignment() + + if validation_result['valid']: + validated_alignments.append(alignment) + else: + invalid_alignments.append(alignment) + + print(f"{len(validated_alignments)} structures with proper DFG and APE alignment") + print(f"{len(invalid_alignments)} structures filtered out") + + # Print filtered structure names + if invalid_alignments: + print("\nExcluded structures:") + for alignment in invalid_alignments: + print(f" - {alignment.name}") + + # Save filtered results + with open('filtered_aligned_data.pkl', 'wb') as f: + filtered_data = { + 'validated_alignments': validated_alignments, + 'invalid_alignments': invalid_alignments + } + p.dump(filtered_data, f) + print(f"\nSaved {len(validated_alignments)} validated and {len(invalid_alignments)} invalid structures to 'filtered_aligned_data.pkl'") + + return validated_alignments, invalid_alignments + + def copy_validated_structures(self, validated_alignments, source_dir=None, target_dir="Results/activation_segments/nonReconstructed_mustang_filtered"): + """ + Copy structure files for validated alignments to a new directory. + + Args: + validated_alignments (list): List of validated analyse_alignment objects + source_dir (str): Source directory containing original structure files + target_dir (str): Target directory for filtered structures + """ + if source_dir is None: + source_dir = self.alignment_dir + + # Create target directory if it doesn't exist + os.makedirs(target_dir, exist_ok=True) + + copied_count = 0 + failed_count = 0 + + for alignment in tqdm(validated_alignments, desc="Copying validated structures"): + # Look for structure files associated with this alignment + structure_name = alignment.name + + # Search for various file types that might be associated with this structure + possible_extensions = ['.pdb', '.afasta', '.html', '.msf'] + + for ext in possible_extensions: + # Check in subdirectories + for subdir in os.listdir(source_dir): + subdir_path = os.path.join(source_dir, subdir) + if os.path.isdir(subdir_path): + source_file = os.path.join(subdir_path, structure_name + ext) + if os.path.exists(source_file): + # Create corresponding subdirectory in target + target_subdir = os.path.join(target_dir, subdir) + os.makedirs(target_subdir, exist_ok=True) + + target_file = os.path.join(target_subdir, structure_name + ext) + try: + shutil.copy2(source_file, target_file) + copied_count += 1 + except Exception as e: + print(f"Failed to copy {source_file}: {e}") + failed_count += 1 + + print(f"Successfully copied {copied_count} files") + if failed_count > 0: + print(f"Failed to copy {failed_count} files") + + def filter_and_save_structures_with_motifs(self, target_dir, source_dir=None): + """ + Filter structures that have both DFG and APE motifs in their sequence and save them to target directory. + + Args: + target_dir (str): Target directory to save filtered structures + source_dir (str): Source directory containing original structure files (defaults to self.alignment_dir) + + Returns: + tuple: (valid_alignments, invalid_alignments) where valid_alignments contains structures + with both DFG and APE motifs, and invalid_alignments contains those without + """ + if source_dir is None: + source_dir = self.alignment_dir + + # Load alignments + print("Loading alignments...") + alignments = self.load_alignments() + + # Filter alignments based on DFG and APE motifs + print("Filtering alignments based on DFG and APE motifs...") + valid_alignments = [] + invalid_alignments = [] + + for alignment in alignments: + # Check if both DFG and APE motifs are present in seq1 + has_dfg = alignment.seq1.find("DFG") != -1 + has_ape = alignment.seq1.find("APE") != -1 + + if has_dfg and has_ape: + valid_alignments.append(alignment) + else: + invalid_alignments.append(alignment) + + print(f"Found {len(valid_alignments)} structures with both DFG and APE motifs") + print(f"Excluded {len(invalid_alignments)} structures without required motifs") + + if len(valid_alignments) == 0: + print("No valid structures found with both DFG and APE motifs.") + return valid_alignments, invalid_alignments + + # Create target directory if it doesn't exist + os.makedirs(target_dir, exist_ok=True) + + # Copy valid structures to target directory + print(f"Copying valid structures to {target_dir}...") + copied_count = 0 + failed_count = 0 + + for alignment in tqdm(valid_alignments, desc="Copying structures with DFG and APE motifs"): + structure_name = alignment.name + + # Search for various file types that might be associated with this structure + possible_extensions = ['.pdb', '.afasta', '.html', '.msf'] + + for ext in possible_extensions: + # Check in subdirectories + for subdir in os.listdir(source_dir): + subdir_path = os.path.join(source_dir, subdir) + if os.path.isdir(subdir_path): + source_file = os.path.join(subdir_path, structure_name + ext) + if os.path.exists(source_file): + # Create corresponding subdirectory in target + target_subdir = os.path.join(target_dir, subdir) + os.makedirs(target_subdir, exist_ok=True) + + target_file = os.path.join(target_subdir, structure_name + ext) + try: + shutil.copy2(source_file, target_file) + copied_count += 1 + except Exception as e: + print(f"Failed to copy {source_file}: {e}") + failed_count += 1 + + print(f"Successfully copied {copied_count} files") + if failed_count > 0: + print(f"Failed to copy {failed_count} files") + + # Save filtered alignments for future use + filtered_pickle_path = os.path.join(target_dir, "filtered_alignments_with_motifs.pkl") + with open(filtered_pickle_path, 'wb') as f: + p.dump(valid_alignments, f) + print(f"Saved {len(valid_alignments)} filtered alignments to {filtered_pickle_path}") + + return valid_alignments, invalid_alignments + + def __getitem__(self, idx): + """Allow indexing of alignment object.""" + return (self.seq1[idx], self.seq2[idx]) + + def __repr__(self): + """String representation of alignment object.""" + return self.name if hasattr(self, 'name') else "analyse_alignment" + + +class visualise_sequence_alignment: + """ + Subclass for visualizing sequence alignments in HTML format. + """ + + def __init__(self, mustang_dir="Results/activation_segments/nonReconstructed_mustang"): + self.mustang_dir = mustang_dir + + def clean_sequence(self, seq_str): + """Remove newlines and convert to single string""" + return ''.join(seq_str.split('\n')).strip() + + def read_afasta_file(self, afasta_file): + """Read an afasta file and return the reference and structure sequences""" + sequences = [] + with open(afasta_file, 'r') as f: + current_id = None + current_seq = [] + for line in f: + line = line.strip() + if line.startswith('>'): + if current_id is not None: + sequences.append((current_id, self.clean_sequence(''.join(current_seq)))) + current_id = line[1:].strip() + current_seq = [] + else: + current_seq.append(line) + if current_id is not None: + sequences.append((current_id, self.clean_sequence(''.join(current_seq)))) + return sequences + + def generate_multi_alignment_html(self, alignment_file, output_file, reference_name="6UAN_chainD"): + """ + Create an HTML visualization of multi-structure 3Di alignment with reference at the top. + + Args: + alignment_file (str): Path to the multi-structure 3Di alignment file (msa_3di.fa) + output_file (str): Output HTML filename + reference_name (str): Name/substring to identify the reference structure + + Returns: + dict: Dictionary with statistics about the alignment + """ + alignment_type = "3Di" + # Read all sequences from the alignment file + sequences = self.read_afasta_file(alignment_file) + + if not sequences: + print(f"Error: No sequences found in {alignment_file}") + return None + + # Find the reference sequence + ref_seq = None + ref_id = None + other_sequences = [] + + for seq_id, seq in sequences: + if reference_name in seq_id: + ref_seq = seq + ref_id = seq_id + else: + other_sequences.append((seq_id, seq)) + + # If reference not found, use first sequence + if ref_seq is None: + print(f"Warning: Reference '{reference_name}' not found. Using first sequence as reference.") + ref_id, ref_seq = sequences[0] + other_sequences = sequences[1:] + + seq_length = len(ref_seq) + + # Generate HTML content + html_content = f""" + + + + Multi-Structure {alignment_type.title()} Alignment + + + +
+

Multi-Structure {alignment_type.title()} Alignment

+

Alignment file: {os.path.basename(alignment_file)}

+
+ +
+

Reference structure: {html.escape(ref_id)}

+

Total structures: {len(other_sequences) + 1}

+

Alignment length: {seq_length} positions

+

Alignment type: {alignment_type}

+
+ +
+ """ + + # Add position markers + html_content += """ +
+
Position
+
+ """ + + for j in range(0, seq_length, 10): + pos = str(j+1) + html_content += f'{pos[0] if pos else " "}' + for k in range(1, min(10, seq_length - j)): + if k < len(pos): + html_content += f'{pos[k]}' + else: + html_content += ' ' + + html_content += """ +
+
+ """ + + # Add reference sequence + html_content += f""" +
+
{html.escape(ref_id[:40] + '...' if len(ref_id) > 40 else ref_id)}
+
+ """ + + for residue in ref_seq: + css_class = 'residue gap' if residue == '-' else 'residue' + html_content += f'{residue}' + + html_content += """ +
+
+ """ + + # Add all other sequences + for i, (struct_id, struct_seq) in enumerate(other_sequences): + html_content += f""" +
+
{html.escape(struct_id[:40] + '...' if len(struct_id) > 40 else struct_id)}
+
+ """ + + for residue in struct_seq: + css_class = 'residue gap' if residue == '-' else 'residue' + html_content += f'{residue}' + + html_content += """ +
+
+ """ + + # Close HTML + html_content += """ +
+ + + """ + + # Write HTML file + with open(output_file, 'w') as f: + f.write(html_content) + + print(f"Multi-structure alignment visualization created: {output_file}") + print(f"Total structures visualized: {len(other_sequences) + 1}") + + return { + 'reference_id': ref_id, + 'n_structures': len(other_sequences) + 1, + 'alignment_length': seq_length, + 'output_file': output_file + } + + def generate_pairwise_alignment_html(self, output_file="pairwise_alignments.html"): + """ + Create a visualization where each structure sequence is shown with its + corresponding reference sequence above it (as in each .afasta file). + + Args: + output_file (str): Output HTML filename + """ + # Find all .afasta files + afasta_files = sorted(glob.glob(os.path.join(self.mustang_dir, "*/*.afasta"))) + + # Process all alignment files + alignments = [] + + for afasta_file in afasta_files: + sequences = self.read_afasta_file(afasta_file) + + # Skip if we don't have at least 2 sequences + if len(sequences) < 2: + print(f"Warning: Skipping {afasta_file} - not enough sequences") + continue + + # Get reference and structure sequences + ref_id, ref_seq = sequences[0] + struct_id, struct_seq = sequences[1] + + # Add to our alignments list + alignments.append({ + 'file': os.path.basename(afasta_file), + 'reference': { + 'id': ref_id, + 'seq': ref_seq, + 'ungapped': len(ref_seq.replace('-', '')) + }, + 'structure': { + 'id': struct_id, + 'seq': struct_seq, + 'ungapped': len(struct_seq.replace('-', '')) + } + }) + + # Generate HTML content + html_content = """ + + + + Pairwise MUSTANG Alignments + + + +

Pairwise MUSTANG Alignments

+

Each alignment is shown with the reference sequence above the structure sequence, exactly as in the original .afasta files.

+ """ + + # Add each pairwise alignment + for i, alignment in enumerate(alignments): + html_content += f""" +
+
+

Alignment #{i+1}: {alignment['file']}

+

Reference: {alignment['reference']['id']} ({alignment['reference']['ungapped']} residues)

+

Structure: {alignment['structure']['id']} ({alignment['structure']['ungapped']} residues)

+
+
+ +
+
Position
+
+ """ + + # Add position markers + seq_length = len(alignment['reference']['seq']) + for j in range(0, seq_length, 10): + pos = str(j+1) + html_content += f'{pos[0]}' + for k in range(1, len(pos)): + html_content += f'{pos[k]}' + for k in range(len(pos), 10): + html_content += f' ' + + html_content += """ +
+
+ """ + + # Add reference sequence + html_content += f""" +
+
{html.escape(alignment['reference']['id'])}
+
+ """ + + for residue in alignment['reference']['seq']: + html_content += f'{residue}' + + html_content += """ +
+
+ """ + + # Add structure sequence + html_content += f""" +
+
{html.escape(alignment['structure']['id'])}
+
+ """ + + for residue in alignment['structure']['seq']: + html_content += f'{residue}' + + html_content += """ +
+
+
+
+ """ + + # Close HTML + html_content += """ + + + """ + + # Write HTML file + with open(output_file, 'w') as f: + f.write(html_content) + + print(f"Pairwise alignment visualization created: {output_file}") + print(f"Total alignments visualized: {len(alignments)}") + + return alignments \ No newline at end of file diff --git a/autoencoder_workflow.py b/autoencoder_workflow.py new file mode 100644 index 0000000..77e442f --- /dev/null +++ b/autoencoder_workflow.py @@ -0,0 +1,789 @@ +""" +Autoencoder Workflow for Protein Structure Analysis + +This module provides a class-based workflow for training and analyzing +protein structures using an autoencoder model. +""" + +import os +import glob +import torch +import pandas as pd +import numpy as np +import matplotlib.pyplot as plt +from matplotlib.colors import BoundaryNorm, ListedColormap +import MDAnalysis as mda +import MDAnalysis.analysis.rms as rms +from sklearn.cluster import HDBSCAN +from sklearn.metrics import silhouette_score + +import sys +sys.path.insert(0, os.path.join(os.path.abspath(os.pardir), 'src')) +from molearn.data import PDBData +from molearn.trainers import Trainer +from molearn.models.small_foldingnet import Small_AutoEncoder +from molearn.analysis.analyser import MolearnAnalysis +from molearn.analysis import MolearnGUI + +from utilities import ifnotmake + + +class AutoencoderWorkflow: + """ + A workflow class for training and analyzing protein structures using autoencoders. + """ + + def __init__(self, folder_name, output_base_dir, manual_seed=25, batch_size=8, + validation_split=0.1, device=None, processes=4): + """ + Initialize the AutoencoderWorkflow. + + Args: + folder_name (str): Path to folder containing PDB files + output_base_dir (str): Base directory for all output files + manual_seed (int): Random seed for reproducibility + batch_size (int): Batch size for training + validation_split (float): Fraction of data for validation + device (str or torch.device): Device to use ('cuda' or 'cpu') + processes (int): Number of processes for parallel processing + """ + self.folder_name = folder_name + self.output_base_dir = output_base_dir + self.manual_seed = manual_seed + self.batch_size = batch_size + self.validation_split = validation_split + self.device = device or torch.device('cuda' if torch.cuda.is_available() else 'cpu') + self.processes = processes + + # Setup paths + self.combined_file_path = os.path.join(folder_name, 'combined.pdb') + self.checkpoint_dir = output_base_dir # Checkpoints are in the base directory + self.log_dir = os.path.join(output_base_dir, 'xbb_foldingnet_checkpoints') + self.get_dataset_dir = os.path.join(output_base_dir, 'getDatasetTrial') + self.decoded_train_dir = os.path.join(output_base_dir, 'decoded_train') + self.decoded_valid_dir = os.path.join(output_base_dir, 'decoded_valid') + self.labeled_train_dir = os.path.join(output_base_dir, 'hdbscan_labels_train') + self.labeled_valid_dir = os.path.join(output_base_dir, 'hdbscan_labels_valid') + + # Initialize attributes + self.data = None + self.trainer = None + self.net = None + self.MA = None + self.data_train = None + self.data_valid = None + self.train_indices = None + self.valid_indices = None + self.labels_train = None + self.labels_valid = None + + def prepare_data(self, atom_selection=['CA', 'C', 'N', 'CB', 'O']): + """ + Prepare and combine PDB files into a single combined.pdb file. + + Args: + atom_selection (list): List of atom names to select + """ + # Get sorted list of all files excluding combined.pdb + files = sorted([ + f for f in os.listdir(self.folder_name) + if os.path.isfile(os.path.join(self.folder_name, f)) and f != 'combined.pdb' + ]) + + # Create combined.pdb file + with open(self.combined_file_path, 'w') as combined_file: + for i, filename in enumerate(files): + file_path = os.path.join(self.folder_name, filename) + + # Read content while filtering out lines starting with "MODEL" or "END" + with open(file_path, 'r') as file: + lines = file.readlines() + lines = [line for line in lines if not line.startswith(("MODEL", "END"))] + + # Write MODEL, lines, and ENDMDL + combined_file.write(f'MODEL {i}\n') + combined_file.writelines(lines) + combined_file.write('ENDMDL\n') + + combined_file.write('END\n') + + # Import combined.pdb + self.data = PDBData() + self.data.import_pdb(filename=self.combined_file_path) + self.data.fix_terminal() + self.data.atomselect(atoms=atom_selection) + self.data.prepare_dataset() + + print(f"Loaded {len(self.data._mol.trajectory)} structures") + + def train(self, network_class=Small_AutoEncoder, max_epochs=32, patience=32): + """ + Train the autoencoder model. + + Args: + network_class: Network class to use (default: Small_AutoEncoder) + max_epochs (int): Maximum number of epochs per training cycle + patience (int): Number of epochs without improvement before stopping + """ + self.trainer = Trainer(device=self.device) + self.trainer.set_data(self.data, batch_size=self.batch_size, + validation_split=self.validation_split, + manual_seed=self.manual_seed) + self.trainer.set_autoencoder(network_class, out_points=self.data.dataset.shape[-1]) + self.trainer.prepare_optimiser() + + # Training loop with patience + runkwargs = dict( + log_filename='log_file.dat', + log_folder=self.log_dir, + checkpoint_folder=self.checkpoint_dir, + ) + + ifnotmake(self.log_dir) + ifnotmake(self.checkpoint_dir) + + best = 1e24 + while True: + self.trainer.run(max_epochs=max_epochs + self.trainer.epoch, **runkwargs) + if not best > self.trainer.best: + break + best = self.trainer.best + + print(f'Training complete. Best loss: {self.trainer.best}, Best file: {self.trainer.best_name}') + + def load_checkpoint(self, checkpoint_pattern=None): + """ + Load a trained checkpoint. + + Args: + checkpoint_pattern (str): Glob pattern for checkpoint files (default: all .ckpt files) + """ + if checkpoint_pattern is None: + checkpoint_pattern = os.path.join(self.checkpoint_dir, 'checkpoint_*.ckpt') + + matching_files = sorted(glob.glob(checkpoint_pattern)) + + if len(matching_files) == 0: + raise FileNotFoundError(f"No files matched the pattern: {checkpoint_pattern}") + + networkfile = matching_files[0] + checkpoint = torch.load(networkfile, map_location=torch.device('cpu')) + + self.net = Small_AutoEncoder(**checkpoint['network_kwargs']) + self.net.load_state_dict(checkpoint['model_state_dict']) + + print(f"Loaded checkpoint from: {networkfile}") + print(f"Network kwargs: {checkpoint['network_kwargs']}") + + def setup_analysis(self, atom_selection=['CA', 'C', 'N', 'CB', 'O']): + """ + Setup the MolearnAnalysis object with training and validation datasets. + Automatically prepares data if not already loaded. + + Args: + atom_selection (list): List of atom names to select for data preparation + """ + if self.data is None: + self.prepare_data(atom_selection=atom_selection) + + if self.net is None: + raise ValueError("Model not loaded. Call load_checkpoint() first.") + + self.MA = MolearnAnalysis() + self.MA.set_network(self.net) + + # Get training and validation splits (PDBData objects for MA) + data_train_pdb, data_valid_pdb = self.data.split(manual_seed=self.manual_seed) + self.MA.set_dataset("training", data_train_pdb) + self.MA.set_dataset("validation", data_valid_pdb) + + # Get the actual tensor datasets for computing indices + data_train, data_valid = self.data.get_datasets(manual_seed=self.manual_seed) + + # Store as class attributes + self.data_train, self.data_valid = data_train, data_valid + + # Get indices + indices = self.data.indices.numpy() + n_train = data_train.shape[0] + self.train_indices = indices[:n_train] + self.valid_indices = indices[n_train:] + + # Set batch size and processes + self.MA.batch_size = self.batch_size + self.MA.processes = self.processes + + def extract_dataset(self): + """ + Extract dataset structures to individual PDB files. + """ + ifnotmake(self.get_dataset_dir) + + for i, index in enumerate(self.train_indices): + self.data._mol.trajectory[index] + self.data._mol.select_atoms("name CA").write( + os.path.join(self.get_dataset_dir, f's{i}.pdb') + ) + + def decode_structures(self): + """ + Encode and decode training and validation structures. + """ + # Decode training set + ifnotmake(self.decoded_train_dir) + latent_coords_train = self.MA.get_encoded('training') + self.MA.generate(latent_coords_train.numpy().reshape( + 1, len(latent_coords_train), 2), self.decoded_train_dir, relax=False) + + # Decode validation set + ifnotmake(self.decoded_valid_dir) + latent_coords_valid = self.MA.get_encoded('validation') + self.MA.generate(latent_coords_valid.numpy().reshape( + 1, len(latent_coords_valid), 2), self.decoded_valid_dir, relax=False) + + def calculate_errors(self, save_prefix='_foldingnet_checkpoint'): + """ + Calculate reconstruction errors and save to CSV files. + + Args: + save_prefix (str): Prefix for output files + """ + # Get errors + err_train = list(self.MA.get_error('training', align=False)) + err_valid = list(self.MA.get_error('validation', align=False)) + + # Save to CSV + df_err_train = pd.DataFrame(err_train, columns=['err_train']) + df_err_train.to_csv( + os.path.join(self.output_base_dir, f'err_train_{save_prefix}.csv'), + index=False + ) + + df_err_valid = pd.DataFrame(err_valid, columns=['err_test']) + df_err_valid.to_csv( + os.path.join(self.output_base_dir, f'err_valid_{save_prefix}.csv'), + index=False + ) + + return err_train, err_valid + + def rename_files(self): + """ + Rename generic s{i}.pdb files to original filenames and create mapping CSVs. + """ + files = sorted([ + f for f in os.listdir(self.folder_name) + if os.path.isfile(os.path.join(self.folder_name, f)) and f != 'combined.pdb' + ]) + + # Training set + mapping_path = os.path.join(self.output_base_dir, 'train_index_mapping.csv') + with open(mapping_path, 'w') as f: + f.write("loop_index,train_index,pdb_filename\n") + for i, index in enumerate(self.train_indices): + f.write(f"{i},{index},{files[index]}\n") + + # Validation set + mapping_path = os.path.join(self.output_base_dir, 'valid_index_mapping.csv') + with open(mapping_path, 'w') as f: + f.write("loop_index,valid_index,pdb_filename\n") + for i, index in enumerate(self.valid_indices): + f.write(f"{i},{index},{files[index]}\n") + + # Rename files + self._rename_files_set('train', files, self.get_dataset_dir, + self.decoded_train_dir) + self._rename_files_set('valid', files, self.get_dataset_dir, + self.decoded_valid_dir) + + def _rename_files_set(self, set_type, files, source_dir, decoded_dir): + """Helper method to rename files for a given set.""" + indices = self.train_indices if set_type == 'train' else self.valid_indices + + for i, index in enumerate(indices): + original_filename = files[index] + + # Rename in source directory + old_file = os.path.join(source_dir, f's{i}.pdb') + new_file = os.path.join(source_dir, original_filename) + if os.path.exists(old_file): + os.rename(old_file, new_file) + + # Rename in decoded directory + old_file_decoded = os.path.join(decoded_dir, f's{i}.pdb') + new_file_decoded = os.path.join(decoded_dir, original_filename) + if os.path.exists(old_file_decoded): + os.rename(old_file_decoded, new_file_decoded) + + def scan_error_landscape(self, grid_size=30, save_prefix='_foldingnet_checkpoint'): + """ + Scan the latent space to build an error landscape. + + Args: + grid_size (int): Size of the grid (grid_size x grid_size) + save_prefix (str): Prefix for output files + """ + self.MA.setup_grid(grid_size) + landscape_err_latent, landscape_err_3d, xaxis, yaxis = self.MA.scan_error() + + # Save results + pd.DataFrame(landscape_err_latent).to_csv( + os.path.join(self.output_base_dir, f'landscape_err_latent_{save_prefix}.csv'), + index=False + ) + pd.DataFrame(landscape_err_3d).to_csv( + os.path.join(self.output_base_dir, f'landscape_err_3d_{save_prefix}.csv'), + index=False + ) + pd.DataFrame(xaxis).to_csv( + os.path.join(self.output_base_dir, f'landscape_err_xaxis_{save_prefix}.csv'), + index=False + ) + pd.DataFrame(yaxis).to_csv( + os.path.join(self.output_base_dir, f'landscape_err_yaxis_{save_prefix}.csv'), + index=False + ) + + def extract_encoded_coordinates(self, save_prefix='_foldingnet_checkpoint'): + """ + Extract encoded latent coordinates for training and validation sets. + + Args: + save_prefix (str): Prefix for output files + """ + with torch.no_grad(): + z_train = self.net.encode(self.data_train.float()) + z_valid = self.net.encode(self.data_valid.float()) + + z_train_np = z_train.data.cpu().numpy()[:, :, 0] + z_valid_np = z_valid.data.cpu().numpy()[:, :, 0] + + pd.DataFrame(z_train_np).to_csv( + os.path.join(self.output_base_dir, + 'landscape_encoded_train_coordinates.csv'), + index=False + ) + pd.DataFrame(z_valid_np).to_csv( + os.path.join(self.output_base_dir, + 'landscape_encoded_valid_coordinates.csv'), + index=False + ) + + def perform_clustering(self, min_cluster_size_list=[2, 5, 10, 20, 30, 35, 40], + min_samples_list=[None, 1, 5, 10, 20, 30, 35, 40], + best_min_cluster_size=2, best_min_samples=2): + """ + Perform HDBSCAN clustering on encoded coordinates. + + Args: + min_cluster_size_list (list): List of min_cluster_size values to try + min_samples_list (list): List of min_samples values to try + best_min_cluster_size (int): Selected min_cluster_size for final clustering + best_min_samples (int): Selected min_samples for final clustering + """ + # Load encoded coordinates + train_coords_file = os.path.join(self.output_base_dir, + 'landscape_encoded_train_coordinates.csv') + valid_coords_file = os.path.join(self.output_base_dir, + 'landscape_encoded_valid_coordinates.csv') + + X_train = pd.read_csv(train_coords_file, header=0).to_numpy() + X_valid = pd.read_csv(valid_coords_file, header=0).to_numpy() + + # Parameter search + best_score = -1 + best_params = (None, None) + results = [] + + for min_cluster_size in min_cluster_size_list: + for min_samples in min_samples_list: + hdb = HDBSCAN(min_cluster_size=min_cluster_size, min_samples=min_samples) + labels_train = hdb.fit_predict(X_train) + + unique_labels = set(labels_train) + if len(unique_labels) < 2: + score = float('nan') + n_clusters = 0 + else: + score = silhouette_score(X_train, labels_train) + n_clusters = len(unique_labels) - (1 if -1 in unique_labels else 0) + + if score > best_score: + best_score = score + best_params = (min_cluster_size, min_samples) + + results.append((min_cluster_size, min_samples, score, n_clusters)) + + # Print results + df_results = pd.DataFrame(results, columns=[ + 'min_cluster_size', 'min_samples', 'silhouette_score', 'num_clusters' + ]) + print(df_results) + print(f"\nBest Silhouette Score: {best_score:0.3f}") + print(f"Best Parameters: min_cluster_size={best_params[0]}, min_samples={best_params[1]}") + + # Perform final clustering with best parameters + hdb = HDBSCAN(min_cluster_size=best_min_cluster_size, + min_samples=best_min_samples) + self.labels_train = hdb.fit_predict(X_train) + self.labels_valid = hdb.fit_predict(X_valid) + + def organize_by_clusters(self): + """ + Organize structures into subdirectories based on cluster labels. + """ + files = sorted([ + f for f in os.listdir(self.folder_name) + if os.path.isfile(os.path.join(self.folder_name, f)) and f != 'combined.pdb' + ]) + + # Organize training set + train_mapping_file = os.path.join(self.output_base_dir, 'train_index_mapping.csv') + self._organize_set(train_mapping_file, self.labels_train, + self.labeled_train_dir, files) + + # Organize validation set + valid_mapping_file = os.path.join(self.output_base_dir, 'valid_index_mapping.csv') + self._organize_set(valid_mapping_file, self.labels_valid, + self.labeled_valid_dir, files) + + def _organize_set(self, mapping_file, labels, output_dir, files): + """Helper method to organize files for a given set.""" + ifnotmake(output_dir) + + import shutil + + with open(mapping_file, 'r') as f: + header = next(f).strip() + + for line in f: + line = line.strip() + if not line: + continue + + parts = line.split(',') + loop_index = int(parts[0]) + pdb_filename = parts[2] + + # Extract PDB code (first 4 letters) + pdb_code_4 = pdb_filename[:4] + + # Get cluster label + label = labels[loop_index] + + # Determine subfolder + subfolder = "noise" if label == -1 else f"cluster_{label}" + label_folder = os.path.join(output_dir, subfolder) + ifnotmake(label_folder) + + # Find and copy matching file + for fname in os.listdir(self.get_dataset_dir): + if fname.startswith(pdb_code_4): + src = os.path.join(self.get_dataset_dir, fname) + dst = os.path.join(label_folder, fname) + if os.path.isfile(src): + shutil.copy2(src, dst) + + def load_external_labels(self, pca_labels_file, label_column='ClusterLabel', + filename_column='FullName'): + """ + Load cluster labels from external source (e.g., PCA clustering results). + + Args: + pca_labels_file (str): Path to CSV file with cluster labels + label_column (str): Name of column containing cluster labels + filename_column (str): Name of column containing PDB filenames + + Returns: + tuple: (labels_train, labels_valid) arrays of cluster labels + """ + # Read PCA labels - skip comment lines and read header + with open(pca_labels_file, 'r') as f: + lines = f.readlines() + + # Find the header line (starts with #) + header_line = None + data_start = 0 + for i, line in enumerate(lines): + if line.startswith('#'): + header_line = line[1:].strip() # Remove # and whitespace + data_start = i + 1 + break + + if header_line: + # Read CSV with proper header + df_pca = pd.read_csv(pca_labels_file, skiprows=data_start, header=None, + names=header_line.split(',')) + else: + # No header found, read normally + df_pca = pd.read_csv(pca_labels_file) + + print(f"Loaded PCA labels file with columns: {list(df_pca.columns)}") + + # Get list of files in order + files = sorted([ + f for f in os.listdir(self.folder_name) + if os.path.isfile(os.path.join(self.folder_name, f)) and f != 'combined.pdb' + ]) + + # Create mapping from filename to label + filename_to_label = {} + for _, row in df_pca.iterrows(): + filename = row[filename_column] + # Ensure .pdb extension + if not filename.endswith('.pdb'): + filename = filename + '.pdb' + filename_to_label[filename] = int(row[label_column]) + + # Map labels to train and validation indices + labels_train = [] + missing_train = [] + for idx in self.train_indices: + fname = files[idx] + if fname in filename_to_label: + labels_train.append(filename_to_label[fname]) + else: + labels_train.append(-1) + missing_train.append(fname) + + labels_valid = [] + missing_valid = [] + for idx in self.valid_indices: + fname = files[idx] + if fname in filename_to_label: + labels_valid.append(filename_to_label[fname]) + else: + labels_valid.append(-1) + missing_valid.append(fname) + + labels_train = np.array(labels_train) + labels_valid = np.array(labels_valid) + + # Report missing files + if missing_train: + print(f"WARNING: {len(missing_train)} training files not found in PCA labels:") + for fname in missing_train[:5]: # Show first 5 + print(f" - {fname}") + if len(missing_train) > 5: + print(f" ... and {len(missing_train) - 5} more") + + if missing_valid: + print(f"WARNING: {len(missing_valid)} validation files not found in PCA labels:") + for fname in missing_valid[:5]: # Show first 5 + print(f" - {fname}") + if len(missing_valid) > 5: + print(f" ... and {len(missing_valid) - 5} more") + + # Store labels + self.labels_train = labels_train + self.labels_valid = labels_valid + + print(f"Loaded external labels from {pca_labels_file}") + print(f"Training set: {len(labels_train)} structures") + print(f"Validation set: {len(labels_valid)} structures") + print(f"Unique labels in training: {np.unique(labels_train)}") + print(f"Unique labels in validation: {np.unique(labels_valid)}") + + return labels_train, labels_valid + + def load_kincore_labels(self, kincore_file='Results/dunbrack_assignments/kinase_conformation_assignments.csv'): + """ + Load activation state labels from KinCore classification file. + + Args: + kincore_file (str): Path to the KinCore classification CSV file + + Returns: + tuple: (labels_train, labels_valid) arrays of activation state labels + 0 = Inactive, 1 = Active + """ + # Load KinCore assignments + kincore_df = pd.read_csv(kincore_file) + + # Create mapping from pdb_code to activation state + # Active: "Active conformation (Type I)" -> 1 + # Inactive: anything else -> 0 + activation_map = {} + for _, row in kincore_df.iterrows(): + pdb_code = row['pdb_code'] + description = row['conformation_description'] + if 'Active' in str(description): + activation_map[pdb_code] = 1 # Active + else: + activation_map[pdb_code] = 0 # Inactive + + # Get list of files from folder + files = sorted(glob.glob(os.path.join(self.folder_name, '*.pdb'))) + files = [os.path.basename(f).replace('.pdb', '') for f in files] + + # Map to activation labels + labels_train = [] + for idx in self.train_indices: + fname = files[idx] + if fname in activation_map: + labels_train.append(activation_map[fname]) + elif fname + '.pdb' in activation_map: + labels_train.append(activation_map[fname + '.pdb']) + else: + labels_train.append(0) # Default to inactive + + labels_valid = [] + for idx in self.valid_indices: + fname = files[idx] + if fname in activation_map: + labels_valid.append(activation_map[fname]) + elif fname + '.pdb' in activation_map: + labels_valid.append(activation_map[fname + '.pdb']) + else: + labels_valid.append(0) # Default to inactive + + labels_train = np.array(labels_train) + labels_valid = np.array(labels_valid) + + # Store as activation labels (separate from cluster labels) + self.activation_labels_train = labels_train + self.activation_labels_valid = labels_valid + + print(f"Loaded KinCore activation labels from {kincore_file}") + print(f"Training set: Active={sum(labels_train == 1)}, Inactive={sum(labels_train == 0)}") + print(f"Validation set: Active={sum(labels_valid == 1)}, Inactive={sum(labels_valid == 0)}") + + return labels_train, labels_valid + + def plot_latent_space(self, labels=None, title="Latent Space Projection", + output_file=None, show_train=True, show_valid=True, + colormap='tab10', alpha=0.7, s=50, + save_prefix='_foldingnet_checkpoint', vmin=0., vmax=10., + activation_colors=None): + """ + Plot the latent space projection colored by cluster labels with RMSD landscape background. + + Args: + labels (tuple or None): Tuple of (labels_train, labels_valid). + If None, uses self.labels_train and self.labels_valid + title (str): Plot title + output_file (str): Path to save figure. If None, displays plot + show_train (bool): Whether to show training data + show_valid (bool): Whether to show validation data + colormap (str): Matplotlib colormap name for scatter points + alpha (float): Point transparency + s (float): Point size + save_prefix (str): Prefix used when saving landscape data + vmin (float): Minimum value for RMSD colorbar + vmax (float): Maximum value for RMSD colorbar + activation_colors (list or None): List of colors for activation states + [inactive_color, active_color]. If provided, + creates a custom colormap. + + Returns: + tuple: (fig, axes) matplotlib figure and axes objects + """ + # Load encoded coordinates + train_coords_file = os.path.join(self.output_base_dir, + 'landscape_encoded_train_coordinates.csv') + valid_coords_file = os.path.join(self.output_base_dir, + 'landscape_encoded_valid_coordinates.csv') + + X_train = pd.read_csv(train_coords_file, header=0).to_numpy() + X_valid = pd.read_csv(valid_coords_file, header=0).to_numpy() + + x_encoded_train = X_train[:, 0] + y_encoded_train = X_train[:, 1] + x_encoded_valid = X_valid[:, 0] + y_encoded_valid = X_valid[:, 1] + + # Load RMSD landscape data + df_z = pd.read_csv(os.path.join(self.output_base_dir, + f'landscape_err_3d_{save_prefix}.csv'), header=0).to_numpy() + df_x = pd.read_csv(os.path.join(self.output_base_dir, + f'landscape_err_xaxis_{save_prefix}.csv'), header=0).to_numpy().flatten() + df_y = pd.read_csv(os.path.join(self.output_base_dir, + f'landscape_err_yaxis_{save_prefix}.csv'), header=0).to_numpy().flatten() + + # Get labels + if labels is None: + if self.labels_train is None or self.labels_valid is None: + raise ValueError("No labels provided and no labels stored in workflow.") + labels_train = self.labels_train + labels_valid = self.labels_valid + else: + labels_train, labels_valid = labels + + # Verify sizes match + print(f"Data sizes - Train: coords={len(X_train)}, labels={len(labels_train)}") + print(f"Data sizes - Valid: coords={len(X_valid)}, labels={len(labels_valid)}") + + if len(X_train) != len(labels_train): + raise ValueError( + f"Size mismatch for training data: {len(X_train)} coordinates " + f"but {len(labels_train)} labels" + ) + if len(X_valid) != len(labels_valid): + raise ValueError( + f"Size mismatch for validation data: {len(X_valid)} coordinates " + f"but {len(labels_valid)} labels" + ) + + # Create figure with 2 square subplots + fig = plt.figure(figsize=(8, 8)) + + # Prepare discrete color boundaries (same as PCA) + n_clusters = len(np.unique(np.concatenate([labels_train, labels_valid]))) + bounds = list(range(n_clusters + 1)) + norm_bound = BoundaryNorm(bounds, ncolors=n_clusters, clip=True) + + # Use custom colormap for activation states if provided + if activation_colors is not None: + scatter_cmap = ListedColormap(activation_colors) + else: + scatter_cmap = colormap + + # Create 2 square subplots - specify the position + ax1 = fig.add_axes([0.0, 0.1, 0.35, 0.35]) + ax1.imshow(df_z, cmap='viridis', vmin=vmin, vmax=vmax, + extent=[np.min(df_x), np.max(df_x), np.min(df_y), np.max(df_y)]) + if show_train: + ax1.scatter(x_encoded_train, y_encoded_train, c=labels_train, + marker='.', cmap=scatter_cmap, norm=norm_bound) + + ax2 = fig.add_axes([0.38, 0.1, 0.35, 0.35]) + im = ax2.imshow(df_z, cmap='viridis', vmin=vmin, vmax=vmax, + extent=[np.min(df_x), np.max(df_x), np.min(df_y), np.max(df_y)]) + if show_valid: + ax2.scatter(x_encoded_valid, y_encoded_valid, c=labels_valid, + marker='.', cmap=scatter_cmap, norm=norm_bound) + + # Create colorbar axis for RMSD + cbar_ax = fig.add_axes([0.755, 0.1, 0.02, 0.35]) + cbar_ax.tick_params(left=False, labelleft=False, right=True, labelright=True, + labelbottom=False, bottom=False) + + # Create colorbar + cbar = fig.colorbar(im, cax=cbar_ax, label='RMSD [$\AA$]') + cbar_ticks = np.linspace(vmin, vmax, 7) + cbar.set_ticks(cbar_ticks) + cbar.set_ticklabels([f'{tick:.0f}' for tick in cbar_ticks]) + + # Set axes properties + ax1.tick_params(direction='inout', labelbottom=True, top=False, bottom=True) + ax2.tick_params(direction='inout', labelbottom=True, top=False, bottom=True, + left=False, labelleft=False) + + # Set labels + ax1.set_xlabel('Latent vector 1') + ax1.set_ylabel('Latent vector 2') + ax2.set_xlabel('Latent vector 1') + + # Set titles + ax1.set_title('Training dataset') + ax2.set_title('Validation dataset') + + # Save or show + if output_file: + plt.savefig(os.path.join(self.output_base_dir, output_file), dpi=300, bbox_inches='tight') + print(f"Saved latent space plot to {os.path.join(self.output_base_dir, output_file)}") + else: + plt.show() + + return fig, (ax1, ax2) + diff --git a/ca_stripper.py b/ca_stripper.py new file mode 100644 index 0000000..725ead8 --- /dev/null +++ b/ca_stripper.py @@ -0,0 +1,1110 @@ +#!/usr/bin/env python3 +""" +CA Stripper Class + +This module provides a class-based approach for stripping protein structures to CA atoms +with specific focus on DFG-APE motif regions. +""" + +import os +import MDAnalysis as mda +from Bio.PDB import PDBParser, PPBuilder +from glob import glob +from tqdm import tqdm +import numpy as np +import pandas as pd +import matplotlib.pyplot as plt +from mpl_toolkits.mplot3d import Axes3D +import shutil + + +class CAStripper: + """ + A class for stripping protein structures to CA atoms with motif-based region extraction. + """ + + def __init__(self, motifs=None): + """ + Initialize the CAStripper class. + + Parameters: + ----------- + motifs : list of str, optional + List of motifs to search for (default: ['DFG', 'APE']) + """ + self.motifs = motifs or ['DFG', 'APE'] + print(f"CAStripper initialized with motifs: {self.motifs}") + + def extract_sequence_and_residue_numbers(self, pdb_file): + """ + Extract sequence and corresponding PDB residue numbers from atomic coordinates + for the first chain found in the PDB file. + + Parameters: + ----------- + pdb_file : str + Path to the PDB file + + Returns: + -------- + tuple + (sequence, residue_numbers) where sequence is str and residue_numbers is list + """ + parser = PDBParser(QUIET=True) + structure = parser.get_structure('PDB', pdb_file) + + for model in structure: + for chain in model: + ppb = PPBuilder() + sequence = '' + residue_numbers = [] + + for pp in ppb.build_peptides(chain): + sequence += pp.get_sequence() + # Get the actual residue numbers from the PDB + for residue in pp: + residue_numbers.append(residue.get_id()[1]) # residue.get_id()[1] gives the residue number + return str(sequence), residue_numbers + return None, None + + def find_motif_indices(self, seq, motif): + """ + Find the indices of a motif in a sequence. + + Parameters: + ----------- + seq : str + Protein sequence + motif : str + Motif to search for + + Returns: + -------- + tuple or None + (start_index, end_index) if motif found, None otherwise + """ + index = seq.find(motif) + if index == -1: + return None + return index, index + len(motif) + + def find_all_motifs(self, seq): + """ + Find all configured motifs in a sequence. + + Parameters: + ----------- + seq : str + Protein sequence + + Returns: + -------- + dict + Dictionary with motif names as keys and (start, end) tuples as values + """ + motif_indices = {} + for motif in self.motifs: + indices = self.find_motif_indices(seq, motif) + if indices: + motif_indices[motif] = indices + return motif_indices + + def get_motif_region_bounds(self, motif_indices): + """ + Get the start and end bounds that encompass all found motifs. + + Parameters: + ----------- + motif_indices : dict + Dictionary with motif names as keys and (start, end) tuples as values + + Returns: + -------- + tuple + (start_residue, end_residue) encompassing all motifs + """ + if not motif_indices: + return None, None + + all_starts = [indices[0] for indices in motif_indices.values()] + all_ends = [indices[1] for indices in motif_indices.values()] + + start_residue = min(all_starts) + end_residue = max(all_ends) + + return start_residue, end_residue + + def strip_to_ca_atoms(self, pdb_path, start_residue, end_residue, residue_numbers): + """ + Load PDB, extract CA atoms for residues in the specified slice, + and return an MDAnalysis Universe object with just those atoms. + + Parameters: + ----------- + pdb_path : str + Path to the PDB file + start_residue : int + Starting residue index (0-based, sequence position) + end_residue : int + Ending residue index (0-based, sequence position, exclusive) + residue_numbers : list + List of actual PDB residue numbers corresponding to sequence positions + + Returns: + -------- + mda.Universe + Universe object with only CA atoms from the specified range + """ + u = mda.Universe(pdb_path) + print(f"Loaded PDB: {pdb_path}") + + # Map sequence indices to actual PDB residue numbers + # start_residue and end_residue are sequence indices + # residue_numbers[i] gives the actual PDB residue number for sequence position i + start_pdb_resid = residue_numbers[start_residue] + end_pdb_resid = residue_numbers[end_residue - 1] # end_residue is exclusive, so -1 + + print(f"Sequence indices: {start_residue} to {end_residue-1}") + print(f"PDB residue numbers: {start_pdb_resid} to {end_pdb_resid}") + + # Extract CA atoms using actual PDB residue numbers + # Build selection string that includes all residues in the range + ca_atoms = u.select_atoms(f"name CA and resid {start_pdb_resid}:{end_pdb_resid}") + print(f"Selected {len(ca_atoms)} CA atoms from PDB residues {start_pdb_resid} to {end_pdb_resid}") + + # Create a new universe with only the selected CA atoms + ca_universe = mda.Merge(ca_atoms) + return ca_universe + + def process_single_structure(self, pdb_file, target_dir): + """ + Process a single PDB file to extract motif regions and strip to CA atoms. + + Parameters: + ----------- + pdb_file : str + Path to the PDB file to process + target_dir : str + Directory to save stripped PDB files + + Returns: + -------- + bool + True if successful, False otherwise + """ + try: + # Extract sequence and residue numbers + seq, residue_numbers = self.extract_sequence_and_residue_numbers(pdb_file) + if seq is None or residue_numbers is None: + print(f"Skipping {pdb_file} due to inability to extract sequence and residue numbers.") + return False + + print(f"Sequence for {os.path.basename(pdb_file)}: {seq}") + + # Find all motifs in the sequence + motif_indices = self.find_all_motifs(seq) + print(f"Found motifs: {motif_indices}") + + if not motif_indices: + print(f"Skipping {pdb_file} due to missing required motifs.") + return False + + # Determine start and end residues (using residue indices, not PDB numbers) + start_residue, end_residue = self.get_motif_region_bounds(motif_indices) + + if start_residue is None or end_residue is None: + print(f"Skipping {pdb_file} due to invalid motif bounds.") + return False + + print(f"Start residue index: {start_residue}, End residue index: {end_residue}") + + # Strip to CA atoms (passing residue_numbers to map sequence indices to PDB residue numbers) + stripped = self.strip_to_ca_atoms(pdb_file, start_residue, end_residue, residue_numbers) + + # Save stripped PDB + output_file = os.path.join(target_dir, os.path.basename(pdb_file)) + stripped.atoms.write(output_file) + print(f"Saved stripped PDB to: {output_file}") + + return True + + except Exception as e: + print(f"Error processing {pdb_file}: {e}") + return False + + def process_directory(self, input_dir, output_dir): + """ + Process all PDB files in the input directory to extract motif regions and strip to CA atoms. + + Parameters: + ----------- + input_dir : str + Directory containing PDB files to process + output_dir : str + Directory to save stripped PDB files + + Returns: + -------- + str + Path to the output directory + """ + # Ensure output directory exists + os.makedirs(output_dir, exist_ok=True) + + print(f"\n{'#'*80}") + print(f"PROCESSING STRUCTURES FOR CA STRIPPING") + print(f"{'#'*80}") + print(f"Input: {input_dir}") + print(f"Output: {output_dir}") + print(f"Motifs: {self.motifs}") + + # Find all PDB files in input directory + pdb_files = glob(os.path.join(input_dir, "*.pdb")) + print(f"Found {len(pdb_files)} PDB files to process") + + if not pdb_files: + print("No PDB files found in input directory!") + return output_dir + + # Process each PDB file + successful_count = 0 + for pdb_file in tqdm(pdb_files, desc="Processing PDB files"): + print(f"\nProcessing: {os.path.basename(pdb_file)}") + if self.process_single_structure(pdb_file, output_dir): + successful_count += 1 + + print(f"\n{'#'*80}") + print(f"STRIPPING COMPLETE") + print(f"{'#'*80}") + print(f"Successfully processed {successful_count}/{len(pdb_files)} structures") + print(f"Results saved to: {output_dir}") + + return output_dir + + def strip_to_ca(self, input_dir="Results/activation_segments/reconstructed_mustang_ends/", + output_dir="Results/activation_segments/CA_segments/reconstructed_endsAlignment"): + """ + Convenience method to process all PDB files in the input directory. + + Parameters: + ----------- + input_dir : str + Directory containing PDB files to process + output_dir : str + Directory to save stripped PDB files + + Returns: + -------- + str + Path to the output directory + """ + return self.process_directory(input_dir, output_dir) + + +class OutlierStripper: + """ + A class for detecting and removing outliers from CA-stripped PDB files using Tukey's method. + + This class analyzes CA atom counts in already-stripped structures and removes outliers + based on the Interquartile Range (IQR) method. Also supports distance-based filtering + when a reference PDB is provided. + """ + + def __init__(self, k_factor=1.5, reference_pdb=None, ref_first_resid=None, ref_last_resid=None): + """ + Initialize the OutlierStripper class. + + Parameters: + ----------- + k_factor : float, default=1.5 + The multiplier for the IQR in Tukey's method + reference_pdb : str, optional + Path to reference PDB for distance-based filtering + ref_first_resid : int, optional + 0-based index of first CA in reference (for distance calculations) + ref_last_resid : int, optional + 0-based index of last CA in reference (for distance calculations) + """ + self.k_factor = k_factor + self.results = None + self.reference_pdb = reference_pdb + self.ref_first_resid = ref_first_resid + self.ref_last_resid = ref_last_resid + self.ref_first_ca = None + self.ref_last_ca = None + self.distances_df = None + self.coordinates_data = None # Store actual 3D coordinates for plotting + + print(f"OutlierStripper initialized with k-factor: {k_factor}") + + # Load reference coordinates if provided + if reference_pdb is not None: + if ref_first_resid is None or ref_last_resid is None: + print("Warning: ref_first_resid and ref_last_resid required for distance calculations") + else: + print(f"Loading reference structure: {reference_pdb}") + self.ref_first_ca = self._get_ca_coordinates(reference_pdb, resid=ref_first_resid) + self.ref_last_ca = self._get_ca_coordinates(reference_pdb, resid=ref_last_resid) + + if self.ref_first_ca is not None and self.ref_last_ca is not None: + print(f"Reference first CA (resid {ref_first_resid}): {self.ref_first_ca}") + print(f"Reference last CA (resid {ref_last_resid}): {self.ref_last_ca}") + else: + print("Warning: Could not extract reference CA coordinates") + + def _get_ca_coordinates(self, pdb_file, resid=None, first_last=None): + """ + Get CA atom coordinates from a PDB file using MDAnalysis. + + Parameters: + ----------- + pdb_file : str + Path to the PDB file + resid : int, optional + Specific residue ID to get CA from (0-based index) + first_last : str, optional + 'first' or 'last' to get first/last CA atom + + Returns: + -------- + np.ndarray or None + 3D coordinates [x, y, z] in Angstroms, or None if not found + """ + try: + # Load the PDB file + u = mda.Universe(pdb_file) + + # Select CA atoms + ca_atoms = u.select_atoms("name CA") + + if len(ca_atoms) == 0: + print(f"Warning: No CA atoms found in {pdb_file}") + return None + + if resid is not None: + # Get CA from specific residue index + if resid >= len(ca_atoms): + print(f"Warning: Residue index {resid} out of range in {pdb_file}") + return None + # Return coordinates in Angstroms (MDAnalysis uses Angstroms by default) + return ca_atoms[resid].position + + elif first_last == 'first': + # Get first CA atom + return ca_atoms[0].position + + elif first_last == 'last': + # Get last CA atom + return ca_atoms[-1].position + + else: + print(f"Error: Must specify either resid or first_last parameter") + return None + + except Exception as e: + print(f"Error reading {pdb_file}: {e}") + return None + + def tukey_outlier_detection(self, data, k=None): + """ + Apply Tukey's method to detect outliers using the Interquartile Range (IQR). + + Parameters: + ----------- + data : array-like + The data to analyze for outliers + k : float, optional + The multiplier for the IQR. If None, uses self.k_factor + + Returns: + -------- + tuple + (outlier_indices, lower_bound, upper_bound, Q1, Q3, IQR) + """ + if k is None: + k = self.k_factor + + data = np.array(data) + + # Calculate quartiles + Q1 = np.percentile(data, 25) + Q3 = np.percentile(data, 75) + IQR = Q3 - Q1 + + # Calculate bounds + lower_bound = Q1 - k * IQR + upper_bound = Q3 + k * IQR + + # Find outlier indices + outlier_indices = np.where((data < lower_bound) | (data > upper_bound))[0] + + return outlier_indices, lower_bound, upper_bound, Q1, Q3, IQR + + def calculate_distances(self, dataset_dir): + """ + Calculate Euclidean distances between terminal CA atoms of all structures + in a dataset directory and the reference structure. + + Parameters: + ----------- + dataset_dir : str + Directory containing dataset PDB files + + Returns: + -------- + pd.DataFrame + DataFrame with columns: + - pdb_file: filename + - first_ca_distance: distance between first CA atoms (Å) + - last_ca_distance: distance between last CA atoms (Å) + - max_distance: maximum of the two distances + + Raises: + ------ + ValueError + If reference coordinates not loaded or no PDB files found + """ + if self.ref_first_ca is None or self.ref_last_ca is None: + raise ValueError("Reference CA coordinates not loaded. Initialize with reference_pdb.") + + # Get all PDB files in dataset directory + pdb_files = glob(os.path.join(dataset_dir, "*.pdb")) + + if len(pdb_files) == 0: + raise ValueError(f"No PDB files found in {dataset_dir}") + + print(f"\nCalculating terminal CA distances for {len(pdb_files)} structures...") + + # Store results + results = [] + coordinates = [] + + for pdb_file in tqdm(pdb_files, desc="Calculating distances"): + filename = os.path.basename(pdb_file) + + # Get first and last CA coordinates + first_ca = self._get_ca_coordinates(pdb_file, first_last='first') + last_ca = self._get_ca_coordinates(pdb_file, first_last='last') + + if first_ca is None or last_ca is None: + # Skip structures where we couldn't get coordinates + results.append({ + 'pdb_file': filename, + 'first_ca_distance': np.nan, + 'last_ca_distance': np.nan, + 'max_distance': np.nan + }) + coordinates.append({ + 'pdb_file': filename, + 'first_ca_coords': None, + 'last_ca_coords': None + }) + continue + + # Calculate Euclidean distances + first_distance = np.linalg.norm(first_ca - self.ref_first_ca) + last_distance = np.linalg.norm(last_ca - self.ref_last_ca) + max_distance = max(first_distance, last_distance) + + results.append({ + 'pdb_file': filename, + 'first_ca_distance': first_distance, + 'last_ca_distance': last_distance, + 'max_distance': max_distance + }) + + # Store actual coordinates + coordinates.append({ + 'pdb_file': filename, + 'first_ca_coords': first_ca.copy(), + 'last_ca_coords': last_ca.copy() + }) + + # Create DataFrame + self.distances_df = pd.DataFrame(results) + self.coordinates_data = coordinates + + # Print statistics + print(f"\nTerminal CA Distance Statistics:") + print(f"First CA - Mean: {self.distances_df['first_ca_distance'].mean():.2f} Å, " + f"Median: {self.distances_df['first_ca_distance'].median():.2f} Å") + print(f"Last CA - Mean: {self.distances_df['last_ca_distance'].mean():.2f} Å, " + f"Median: {self.distances_df['last_ca_distance'].median():.2f} Å") + + return self.distances_df + + def filter_by_distance(self, max_distance=3.0): + """ + Filter structures based on terminal CA distances. + + Parameters: + ----------- + max_distance : float, default=3.0 + Maximum allowed distance (Å) for either terminal CA + + Returns: + -------- + pd.DataFrame + Filtered DataFrame with structures passing the distance cutoff + + Raises: + ------ + ValueError + If calculate_distances() hasn't been run yet + """ + if self.distances_df is None: + raise ValueError("No distance results available. Run calculate_distances() first.") + + # Filter structures where both first and last distances are <= max_distance + filtered_df = self.distances_df[ + (self.distances_df['first_ca_distance'] <= max_distance) & + (self.distances_df['last_ca_distance'] <= max_distance) + ].copy() + + n_total = len(self.distances_df) + n_filtered = len(filtered_df) + n_outliers = n_total - n_filtered + pct_kept = (n_filtered / n_total * 100) if n_total > 0 else 0 + + print(f"\n{'='*60}") + print(f"Distance-Based Filtering (cutoff: {max_distance:.1f} Å)") + print(f"{'='*60}") + print(f"Total structures: {n_total}") + print(f"Structures kept: {n_filtered} ({pct_kept:.1f}%)") + print(f"Structures removed: {n_outliers} ({100-pct_kept:.1f}%)") + print(f"{'='*60}") + + return filtered_df + + def get_outliers(self, max_distance=3.0): + """ + Get structures that exceed the distance cutoff. + + Parameters: + ----------- + max_distance : float, default=3.0 + Distance threshold (Å) + + Returns: + -------- + pd.DataFrame + DataFrame with outlier structures, sorted by max_distance + + Raises: + ------ + ValueError + If calculate_distances() hasn't been run yet + """ + if self.distances_df is None: + raise ValueError("No distance results available. Run calculate_distances() first.") + + outliers = self.distances_df[ + (self.distances_df['first_ca_distance'] > max_distance) | + (self.distances_df['last_ca_distance'] > max_distance) + ].copy() + + outliers = outliers.sort_values('max_distance', ascending=False) + + print(f"\nFound {len(outliers)} distance outliers (> {max_distance:.1f} Å)") + print(f"Percentage: {len(outliers)/len(self.distances_df)*100:.1f}%") + + return outliers + + def create_plots(self, original_ca, clean_ca, output_dir, k_factor, ca_lower, ca_upper, ca_Q1, ca_Q3, + distance_data=None, distance_cutoff=3.0, + show_original=False, show_clean=True, show_boxplot=False): + """ + Create plots showing original and clean CA distributions, and optionally distance distributions. + + Parameters: + ----------- + original_ca : array-like + Original CA atom counts + clean_ca : array-like + Clean CA atom counts after outlier removal + output_dir : str + Directory to save plots + k_factor : float + The k-factor used for outlier detection + ca_lower : float + Lower bound for outliers + ca_upper : float + Upper bound for outliers + ca_Q1 : float + First quartile + ca_Q3 : float + Third quartile + distance_data : pd.DataFrame, optional + DataFrame with distance information (first_ca_distance, last_ca_distance columns) + distance_cutoff : float, default=3.0 + Distance cutoff for violin plots + show_original : bool, default=False + Whether to show original CA distribution with Tukey cutoffs + show_clean : bool, default=True + Whether to show clean CA distribution + show_boxplot : bool, default=False + Whether to show box plot comparison + """ + # 1. Original CA distribution with Tukey cutoff lines + if show_original: + plt.figure(figsize=(12, 8)) + + # Plot histogram + n, bins, patches = plt.hist(original_ca, bins=20, alpha=0.7, color='lightblue', + edgecolor='black', label='Original Data') + + # Add vertical lines for Tukey bounds + plt.axvline(x=ca_lower, color='red', linestyle='--', linewidth=2, + label=f'Lower Bound: {ca_lower:.1f}') + plt.axvline(x=ca_upper, color='red', linestyle='--', linewidth=2, + label=f'Upper Bound: {ca_upper:.1f}') + + # Add quartile lines + plt.axvline(x=ca_Q1, color='orange', linestyle=':', linewidth=2, label=f'Q1: {ca_Q1:.1f}') + plt.axvline(x=ca_Q3, color='orange', linestyle=':', linewidth=2, label=f'Q3: {ca_Q3:.1f}') + + # Add median line + median_ca = np.median(original_ca) + plt.axvline(x=median_ca, color='green', linestyle='-', linewidth=2, + label=f'Median: {median_ca:.1f}') + + # Shade outlier regions + plt.axvspan(min(original_ca), ca_lower, alpha=0.2, color='red', label='Outlier Region') + plt.axvspan(ca_upper, max(original_ca), alpha=0.2, color='red') + + plt.xlabel('Number of CA atoms') + plt.ylabel('Frequency') + plt.title(f'Original Dataset - CA Counts with Tukey Cutoffs (k={k_factor})\n(n={len(original_ca)})') + plt.grid(True, alpha=0.3) + plt.legend() + plt.savefig(os.path.join(output_dir, f'original_ca_distribution_with_cutoffs_k{k_factor}.png'), + dpi=300, bbox_inches='tight') + plt.show() + + # 2. Clean CA distribution + if show_clean: + plt.figure(figsize=(10, 6)) + + n, bins, patches = plt.hist(clean_ca, bins=20, alpha=0.7, color='lightgreen', + edgecolor='black') + + # Add median line + clean_median = np.median(clean_ca) + plt.axvline(x=clean_median, color='darkgreen', linestyle='--', linewidth=2, + label=f'Median: {clean_median:.1f}') + + plt.xlabel('Number of CA atoms') + plt.ylabel('Frequency') + plt.title(f'Clean Dataset - CA Counts (n={len(clean_ca)})') + plt.grid(True, alpha=0.3) + plt.legend() + plt.savefig(os.path.join(output_dir, f'clean_ca_distribution_k{k_factor}.png'), + dpi=300, bbox_inches='tight') + plt.show() + + # 3. Box plot comparison for CA counts + if show_boxplot: + plt.figure(figsize=(8, 6)) + + box_data_ca = [original_ca, clean_ca] + bp = plt.boxplot(box_data_ca, labels=['Original', 'Clean'], patch_artist=True) + bp['boxes'][0].set_facecolor('lightblue') + bp['boxes'][1].set_facecolor('lightgreen') + plt.ylabel('Number of CA atoms') + plt.title('CA Counts Distribution Comparison') + plt.grid(True, alpha=0.3) + + # Add outlier bounds as horizontal lines + plt.axhline(y=ca_lower, color='red', linestyle='--', alpha=0.7, label='Tukey Bounds') + plt.axhline(y=ca_upper, color='red', linestyle='--', alpha=0.7) + plt.legend() + + plt.savefig(os.path.join(output_dir, f'ca_boxplot_comparison_k{k_factor}.png'), + dpi=300, bbox_inches='tight') + plt.show() + + # 4. Violin plots for terminal CA distances (if distance_data provided) + if distance_data is not None: + # Prepare data (remove NaN values) + first_data = distance_data['first_ca_distance'].dropna() + last_data = distance_data['last_ca_distance'].dropna() + + if len(first_data) > 0 and len(last_data) > 0: + # Create figure with two subplots + fig, axes = plt.subplots(1, 2, figsize=(12, 5)) + + # Plot 1: First CA distances + parts1 = axes[0].violinplot([first_data], positions=[1], showmeans=True, showmedians=True) + axes[0].axhline(y=distance_cutoff, color='red', linestyle=':', linewidth=2, + label=f'{distance_cutoff} Å cutoff') + axes[0].set_ylabel('Distance (Å)', fontsize=12) + axes[0].set_title('First CA Distance\nvs Reference', fontsize=12, fontweight='bold') + axes[0].set_xticks([1]) + axes[0].set_xticklabels(['First CA']) + axes[0].set_ylim(0, max(8, first_data.max() + 1)) + axes[0].legend() + axes[0].grid(axis='y', alpha=0.3) + + # Plot 2: Last CA distances + parts2 = axes[1].violinplot([last_data], positions=[1], showmeans=True, showmedians=True) + axes[1].axhline(y=distance_cutoff, color='red', linestyle=':', linewidth=2, + label=f'{distance_cutoff} Å cutoff') + axes[1].set_ylabel('Distance (Å)', fontsize=12) + axes[1].set_title('Last CA Distance\nvs Reference', fontsize=12, fontweight='bold') + axes[1].set_xticks([1]) + axes[1].set_xticklabels(['Last CA']) + axes[1].set_ylim(0, max(8, last_data.max() + 1)) + axes[1].legend() + axes[1].grid(axis='y', alpha=0.3) + + plt.tight_layout() + plt.savefig(os.path.join(output_dir, f'terminal_ca_violin_distances.png'), + dpi=300, bbox_inches='tight') + plt.show() + + print(f"Distance violin plots saved to: {output_dir}/terminal_ca_violin_distances.png") + + # 5. 3D scatter plot of terminal CA positions + if hasattr(self, 'coordinates_data') and self.coordinates_data is not None: + print("\nCreating 3D scatter plot of terminal CA positions...") + + # Extract coordinates from stored data + first_ca_positions = [] + last_ca_positions = [] + + for coord_data in self.coordinates_data: + if coord_data['first_ca_coords'] is not None: + first_ca_positions.append(coord_data['first_ca_coords']) + if coord_data['last_ca_coords'] is not None: + last_ca_positions.append(coord_data['last_ca_coords']) + + if len(first_ca_positions) > 0 and len(last_ca_positions) > 0: + # Convert to numpy arrays + first_ca_positions = np.array(first_ca_positions) + last_ca_positions = np.array(last_ca_positions) + + # Create 3D scatter plot + fig = plt.figure(figsize=(12, 10)) + ax = fig.add_subplot(111, projection='3d') + + # Plot all first CA positions in red + ax.scatter(first_ca_positions[:, 0], + first_ca_positions[:, 1], + first_ca_positions[:, 2], + c='red', marker='o', s=20, alpha=0.6, label='First CA (dataset)') + + # Plot all last CA positions in blue + ax.scatter(last_ca_positions[:, 0], + last_ca_positions[:, 1], + last_ca_positions[:, 2], + c='blue', marker='o', s=20, alpha=0.6, label='Last CA (dataset)') + + # Plot reference first CA in red (larger marker) + if self.ref_first_ca is not None: + ax.scatter(self.ref_first_ca[0], + self.ref_first_ca[1], + self.ref_first_ca[2], + c='red', marker='*', s=300, + edgecolors='black', linewidths=2, + label='First CA (reference)', zorder=10) + + # Plot reference last CA in blue (larger marker) + if self.ref_last_ca is not None: + ax.scatter(self.ref_last_ca[0], + self.ref_last_ca[1], + self.ref_last_ca[2], + c='blue', marker='*', s=300, + edgecolors='black', linewidths=2, + label='Last CA (reference)', zorder=10) + + # Set labels and title + ax.set_xlabel('X (Å)', fontsize=12, fontweight='bold') + ax.set_ylabel('Y (Å)', fontsize=12, fontweight='bold') + ax.set_zlabel('Z (Å)', fontsize=12, fontweight='bold') + ax.set_title('3D Distribution of Terminal CA Atoms\n' + + f'(n={len(first_ca_positions)} structures)', + fontsize=14, fontweight='bold', pad=20) + + # Add legend + ax.legend(loc='upper right', fontsize=10, framealpha=0.9) + + # Add grid + ax.grid(True, alpha=0.3) + + # Adjust viewing angle for better visualization + ax.view_init(elev=20, azim=45) + + plt.tight_layout() + plt.savefig(os.path.join(output_dir, f'terminal_ca_3d_positions.png'), + dpi=300, bbox_inches='tight') + plt.show() + + print(f"3D scatter plot saved to: {output_dir}/terminal_ca_3d_positions.png") + else: + print("Warning: No valid coordinates found for 3D plotting") + + def analyze(self, ca_segments_dir, create_plots=True, clean_dir_name=None, + distance_cutoff=3.0, apply_distance_filter=None, + show_original=False, show_clean=False, show_boxplot=True): + """ + Analyze PDB files in the specified directory, apply Tukey's method to remove outliers + based on CA counts, and optionally apply distance-based filtering. + + Parameters: + ----------- + ca_segments_dir : str + Directory containing the stripped PDB files with CA atoms + create_plots : bool, default=True + Whether to create visualization plots + clean_dir_name : str, optional + Name for the clean directory (default: adds '_cleaned' suffix to input directory name) + distance_cutoff : float, default=3.0 + Distance cutoff (Å) for terminal CA filtering + apply_distance_filter : bool, optional + Whether to apply distance-based filtering. If None, applies if reference_pdb is set. + show_original : bool, default=False + Whether to show original CA distribution with Tukey cutoffs + show_clean : bool, default=False + Whether to show clean CA distribution histogram + show_boxplot : bool, default=True + Whether to show boxplot comparison of original vs clean + + Returns: + -------- + dict + Dictionary containing analysis results and file information + """ + # Find all PDB files in the specified directory + pdb_files = glob(os.path.join(ca_segments_dir, "*.pdb")) + print(f"Found {len(pdb_files)} PDB files in {ca_segments_dir}") + + if not pdb_files: + print("No PDB files found!") + return None + + # Lists to store results + file_info = [] + + # Process each PDB file + for pdb_file in tqdm(pdb_files, desc="Analyzing CA segments"): + try: + # Load the PDB file + u = mda.Universe(pdb_file) + + # Count the number of CA atoms + num_ca = len(u.select_atoms("name CA")) + + file_info.append({ + 'filename': os.path.basename(pdb_file), + 'filepath': pdb_file, + 'ca_count': num_ca + }) + + except Exception as e: + print(f"Error processing {pdb_file}: {e}") + + # Convert to DataFrame for easier manipulation + df = pd.DataFrame(file_info) + + # Extract data for outlier detection + ca_counts = df['ca_count'].values + + print(f"\n{'='*60}") + print("ORIGINAL DATASET STATISTICS") + print(f"{'='*60}") + print(f"Total structures: {len(df)}") + print(f"CA counts - Min: {ca_counts.min()}, Max: {ca_counts.max()}, " + f"Mean: {ca_counts.mean():.2f}, Median: {np.median(ca_counts):.2f}") + + # Apply Tukey's method to CA counts + ca_outlier_indices, ca_lower, ca_upper, ca_Q1, ca_Q3, ca_IQR = self.tukey_outlier_detection(ca_counts) + + print(f"\n{'='*60}") + print("TUKEY'S OUTLIER DETECTION - CA COUNTS") + print(f"{'='*60}") + print(f"Q1: {ca_Q1:.2f}, Q3: {ca_Q3:.2f}, IQR: {ca_IQR:.2f}") + print(f"Lower bound: {ca_lower:.2f}, Upper bound: {ca_upper:.2f}") + print(f"Outliers found: {len(ca_outlier_indices)} out of {len(ca_counts)} " + f"({len(ca_outlier_indices)/len(ca_counts)*100:.1f}%)") + + if len(ca_outlier_indices) > 0: + print("CA count outliers:") + for idx in ca_outlier_indices: + print(f" - {df.iloc[idx]['filename']}: {df.iloc[idx]['ca_count']} CA atoms") + + # Create clean dataset based on CA counts + clean_df = df.drop(df.index[ca_outlier_indices]).reset_index(drop=True) + + print(f"\n{'='*60}") + print("OUTLIER REMOVAL BASED ON CA COUNTS") + print(f"{'='*60}") + print(f"Outliers to remove: {len(ca_outlier_indices)} out of {len(df)} " + f"({len(ca_outlier_indices)/len(df)*100:.1f}%)") + print(f"Clean dataset size: {len(clean_df)} structures") + + # Print outliers being removed + if len(ca_outlier_indices) > 0: + print("\nStructures being removed as outliers:") + outlier_df = df.iloc[ca_outlier_indices] + for _, row in outlier_df.iterrows(): + print(f" - {row['filename']}: {row['ca_count']} CA atoms") + + # Clean dataset statistics + clean_ca_counts = clean_df['ca_count'].values + + print(f"\n{'='*60}") + print("CLEAN DATASET STATISTICS (after CA count filtering)") + print(f"{'='*60}") + print(f"Total structures: {len(clean_df)}") + print(f"CA counts - Min: {clean_ca_counts.min()}, Max: {clean_ca_counts.max()}, " + f"Mean: {clean_ca_counts.mean():.2f}, Median: {np.median(clean_ca_counts):.2f}") + + # Determine if distance filtering should be applied + if apply_distance_filter is None: + apply_distance_filter = (self.ref_first_ca is not None and self.ref_last_ca is not None) + + # Apply distance-based filtering if enabled + distance_filtered_df = None + if apply_distance_filter: + print(f"\n{'='*60}") + print("APPLYING DISTANCE-BASED FILTERING") + print(f"{'='*60}") + + # Create a temporary directory with CA-filtered structures + temp_ca_clean_dir = os.path.join(ca_segments_dir, "_temp_ca_filtered") + os.makedirs(temp_ca_clean_dir, exist_ok=True) + + # Copy CA-filtered structures to temp directory + for _, row in clean_df.iterrows(): + src = row['filepath'] + dst = os.path.join(temp_ca_clean_dir, row['filename']) + shutil.copy2(src, dst) + + # Calculate distances for CA-filtered structures + self.calculate_distances(temp_ca_clean_dir) + + # Filter by distance + distance_filtered = self.filter_by_distance(max_distance=distance_cutoff) + + # Get filenames that passed distance filter + distance_passed_files = set(distance_filtered['pdb_file'].values) + + # Update clean_df to only include structures that passed both filters + distance_filtered_df = clean_df[clean_df['filename'].isin(distance_passed_files)].copy() + + print(f"\n{'='*60}") + print("FINAL CLEAN DATASET (after CA count + distance filtering)") + print(f"{'='*60}") + print(f"Total structures: {len(distance_filtered_df)}") + print(f"Removed by distance filter: {len(clean_df) - len(distance_filtered_df)}") + + # Clean up temp directory + shutil.rmtree(temp_ca_clean_dir) + + # Use distance-filtered dataset as final clean dataset + final_clean_df = distance_filtered_df + else: + final_clean_df = clean_df + print("\nDistance-based filtering not applied (no reference PDB provided)") + + # Create CA distribution plots (including distance plots if available) + if create_plots: + self.create_plots(ca_counts, clean_ca_counts, ca_segments_dir, self.k_factor, + ca_lower, ca_upper, ca_Q1, ca_Q3, + distance_data=self.distances_df if apply_distance_filter else None, + distance_cutoff=distance_cutoff, + show_original=show_original, show_clean=show_clean, + show_boxplot=show_boxplot) + + # Create clean directory with non-outlier files (using final filtered dataset) + if clean_dir_name is None: + # Auto-generate clean directory name by adding '_cleaned' suffix + base_name = os.path.basename(ca_segments_dir.rstrip('/')) + clean_dir_name = f"{base_name}_cleaned" + clean_dir = os.path.join(os.path.dirname(ca_segments_dir), clean_dir_name) + if os.path.exists(clean_dir): + shutil.rmtree(clean_dir) + os.makedirs(clean_dir) + + print(f"\nCopying final clean structures to: {clean_dir}") + for _, row in tqdm(final_clean_df.iterrows(), total=len(final_clean_df), desc="Copying clean files"): + src = row['filepath'] + dst = os.path.join(clean_dir, row['filename']) + shutil.copy2(src, dst) + + print(f"Created clean directory with {len(final_clean_df)} structures") + + # Save results + results = { + 'original_df': df, + 'ca_filtered_df': clean_df, # After CA count filtering only + 'final_clean_df': final_clean_df, # After all filtering (CA + distance) + 'outlier_indices': ca_outlier_indices, + 'ca_outlier_info': { + 'indices': ca_outlier_indices, + 'bounds': (ca_lower, ca_upper), + 'quartiles': (ca_Q1, ca_Q3), + 'IQR': ca_IQR + }, + 'distance_df': self.distances_df if apply_distance_filter else None, + 'distance_cutoff': distance_cutoff if apply_distance_filter else None, + 'k_factor': self.k_factor, + 'clean_dir': clean_dir + } + + # Save outlier information to CSV + if len(ca_outlier_indices) > 0: + outlier_df = df.iloc[ca_outlier_indices].copy() + outlier_df.to_csv(os.path.join(ca_segments_dir, f"ca_outliers_removed_k{self.k_factor}.csv"), + index=False) + print(f"CA count outlier information saved to: ca_outliers_removed_k{self.k_factor}.csv") + + # Save CA-filtered dataset information + clean_df.to_csv(os.path.join(ca_segments_dir, f"ca_filtered_dataset_k{self.k_factor}.csv"), + index=False) + print(f"CA-filtered dataset information saved to: ca_filtered_dataset_k{self.k_factor}.csv") + + # Save final clean dataset information (after all filters) + final_clean_df.to_csv(os.path.join(ca_segments_dir, f"final_clean_dataset_k{self.k_factor}.csv"), + index=False) + print(f"Final clean dataset information saved to: final_clean_dataset_k{self.k_factor}.csv") + + # Save distance information if available + if apply_distance_filter and self.distances_df is not None: + self.distances_df.to_csv(os.path.join(ca_segments_dir, f"terminal_ca_distances.csv"), + index=False) + print(f"Distance information saved to: terminal_ca_distances.csv") + + # Save distance outliers + distance_outliers = self.get_outliers(max_distance=distance_cutoff) + if len(distance_outliers) > 0: + distance_outliers.to_csv(os.path.join(ca_segments_dir, f"distance_outliers_cutoff{distance_cutoff}.csv"), + index=False) + print(f"Distance outliers saved to: distance_outliers_cutoff{distance_cutoff}.csv") + + # Store results in instance + self.results = results + + return results + + +def strip_to_ca(input_dir="Results/activation_segments/reconstructed_mustang_ends/", + output_dir="Results/activation_segments/CA_segments/reconstructed_endsAlignment"): + """ + Convenience function to create a CAStripper instance and process structures. + + Parameters: + ----------- + input_dir : str + Directory containing PDB files to process + output_dir : str + Directory to save stripped PDB files + + Returns: + -------- + str + Path to the output directory + """ + stripper = CAStripper() + return stripper.strip_to_ca(input_dir, output_dir) + diff --git a/feature_classification.py b/feature_classification.py new file mode 100644 index 0000000..0900bdb --- /dev/null +++ b/feature_classification.py @@ -0,0 +1,557 @@ +""" +Feature Classification and Analysis + +This module provides functionality for training machine learning models, +evaluating performance, and analyzing feature importance. +""" + +import numpy as np +import pandas as pd +import matplotlib.pyplot as plt +import seaborn as sns +from sklearn.model_selection import train_test_split +from sklearn.ensemble import RandomForestClassifier +from sklearn.metrics import accuracy_score, confusion_matrix, precision_score, recall_score, ConfusionMatrixDisplay +from sklearn.inspection import permutation_importance +from scipy import stats +import time + + +class FeatureClassification: + """ + Machine learning classification and feature importance analysis. + + This class handles: + - Train/test splitting + - Random Forest model training + - Model evaluation and confusion matrices + - Feature importance analysis (MDI and permutation) + - SHAP value computation and visualization + """ + + def __init__(self, feature_matrix, labels, unique_pairs, fully_conserved=None, structure_names=None): + """ + Initialize FeatureClassification. + + Args: + feature_matrix: Feature matrix (n_structures x n_features) + labels: Class labels for each structure + unique_pairs: List of residue pairs (tuples) for each feature + fully_conserved: List of (position, residue_name) tuples (optional) + structure_names: List of structure names (optional) + """ + self.feature_matrix = feature_matrix + self.labels = labels + self.unique_pairs = unique_pairs + self.fully_conserved = fully_conserved or [] + self.structure_names = structure_names or [] + + # Create feature names and position mapping + self.feature_names = [f"{p[0]}-{p[1]}" for p in unique_pairs] + self.position_to_residue = {pos: name for pos, name in self.fully_conserved} + + # Model and results storage + self.model = None + self.train_set = None + self.test_set = None + self.train_class = None + self.test_class = None + self.predictions = None + self.feature_importances = None + self.feature_importances_std = None + self.feature_importances_sem = None + self.permutation_result = None + self.shap_values = None + + def split_data(self, train_size=0.9, random_state=42): + """ + Split data into training and test sets. + + Args: + train_size: Fraction of data for training (default 0.9) + random_state: Random seed for reproducibility (default 42) + """ + print("="*60) + print("SPLITTING DATA") + print("="*60) + + self.train_set, self.test_set, self.train_class, self.test_class = train_test_split( + self.feature_matrix, self.labels, train_size=train_size, random_state=random_state + ) + + print(f"\nTrain set: {self.train_set.shape[0]} samples") + print(f"Test set: {self.test_set.shape[0]} samples") + print(f"Features: {self.train_set.shape[1]}") + + # Show class distribution + train_unique, train_counts = np.unique(self.train_class, return_counts=True) + test_unique, test_counts = np.unique(self.test_class, return_counts=True) + + print(f"\nTrain class distribution: {dict(zip(train_unique, train_counts))}") + print(f"Test class distribution: {dict(zip(test_unique, test_counts))}") + + def train_model(self, n_estimators=10, random_state=42, **kwargs): + """ + Train Random Forest classifier. + + Args: + n_estimators: Number of trees in the forest (default 10) + random_state: Random seed for reproducibility (default 42) + **kwargs: Additional parameters for RandomForestClassifier + """ + print("\n" + "="*60) + print("TRAINING RANDOM FOREST") + print("="*60) + + if self.train_set is None: + raise ValueError("Split data first using split_data()") + + print(f"\nTraining with {n_estimators} trees...") + self.model = RandomForestClassifier(n_estimators=n_estimators, random_state=random_state, **kwargs) + self.model.fit(self.train_set, self.train_class) + + print("✅ Model training complete!") + + def evaluate_model(self, show_metrics=True): + """ + Evaluate model on test set. + + Args: + show_metrics: Whether to print detailed metrics (default True) + + Returns: + Dictionary with evaluation metrics + """ + print("\n" + "="*60) + print("MODEL EVALUATION") + print("="*60) + + if self.model is None: + raise ValueError("Train model first using train_model()") + + # Make predictions + self.predictions = self.model.predict(self.test_set) + + # Calculate metrics + accuracy = accuracy_score(self.test_class, self.predictions) + precision = precision_score(self.test_class, self.predictions, average='weighted') + recall = recall_score(self.test_class, self.predictions, average='weighted') + + success = np.sum((self.predictions - self.test_class) == 0) + percent = float(success) / len(self.test_class) * 100 + + if show_metrics: + print(f"\n✅ Test Set Accuracy: {percent:.2f}%") + print(f" Precision: {precision:.4f}") + print(f" Recall: {recall:.4f}") + print(f" Correct predictions: {success}/{len(self.test_class)}") + + return { + 'accuracy': accuracy, + 'precision': precision, + 'recall': recall, + 'percent_correct': percent, + 'n_correct': success, + 'n_total': len(self.test_class) + } + + def plot_confusion_matrix(self, figsize=(8, 6)): + """ + Plot confusion matrix. + + Args: + figsize: Figure size (default (8, 6)) + """ + if self.predictions is None: + raise ValueError("Evaluate model first using evaluate_model()") + + print("\n" + "="*60) + print("CONFUSION MATRIX") + print("="*60) + + cm = confusion_matrix(self.test_class, self.predictions) + + fig, ax = plt.subplots(figsize=figsize) + ConfusionMatrixDisplay(confusion_matrix=cm).plot(ax=ax) + plt.title("Confusion Matrix") + plt.tight_layout() + plt.show() + + return cm + + def compute_feature_importances(self): + """ + Compute feature importances using Mean Decrease in Impurity (MDI). + + Returns: + Tuple of (importances, importances_std, importances_sem) + """ + print("\n" + "="*60) + print("COMPUTING FEATURE IMPORTANCES (MDI)") + print("="*60) + + if self.model is None: + raise ValueError("Train model first using train_model()") + + self.feature_importances = self.model.feature_importances_ + self.feature_importances_std = np.std( + [tree.feature_importances_ for tree in self.model.estimators_], axis=0 + ) + self.feature_importances_sem = stats.sem( + [tree.feature_importances_ for tree in self.model.estimators_], axis=0 + ) + + print(f"✅ Computed importances for {len(self.feature_importances)} features") + print(f" Importance range: {self.feature_importances.min():.6f} - {self.feature_importances.max():.6f}") + + return self.feature_importances, self.feature_importances_std, self.feature_importances_sem + + def compute_permutation_importances(self, n_repeats=10, random_state=42, n_jobs=2): + """ + Compute permutation importances. + + Args: + n_repeats: Number of times to permute each feature (default 10) + random_state: Random seed (default 42) + n_jobs: Number of parallel jobs (default 2) + + Returns: + Permutation importance result + """ + print("\n" + "="*60) + print("COMPUTING PERMUTATION IMPORTANCES") + print("="*60) + + if self.model is None: + raise ValueError("Train model first using train_model()") + + print(f"Computing with {n_repeats} repeats...") + start_time = time.time() + + self.permutation_result = permutation_importance( + self.model, self.test_set, self.test_class, + n_repeats=n_repeats, random_state=random_state, n_jobs=n_jobs + ) + + elapsed_time = time.time() - start_time + print(f"✅ Elapsed time: {elapsed_time:.3f} seconds") + + return self.permutation_result + + def print_top_features(self, n_top=20, use_permutation=False): + """ + Print top N features by importance. + + Args: + n_top: Number of top features to show (default 20) + use_permutation: Use permutation importances instead of MDI (default False) + """ + print("\n" + "="*60) + print(f"TOP {n_top} FEATURES BY IMPORTANCE") + print("="*60) + + if use_permutation: + if self.permutation_result is None: + raise ValueError("Compute permutation importances first") + importances = self.permutation_result.importances_mean + title = "Permutation Importance" + else: + if self.feature_importances is None: + raise ValueError("Compute feature importances first") + importances = self.feature_importances + title = "MDI Importance" + + # Sort features by importance + indices = np.argsort(importances)[::-1] + + print(f"\nFeature ranking ({title}):\n") + for f in range(min(n_top, len(indices))): + feature_idx = indices[f] + importance = importances[feature_idx] + + # Get the residue positions + pos1, pos2 = self.unique_pairs[feature_idx] + + # Get the residue names + res1 = self.position_to_residue.get(pos1, f"Unknown-{pos1}") + res2 = self.position_to_residue.get(pos2, f"Unknown-{pos2}") + + print(f"{f+1:3d}. Distance {res1}({pos1}) - {res2}({pos2}) | Importance: {importance:.6f}") + + # Print top important residues + print(f"\n{'='*60}") + print("TOP IMPORTANT RESIDUE POSITIONS") + print("="*60) + + important_positions = set() + for f in range(min(10, len(indices))): + pos1, pos2 = self.unique_pairs[indices[f]] + important_positions.add(pos1) + important_positions.add(pos2) + + print("\nTop residue positions to investigate:") + for pos in sorted(important_positions): + res_name = self.position_to_residue.get(pos, f"Unknown-{pos}") + print(f" Position {pos}: {res_name}") + + return indices + + def plot_feature_ranking(self, n_top=20, use_permutation=False, figsize=(16, 12)): + """ + Plot horizontal bar chart of top N features. + + Args: + n_top: Number of top features to show (default 20) + use_permutation: Use permutation importances instead of MDI (default False) + figsize: Figure size (default (16, 12)) + """ + print("\n" + "="*60) + print("PLOTTING FEATURE RANKING") + print("="*60) + + if use_permutation: + if self.permutation_result is None: + raise ValueError("Compute permutation importances first") + importances = self.permutation_result.importances_mean + errors = self.permutation_result.importances_std + title = "Feature Importance (Permutation)" + else: + if self.feature_importances is None: + raise ValueError("Compute feature importances first") + importances = self.feature_importances + errors = self.feature_importances_sem + title = "Feature Importance (MDI)" + + # Sort and get top N + sorted_indices = np.argsort(importances)[::-1] + top_n = min(n_top, len(sorted_indices)) + top_indices = sorted_indices[:top_n] + top_importances = [importances[i] for i in top_indices] + top_errors = [errors[i] for i in top_indices] + + # Remove zero importance features + non_zero = [(i, imp, err) for i, imp, err in zip(top_indices, top_importances, top_errors) if imp > 0] + if non_zero: + top_indices, top_importances, top_errors = zip(*non_zero) + else: + top_indices = top_indices[:min(5, len(top_indices))] + top_importances = top_importances[:min(5, len(top_importances))] + top_errors = top_errors[:min(5, len(top_errors))] + + # Create labels + feature_labels = [] + for idx in top_indices: + pos1, pos2 = self.unique_pairs[idx] + res1 = self.position_to_residue.get(pos1, f"Unk-{pos1}") + res2 = self.position_to_residue.get(pos2, f"Unk-{pos2}") + feature_labels.append(f"{res1}({pos1})-{res2}({pos2})") + + # Plot + plt.figure(figsize=figsize) + y_pos = np.arange(len(feature_labels)) + + bars = plt.barh(y_pos, top_importances, align='center', alpha=0.7, color='steelblue') + plt.errorbar(top_importances, y_pos, xerr=top_errors, fmt='none', + capsize=5, ecolor='black', elinewidth=1) + + plt.yticks(y_pos, feature_labels) + plt.xlabel('Importance', fontsize=12) + plt.title(f'{title} - Top {len(feature_labels)} Features', fontsize=14) + + # Set x-axis limits + max_error_extent = max([imp + 2*err for imp, err in zip(top_importances, top_errors)]) + plt.xlim(left=0, right=max_error_extent * 1.2) + + # Add values as text + for i, v in enumerate(top_importances): + plt.text(v + top_errors[i] + 0.002, i, f"{v:.4f}", va='center', fontsize=9) + + plt.tight_layout() + plt.grid(axis='x', linestyle='--', alpha=0.7) + plt.show() + + print(f"✅ Plotted top {len(feature_labels)} features") + + def compute_shap_values(self, feature_perturbation='interventional'): + """ + Compute SHAP values for feature importance interpretation. + + Args: + feature_perturbation: Perturbation method for TreeExplainer (default 'interventional') + + Returns: + SHAP values array + """ + try: + import shap + except ImportError: + raise ImportError("SHAP package required. Install with: pip install shap") + + print("\n" + "="*60) + print("COMPUTING SHAP VALUES") + print("="*60) + + if self.model is None: + raise ValueError("Train model first using train_model()") + + print("Creating SHAP explainer...") + explainer = shap.TreeExplainer(self.model, feature_perturbation=feature_perturbation) + + print("Computing SHAP values...") + self.shap_values = explainer.shap_values(self.feature_matrix) + + print(f"✅ SHAP values computed") + print(f" Shape: {np.shape(self.shap_values)}") + + return self.shap_values + + def plot_shap_summary(self, class_idx=1, max_display=20, figsize=(10, 8)): + """ + Plot SHAP summary plot for a specific class. + + Args: + class_idx: Class index to plot (0 or 1, default 1) + max_display: Maximum number of features to display (default 20) + figsize: Figure size (default (10, 8)) + """ + try: + import shap + except ImportError: + raise ImportError("SHAP package required. Install with: pip install shap") + + if self.shap_values is None: + raise ValueError("Compute SHAP values first using compute_shap_values()") + + print(f"\n{'='*60}") + print(f"SHAP SUMMARY PLOT - CLASS {class_idx}") + print("="*60) + + # Extract SHAP values for specific class + class_shap = self.shap_values[:, :, class_idx] + + plt.figure(figsize=figsize) + shap.summary_plot( + class_shap, + self.feature_matrix, + feature_names=self.feature_names, + max_display=max_display, + show=False + ) + plt.title(f"SHAP Summary - Class {class_idx}") + plt.tight_layout() + plt.show() + + def plot_feature_distributions(self, n_top=20, class_idx=1, figsize=(15, 40)): + """ + Plot feature value distributions for top SHAP features. + + Args: + n_top: Number of top features to plot (default 20) + class_idx: Class index for SHAP ranking (default 1) + figsize: Figure size (default (15, 40)) + """ + if self.shap_values is None: + raise ValueError("Compute SHAP values first using compute_shap_values()") + + print(f"\n{'='*60}") + print(f"FEATURE DISTRIBUTIONS - TOP {n_top} BY SHAP") + print("="*60) + + # Get top features by mean absolute SHAP + class_shap = self.shap_values[:, :, class_idx] + mean_shap_values = np.abs(class_shap).mean(0) + top_indices = np.argsort(mean_shap_values)[-n_top:] + + # Create plots + plt.figure(figsize=figsize) + n_rows = (n_top + 1) // 2 + + for i, idx in enumerate(top_indices): + plt.subplot(n_rows, 2, i+1) + + # Get feature values for each class + cluster0_values = self.feature_matrix[self.labels == 0, idx] + cluster1_values = self.feature_matrix[self.labels == 1, idx] + + # Calculate statistics + mean_cluster0 = np.mean(cluster0_values) + mean_cluster1 = np.mean(cluster1_values) + std_cluster0 = np.std(cluster0_values) + std_cluster1 = np.std(cluster1_values) + + # Plot KDE + sns.kdeplot(cluster0_values, fill=True, alpha=0.5, label='Class 0') + sns.kdeplot(cluster1_values, fill=True, alpha=0.5, label='Class 1') + + # Add mean lines + plt.axvline(x=mean_cluster0, color='red', linestyle=':', linewidth=2, + label=f'Class 0: μ={mean_cluster0:.2f}, σ={std_cluster0:.2f}') + plt.axvline(x=mean_cluster1, color='red', linestyle='--', linewidth=2, + label=f'Class 1: μ={mean_cluster1:.2f}, σ={std_cluster1:.2f}') + + plt.title(f"Feature: {self.feature_names[idx]}", fontsize=10) + plt.xlabel("Feature Value", fontsize=9) + plt.ylabel("Density", fontsize=9) + plt.legend(loc='best', fontsize='small') + + plt.tight_layout() + plt.show() + + print(f"✅ Plotted {n_top} feature distributions") + + def run_full_analysis(self, train_size=0.9, n_estimators=100, random_state=42, + n_top=20, compute_shap=True, plot_all=True): + """ + Run complete classification analysis pipeline. + + Args: + train_size: Train/test split ratio (default 0.9) + n_estimators: Number of trees for Random Forest (default 100) + random_state: Random seed (default 42) + n_top: Number of top features to display (default 20) + compute_shap: Whether to compute SHAP values (default True) + plot_all: Whether to generate all plots (default True) + + Returns: + Dictionary with all results + """ + # Split data + self.split_data(train_size=train_size, random_state=random_state) + + # Train model + self.train_model(n_estimators=n_estimators, random_state=random_state) + + # Evaluate + metrics = self.evaluate_model() + + # Confusion matrix + if plot_all: + cm = self.plot_confusion_matrix() + + # Feature importances + self.compute_feature_importances() + indices = self.print_top_features(n_top=n_top) + + if plot_all: + self.plot_feature_ranking(n_top=n_top) + + # Permutation importances + self.compute_permutation_importances() + + # SHAP analysis + if compute_shap: + try: + self.compute_shap_values() + if plot_all: + self.plot_shap_summary(class_idx=0, max_display=n_top) + self.plot_shap_summary(class_idx=1, max_display=n_top) + self.plot_feature_distributions(n_top=n_top) + except ImportError: + print("\n⚠️ SHAP not available. Install with: pip install shap") + + return { + 'metrics': metrics, + 'model': self.model, + 'feature_importances': self.feature_importances, + 'top_feature_indices': indices + } diff --git a/feature_selection.py b/feature_selection.py new file mode 100644 index 0000000..665827c --- /dev/null +++ b/feature_selection.py @@ -0,0 +1,1447 @@ +""" +Feature Selection for Protein Structure Analysis + +This module provides functionality for extracting distance-based features from +aligned protein structures and preparing datasets for machine learning. +""" + +import os +import pickle +import numpy as np +import pandas as pd +import mdtraj as md +import matplotlib.pyplot as plt +import seaborn as sns +from tqdm import tqdm +from itertools import combinations +from typing import List, Dict, Tuple, Set, Optional + + +class FeatureSelection: + """ + Extract distance-based features from protein structures for classification. + + This class handles: + - Identification of conserved residues + - Calculation of pairwise distances between conserved residues + - Feature matrix construction with median imputation + - Dataset balancing for machine learning + - Quality control and visualization + """ + + def __init__(self, + dfg_index: int = 145, + ape_index: int = 174, + conservation_threshold: float = 0.97): + """ + Initialize FeatureSelection. + + Args: + dfg_index: Position of DFG motif in reference sequence + ape_index: Position of APE motif in reference sequence + conservation_threshold: Minimum conservation level for residue selection + """ + self.dfg_index = dfg_index + self.ape_index = ape_index + self.conservation_threshold = conservation_threshold + + # Data storage + self.fully_conserved: List[Tuple[int, str]] = [] + self.structures: Dict = {} + self.intra_structure_df: Optional[pd.DataFrame] = None + self.feature_matrix: Optional[np.ndarray] = None + self.labels: Optional[np.ndarray] = None + self.structure_names: List[str] = [] + self.unique_pairs: List[Tuple[int, int]] = [] + self.median_distances: Dict = {} + + def identify_conserved_residues(self, + conservation: np.ndarray, + reference_residues: List[str]) -> None: + """ + Identify conserved residues outside the activation loop. + + Args: + conservation: Array of conservation scores per position + reference_residues: List of residue names in reference sequence + """ + self.fully_conserved = [] + + for i, cons_value in enumerate(conservation): + # Check if position is OUTSIDE the activation loop + if i < self.dfg_index or i > self.ape_index: + if cons_value >= self.conservation_threshold: + self.fully_conserved.append((i, reference_residues[i])) + + print(f"Found {len(self.fully_conserved)} conserved residues " + f"(≥{self.conservation_threshold*100}% conservation) outside activation loop") + for idx, name in self.fully_conserved: + print(f" Position {idx}: {name}") + + def calculate_intra_structure_distances(self, + aligned_structures: List, + pdb_directory: str, + alignment_function) -> pd.DataFrame: + """ + Calculate pairwise distances between conserved residues within each structure. + + Args: + aligned_structures: List of alignment objects with structure information + pdb_directory: Directory containing PDB files + alignment_function: Function to create alignment segment from alignment object + + Returns: + DataFrame containing distance measurements + """ + # Get PDB files + all_pdb_files = [f for f in os.listdir(pdb_directory) if f.endswith('.pdb')] + + # Load structures and map conserved residues + print("Loading structures and mapping conserved residues...") + self.structures = {} + + for alignment_obj in tqdm(aligned_structures, desc="Processing structures"): + structure_name = alignment_obj.name + short_name = structure_name[:6] + + # Find matching PDB files + matching_files = [f for f in all_pdb_files if f.startswith(short_name)] + if not matching_files: + continue + + pdb_file = os.path.join(pdb_directory, matching_files[0]) + + try: + struct = md.load(pdb_file) + residue_coords = {} + + # Map each conserved residue + for cons_idx, cons_residue_name in self.fully_conserved: + segment = alignment_function(alignment_obj) + + if cons_idx >= len(segment): + continue + + ref_res_code, struct_res_code = segment[cons_idx] + if struct_res_code == '-': + continue + + # Find residue index in structure + aligned_count = 0 + struct_res_idx = None + + for i, (_, aligned_code) in enumerate(segment): + if aligned_code != '-': + if i == cons_idx: + struct_res_idx = aligned_count + break + aligned_count += 1 + + if struct_res_idx is None or struct_res_idx >= struct.top.n_residues: + continue + + # Get atom information + res_atom_indices = [atom.index for atom in + struct.top.residue(struct_res_idx).atoms] + + residue_coords[cons_idx] = { + 'atom_indices': res_atom_indices, + 'topology': struct.top.residue(struct_res_idx), + 'coordinates': struct.xyz[0, res_atom_indices] + } + + if residue_coords: + self.structures[structure_name] = residue_coords + + except Exception as e: + print(f"Error processing {structure_name}: {e}") + + print(f"Successfully loaded {len(self.structures)} structures") + + # Calculate pairwise distances + distance_data = { + 'structure': [], + 'residue1_name': [], + 'residue1_position': [], + 'residue2_name': [], + 'residue2_position': [], + 'distance': [] + } + + backbone_atoms = ['N', 'CA', 'C', 'O'] + + for struct_name, residue_coords in tqdm(self.structures.items(), + desc="Calculating distances"): + residue_positions = list(residue_coords.keys()) + + if len(residue_positions) < 2: + continue + + for (pos1, pos2) in combinations(residue_positions, 2): + res1_name = next((name for p, name in self.fully_conserved if p == pos1), + f"Res{pos1}") + res2_name = next((name for p, name in self.fully_conserved if p == pos2), + f"Res{pos2}") + + # Get side chain atoms (excluding hydrogens and backbone) + res1_topology = residue_coords[pos1]['topology'] + res2_topology = residue_coords[pos2]['topology'] + + res1_coords = residue_coords[pos1]['coordinates'] + res2_coords = residue_coords[pos2]['coordinates'] + + res1_sc_indices = [i for i, atom in enumerate(res1_topology.atoms) + if not atom.name.startswith('H') and + atom.name not in backbone_atoms] + res2_sc_indices = [i for i, atom in enumerate(res2_topology.atoms) + if not atom.name.startswith('H') and + atom.name not in backbone_atoms] + + # Fall back to backbone for residues with no side chains (e.g., glycine) + if not res1_sc_indices: + res1_sc_indices = [i for i, atom in enumerate(res1_topology.atoms) + if not atom.name.startswith('H')] + if not res2_sc_indices: + res2_sc_indices = [i for i, atom in enumerate(res2_topology.atoms) + if not atom.name.startswith('H')] + + res1_sc_coords = res1_coords[res1_sc_indices] + res2_sc_coords = res2_coords[res2_sc_indices] + + # Vectorized minimum distance calculation + coords1 = res1_sc_coords[:, np.newaxis, :] + coords2 = res2_sc_coords[np.newaxis, :, :] + all_distances = np.sqrt(np.sum((coords1 - coords2)**2, axis=2)) * 10 # Angstroms + min_distance = np.min(all_distances) + + distance_data['structure'].append(struct_name) + distance_data['residue1_name'].append(res1_name) + distance_data['residue1_position'].append(pos1) + distance_data['residue2_name'].append(res2_name) + distance_data['residue2_position'].append(pos2) + distance_data['distance'].append(min_distance) + + self.intra_structure_df = pd.DataFrame(distance_data) + return self.intra_structure_df + + def filter_complete_structures(self, pdb_directory: str, output_directory: str) -> int: + """ + Filter and copy structures that have all conserved residues. + + Args: + pdb_directory: Source directory with PDB files + output_directory: Destination directory for filtered structures + + Returns: + Number of structures copied + """ + os.makedirs(output_directory, exist_ok=True) + + required_positions = set(pos for pos, _ in self.fully_conserved) + all_pdb_files = [f for f in os.listdir(pdb_directory) if f.endswith('.pdb')] + + copied_count = 0 + for struct_name, residue_coords in self.structures.items(): + if required_positions.issubset(residue_coords.keys()): + short_name = struct_name[:6] + matching_files = [f for f in all_pdb_files if f.startswith(short_name)] + if matching_files: + import shutil + pdb_file = os.path.join(pdb_directory, matching_files[0]) + shutil.copy(pdb_file, output_directory) + copied_count += 1 + + print(f"Copied {copied_count} structures with all conserved residues") + return copied_count + + def assign_labels_from_clusters(self, + cluster_directories: Dict[int, str]) -> None: + """ + Assign labels to structures based on cluster directory membership. + + Args: + cluster_directories: Dict mapping cluster label to directory path + e.g., {0: "path/to/cluster0", 1: "path/to/cluster1"} + """ + if self.intra_structure_df is None: + raise ValueError("Calculate distances first") + + # Build label mapping from cluster directories + label_names = [] + labels = [] + + for label, directory in cluster_directories.items(): + cluster_files = [f for f in os.listdir(directory) if f.endswith('.pdb')] + for filename in cluster_files: + structure_name = filename.split('.')[0] + label_names.append(structure_name) + labels.append(label) + + label_names = np.array(label_names) + labels = np.array(labels) + + print(f"Loaded {len(label_names)} labeled structures") + print(f"Label distribution: {dict(zip(*np.unique(labels, return_counts=True)))}") + + # Create mapping from structure prefix to label + label_mapping = {} + for i, label_name in enumerate(label_names): + prefix = label_name[:6] + label_mapping[prefix] = {'label': labels[i], 'label_name': label_name} + + # Add labels to dataframe + structure_labels = [] + structure_label_names = [] + + for struct_name in self.intra_structure_df['structure']: + struct_prefix = struct_name[:6] + if struct_prefix in label_mapping: + structure_labels.append(label_mapping[struct_prefix]['label']) + structure_label_names.append(label_mapping[struct_prefix]['label_name']) + else: + structure_labels.append(-1) + structure_label_names.append('Unknown') + + self.intra_structure_df['label'] = structure_labels + self.intra_structure_df['label_name'] = structure_label_names + + print(f"\nLabel summary:") + print(self.intra_structure_df['label'].value_counts()) + print(f"Structures with unknown labels: " + f"{(self.intra_structure_df['label'] == -1).sum()}") + + def build_feature_matrix(self, use_median_imputation: bool = True) -> Tuple[np.ndarray, np.ndarray]: + """ + Build feature matrix from distance measurements. + + Args: + use_median_imputation: Whether to impute missing values with median + + Returns: + Tuple of (feature_matrix, imputation_mask) + """ + if self.intra_structure_df is None: + raise ValueError("Calculate distances first") + + # Get unique residue pairs + unique_pairs_set = set() + for _, row in self.intra_structure_df.iterrows(): + pos1, pos2 = row['residue1_position'], row['residue2_position'] + pair = (min(pos1, pos2), max(pos1, pos2)) + unique_pairs_set.add(pair) + + self.unique_pairs = sorted(list(unique_pairs_set)) + pair_to_idx = {pair: idx for idx, pair in enumerate(self.unique_pairs)} + + # Calculate median distances for imputation + if use_median_imputation: + print("Calculating median distances for imputation...") + self.median_distances = {} + for pair in self.unique_pairs: + pos1, pos2 = pair + pair_data = self.intra_structure_df[ + ((self.intra_structure_df['residue1_position'] == pos1) & + (self.intra_structure_df['residue2_position'] == pos2)) | + ((self.intra_structure_df['residue1_position'] == pos2) & + (self.intra_structure_df['residue2_position'] == pos1)) + ] + self.median_distances[pair] = pair_data['distance'].median() + + # Filter to labeled structures only + labeled_df = self.intra_structure_df[self.intra_structure_df['label'] != -1] + unique_structures = labeled_df['structure'].unique() + self.structure_names = list(unique_structures) + + # Extract labels + label_dict = {} + for _, row in labeled_df.iterrows(): + if row['structure'] not in label_dict: + label_dict[row['structure']] = row['label'] + self.labels = np.array([label_dict[s] for s in self.structure_names]) + + # Build feature matrix + n_structures = len(self.structure_names) + n_features = len(self.unique_pairs) + + self.feature_matrix = np.zeros((n_structures, n_features)) + imputation_matrix = np.zeros((n_structures, n_features), dtype=bool) + + print(f"Building feature matrix ({n_structures} × {n_features})...") + + for i, struct_name in enumerate(tqdm(self.structure_names, desc="Building matrix")): + struct_data = labeled_df[labeled_df['structure'] == struct_name] + measured_pairs = set() + + for _, row in struct_data.iterrows(): + pos1, pos2 = row['residue1_position'], row['residue2_position'] + pair = (min(pos1, pos2), max(pos1, pos2)) + pair_idx = pair_to_idx[pair] + self.feature_matrix[i, pair_idx] = row['distance'] + measured_pairs.add(pair) + + # Impute missing values + if use_median_imputation: + for pair in self.unique_pairs: + if pair not in measured_pairs: + pair_idx = pair_to_idx[pair] + self.feature_matrix[i, pair_idx] = self.median_distances[pair] + imputation_matrix[i, pair_idx] = True + + # Report imputation statistics + total_values = self.feature_matrix.size + total_imputed = np.sum(imputation_matrix) + percent_imputed = (total_imputed / total_values) * 100 + + print(f"\nFeature Matrix Statistics:") + print(f" Shape: {self.feature_matrix.shape}") + print(f" Total values: {total_values}") + print(f" Measured values: {total_values - total_imputed} ({100 - percent_imputed:.1f}%)") + print(f" Imputed values: {total_imputed} ({percent_imputed:.1f}%)") + + return self.feature_matrix, imputation_matrix + + def balance_dataset(self, random_seed: int = 42) -> Tuple[np.ndarray, np.ndarray, List[str]]: + """ + Balance dataset by undersampling majority class. + + Args: + random_seed: Random seed for reproducibility + + Returns: + Tuple of (balanced_features, balanced_labels, balanced_structure_names) + """ + if self.feature_matrix is None or self.labels is None: + raise ValueError("Build feature matrix first") + + unique_classes, class_counts = np.unique(self.labels, return_counts=True) + print(f"Class distribution before balancing: {dict(zip(unique_classes, class_counts))}") + + majority_class = unique_classes[np.argmax(class_counts)] + minority_class = unique_classes[np.argmin(class_counts)] + minority_count = np.min(class_counts) + + # Get indices for each class + majority_indices = np.where(self.labels == majority_class)[0] + minority_indices = np.where(self.labels == minority_class)[0] + + # Randomly subsample majority class + np.random.seed(random_seed) + majority_indices_to_keep = np.random.choice(majority_indices, + minority_count, + replace=False) + + indices_to_keep = np.concatenate([majority_indices_to_keep, minority_indices]) + + balanced_features = self.feature_matrix[indices_to_keep] + balanced_labels = self.labels[indices_to_keep] + balanced_names = [self.structure_names[i] for i in indices_to_keep] + + print(f"Class distribution after balancing: " + f"{dict(zip(*np.unique(balanced_labels, return_counts=True)))}") + print(f"Total samples: {len(balanced_labels)}") + + return balanced_features, balanced_labels, balanced_names + + def filter_correlated_features(self, correlation_threshold: float = 0.90, + plot_histogram: bool = True, + plot_network: bool = False, + use_parallel: bool = True, + n_jobs: int = -1) -> Tuple[List[int], Dict]: + """ + Identify groups of highly correlated features and keep only the feature + with highest standard deviation from each group. + + Args: + correlation_threshold: Correlation coefficient threshold (default 0.90) + plot_histogram: Whether to plot correlation distribution + plot_network: Whether to plot correlation network graph + use_parallel: Whether to use parallel processing (default True) + n_jobs: Number of parallel jobs (-1 = all CPUs, default -1) + + Returns: + Tuple of (selected_feature_indices, analysis_info) + """ + if self.feature_matrix is None: + raise ValueError("Build feature matrix first") + + # ------------------------------------------------------------------ + # IMPORTANT FIX: + # The previous implementation attempted to materialize: + # 1) a full (n_features x n_features) correlation matrix, AND + # 2) a Python list of *all* pairwise correlations (~94 million pairs here). + # + # Even after the correlation chunks show 100% complete, the code still had to: + # - build the huge "correlations" list (nested Python loops) + # - iterate it again to build a graph + # This can take a very long time and can look like it "never ends". + # + # This rewritten version: + # - does NOT build/store the full correlation matrix + # - does NOT store all pairwise correlations + # - only keeps edges above the threshold (what we actually need) + # - uses a union-find to build correlated groups efficiently + # - optionally plots an approximate histogram via sampling + # ------------------------------------------------------------------ + + print("\n" + "="*60) + print("CORRELATION-BASED FEATURE SELECTION") + print("="*60) + + n_samples, n_features = self.feature_matrix.shape + print(f"\nCurrent feature matrix shape: ({n_samples}, {n_features})") + print(f"Has NaN values: {np.any(np.isnan(self.feature_matrix))}") + if use_parallel: + # Kept for API compatibility; block-wise BLAS already uses multithreaded BLAS. + print("Note: block-wise correlation uses BLAS; joblib parallel is not used here to avoid huge memory usage.") + + # Standard deviations (used for picking a representative feature per correlated group) + feature_std = np.nanstd(self.feature_matrix, axis=0) + + # Median-impute (for fast correlation math) without touching self.feature_matrix + X = self.feature_matrix.astype(float, copy=True) + med = np.nanmedian(X, axis=0) + med = np.where(np.isnan(med), 0.0, med) # all-NaN columns -> 0 + nan_mask = np.isnan(X) + if np.any(nan_mask): + X[nan_mask] = med[np.where(nan_mask)[1]] + + # Center + scale + X -= X.mean(axis=0) + std = X.std(axis=0, ddof=1) + std = np.where(std == 0.0, 1.0, std) + Z = X / std + + # Union-Find for correlated components + parent = np.arange(n_features) + rank = np.zeros(n_features, dtype=np.int32) + + def find(a: int) -> int: + while parent[a] != a: + parent[a] = parent[parent[a]] + a = parent[a] + return a + + def union(a: int, b: int) -> None: + ra, rb = find(a), find(b) + if ra == rb: + return + if rank[ra] < rank[rb]: + parent[ra] = rb + elif rank[ra] > rank[rb]: + parent[rb] = ra + else: + parent[rb] = ra + rank[ra] += 1 + + # Optional histogram via sampling (no full correlation storage) + hist_bins = np.linspace(-1.0, 1.0, 51) + hist_counts = np.zeros(len(hist_bins) - 1, dtype=np.int64) + + # Only store edges if plot_network is requested + edges_for_graph = [] if plot_network else None + + block = 512 + n_blocks = (n_features + block - 1) // block + total_block_pairs = (n_blocks * (n_blocks + 1)) // 2 + print(f"\nComputing correlation blocks (block={block}, blocks={n_blocks}x{n_blocks}, pairs={total_block_pairs})") + print(f"Threshold: r > {correlation_threshold}") + + pbar = tqdm(total=total_block_pairs, desc="Correlation blocks", unit="block") + for bi in range(n_blocks): + i0 = bi * block + i1 = min((bi + 1) * block, n_features) + Zi = Z[:, i0:i1] + + for bj in range(bi, n_blocks): + j0 = bj * block + j1 = min((bj + 1) * block, n_features) + Zj = Z[:, j0:j1] + + # (i_block x j_block) correlations + C = (Zi.T @ Zj) / (n_samples - 1) + if bi == bj: + np.fill_diagonal(C, -np.inf) + + if plot_histogram: + flat = C.ravel() + # sample to keep histogram fast + if flat.size > 200_000: + idx = np.random.choice(flat.size, size=200_000, replace=False) + flat = flat[idx] + flat = flat[np.isfinite(flat)] + if flat.size: + hist_counts += np.histogram(flat, bins=hist_bins)[0] + + # union correlated features + mask = C > correlation_threshold + if np.any(mask): + ii, jj = np.where(mask) + gi = ii + i0 + gj = jj + j0 + for a, b in zip(gi.tolist(), gj.tolist()): + union(a, b) + if edges_for_graph is not None: + edges_for_graph.append((a, b)) + + pbar.update(1) + pbar.close() + + if plot_histogram: + plt.figure(figsize=(12, 7)) + centers = 0.5 * (hist_bins[:-1] + hist_bins[1:]) + plt.bar(centers, hist_counts, width=(hist_bins[1] - hist_bins[0]), edgecolor="black", color="skyblue") + plt.axvline(x=correlation_threshold, color="red", linestyle="--", linewidth=2, label=f"Threshold = {correlation_threshold}") + plt.xlabel("Pearson Correlation Coefficient", fontsize=12) + plt.ylabel("Frequency (sampled)", fontsize=12) + plt.title("Distribution of Correlation Coefficients Between Features (sampled)", fontsize=14) + plt.legend() + plt.grid(True, alpha=0.3) + plt.tight_layout() + plt.show() + + # Build network graph only if requested + if plot_network: + import networkx as nx + print(f"\nBuilding correlation network (threshold = {correlation_threshold})...") + G = nx.Graph() + G.add_nodes_from(range(n_features)) + G.add_edges_from(edges_for_graph) + correlated_classes = list(nx.connected_components(G)) + else: + groups = {} + for i in range(n_features): + root = find(i) + groups.setdefault(root, set()).add(i) + correlated_classes = list(groups.values()) + + print(f"Found {len(correlated_classes)} correlated feature groups") + + # Select feature with highest STD from each correlated class + selected_features = [] + group_info = [] + + print("\nCorrelated Feature Classes (showing only groups with >1 feature):") + print("="*60) + + for idx, feature_class in enumerate(correlated_classes): + feature_list = list(feature_class) + std_values = [feature_std[f] for f in feature_list] + + # Get feature with highest standard deviation + max_std_idx = np.argmax(std_values) + max_std_feature = feature_list[max_std_idx] + + selected_features.append(max_std_feature) + + # Store group info + feature_pairs = [self.unique_pairs[f_idx] for f_idx in feature_list] + selected_pair = self.unique_pairs[max_std_feature] + + group_info.append({ + 'group_id': idx + 1, + 'size': len(feature_class), + 'features': feature_pairs, + 'std_values': std_values, + 'selected_feature': max_std_feature, + 'selected_pair': selected_pair, + 'selected_std': feature_std[max_std_feature] + }) + + # Print only groups with multiple features (avoid massive logs) + if len(feature_class) > 1: + print(f"\nGroup {idx+1}: {len(feature_class)} correlated features") + print(f" Features: {feature_pairs}") + print(f" STDs: {[round(s, 4) for s in std_values]}") + print(f" Selected: {selected_pair} (STD = {feature_std[max_std_feature]:.4f})") + + # Plot network if requested + if plot_network: + self._plot_correlation_network(G, correlated_classes, feature_std, correlation_threshold) + + print(f"\n📊 Feature Selection Summary:") + print(f" Original features: {n_features}") + print(f" Selected features: {len(selected_features)}") + print(f" Features removed: {n_features - len(selected_features)}") + + analysis_info = { + 'correlation_matrix': None, # intentionally not materialized + 'correlated_classes': correlated_classes, + 'group_info': group_info, + 'feature_std': feature_std + } + + return selected_features, analysis_info + + def _plot_correlation_network(self, G, correlated_classes, feature_std, threshold): + """Helper method to plot correlation network.""" + import networkx as nx + + plt.figure(figsize=(16, 12)) + + # Create color map + color_map = plt.cm.get_cmap('tab20', len(correlated_classes)) + node_colors = [] + node_sizes = [] + + for node in G.nodes(): + for idx, component in enumerate(correlated_classes): + if node in component: + node_colors.append(color_map(idx)) + node_sizes.append(300 * feature_std[node] / np.max(feature_std) + 50) + break + + # Edge widths based on correlation + edge_weights = [G[u][v]['weight'] for u, v in G.edges()] + edge_widths = [3 * w for w in edge_weights] + + # Node labels + node_labels = {node: f"{self.unique_pairs[node][0]}-{self.unique_pairs[node][1]}" + for node in G.nodes()} + + # Layout + pos = nx.spring_layout(G, seed=42, k=0.5) + + # Draw + nx.draw_networkx_nodes(G, pos, node_color=node_colors, node_size=node_sizes) + nx.draw_networkx_edges(G, pos, width=edge_widths, alpha=0.7, edge_color='gray') + nx.draw_networkx_labels(G, pos, labels=node_labels, font_size=8, + font_family='sans-serif', font_weight='bold') + + plt.title(f'Feature Correlation Network (r > {threshold})', fontsize=16) + plt.axis('off') + plt.tight_layout() + plt.show() + + def apply_feature_selection(self, selected_indices: List[int]) -> None: + """ + Apply feature selection by keeping only selected features. + + Args: + selected_indices: List of feature indices to keep + """ + if self.feature_matrix is None: + raise ValueError("Build feature matrix first") + + # Sort indices to maintain order + selected_indices = sorted(selected_indices) + + # Filter feature matrix + self.feature_matrix = self.feature_matrix[:, selected_indices] + self.unique_pairs = [self.unique_pairs[i] for i in selected_indices] + + print(f"\n✅ Applied feature selection") + print(f" New matrix shape: {self.feature_matrix.shape}") + print(f" Features retained: {len(self.unique_pairs)}") + + def filter_same_mean_features(self, mean_tolerance: float = 0.01, + remove: bool = True) -> Dict: + """ + Filter features with the same mean, keeping only the one with highest standard deviation. + + Features with similar means (within tolerance) are grouped together, and only + the feature with the highest STD is retained from each group. + + Args: + mean_tolerance: Tolerance for considering means as "same" (in Angstroms) + remove: If True, apply filtering to the feature matrix + + Returns: + Dictionary with filtering information + """ + if self.feature_matrix is None or not self.unique_pairs: + raise ValueError("Build feature matrix first") + + print("\n" + "="*60) + print("FILTERING SAME-MEAN FEATURES") + print("="*60) + + n_features = len(self.unique_pairs) + print(f"\nFeatures before filtering: {n_features}") + + # Calculate mean and std for each feature + has_nan = np.any(np.isnan(self.feature_matrix)) + if has_nan: + feature_means = np.nanmean(self.feature_matrix, axis=0) + feature_stds = np.nanstd(self.feature_matrix, axis=0) + else: + feature_means = np.mean(self.feature_matrix, axis=0) + feature_stds = np.std(self.feature_matrix, axis=0) + + # Group features by similar means + mean_groups = {} + for i in range(n_features): + mean_val = feature_means[i] + + # Find if this mean belongs to an existing group + found_group = False + for group_mean in list(mean_groups.keys()): + if abs(mean_val - group_mean) <= mean_tolerance: + mean_groups[group_mean].append(i) + found_group = True + break + + if not found_group: + mean_groups[mean_val] = [i] + + # Select feature with highest STD from each group + features_to_keep = [] + features_removed = [] + + for group_mean, feature_indices in mean_groups.items(): + if len(feature_indices) == 1: + features_to_keep.append(feature_indices[0]) + else: + # Multiple features with same mean - keep highest STD + stds = [feature_stds[i] for i in feature_indices] + max_std_idx = np.argmax(stds) + selected_feature = feature_indices[max_std_idx] + features_to_keep.append(selected_feature) + + # Track removed features + for i in feature_indices: + if i != selected_feature: + features_removed.append({ + 'feature_idx': i, + 'pair': self.unique_pairs[i], + 'mean': feature_means[i], + 'std': feature_stds[i] + }) + + print(f"\nFound {len(mean_groups)} mean groups") + print(f"Features with duplicate means: {len(features_removed)}") + + if remove and features_removed: + # Apply filtering + features_to_keep = sorted(features_to_keep) + self.feature_matrix = self.feature_matrix[:, features_to_keep] + self.unique_pairs = [self.unique_pairs[i] for i in features_to_keep] + + print(f"\n✂️ Removed {len(features_removed)} features with duplicate means") + print(f" Features remaining: {len(self.unique_pairs)}") + + return { + 'n_groups': len(mean_groups), + 'n_removed': len(features_removed), + 'removed_features': features_removed + } + + def filter_anova_features(self, n_features: int = 300, + plot_scores: bool = False, + remove: bool = True) -> np.ndarray: + """ + Filter features using ANOVA F-value, keeping top N features that best separate classes. + + Uses sklearn's f_classif to compute F-statistic for each feature. + Features with higher F-values better distinguish between classes. + + Args: + n_features: Number of top features to keep (default 300) + plot_scores: Whether to plot F-value distribution (default False) + remove: If True, apply filtering to the feature matrix + + Returns: + Array of selected feature indices + """ + if self.feature_matrix is None or not self.unique_pairs: + raise ValueError("Build feature matrix first") + + if self.labels is None: + raise ValueError("Labels required for ANOVA F-value selection") + + from sklearn.feature_selection import f_classif + + print("\n" + "="*60) + print("ANOVA F-VALUE FEATURE SELECTION") + print("="*60) + + n_features_before = len(self.unique_pairs) + print(f"\nFeatures before filtering: {n_features_before}") + print(f"Target features to keep: {n_features}") + + # Compute F-statistics for each feature + print("Computing ANOVA F-values...") + + # Handle NaN values: compute F-statistic only on valid samples + f_scores = np.zeros(n_features_before) + p_values = np.ones(n_features_before) + + for i in tqdm(range(n_features_before), desc="Computing F-values"): + # Get valid samples (non-NaN) for this feature + valid_mask = ~np.isnan(self.feature_matrix[:, i]) + + if np.sum(valid_mask) > 2: # Need at least 3 samples + feature_data = self.feature_matrix[valid_mask, i].reshape(-1, 1) + feature_labels = self.labels[valid_mask] + + # Check if we have both classes + unique_labels = np.unique(feature_labels) + if len(unique_labels) > 1: + f_stat, p_val = f_classif(feature_data, feature_labels) + f_scores[i] = f_stat[0] + p_values[i] = p_val[0] + + # Select top N features by F-score + n_to_select = min(n_features, n_features_before) + top_indices = np.argsort(f_scores)[::-1][:n_to_select] + top_indices = np.sort(top_indices) # Keep original order + + # Plot F-values if requested + if plot_scores: + plt.figure(figsize=(12, 5)) + + plt.subplot(1, 2, 1) + plt.hist(f_scores[f_scores > 0], bins=50, edgecolor='black', color='skyblue') + plt.axvline(f_scores[top_indices[-1]], color='red', linestyle='--', + label=f'Selection threshold (F={f_scores[top_indices[-1]]:.2f})') + plt.xlabel('F-score', fontsize=12) + plt.ylabel('Frequency', fontsize=12) + plt.title('Distribution of ANOVA F-scores', fontsize=14) + plt.legend() + plt.grid(True, alpha=0.3) + + plt.subplot(1, 2, 2) + sorted_f_scores = np.sort(f_scores)[::-1] + plt.plot(range(len(sorted_f_scores)), sorted_f_scores, linewidth=2) + plt.axvline(n_to_select, color='red', linestyle='--', + label=f'Top {n_to_select} features') + plt.axhline(f_scores[top_indices[-1]], color='red', linestyle='--', alpha=0.5) + plt.xlabel('Feature rank', fontsize=12) + plt.ylabel('F-score', fontsize=12) + plt.title('Ranked F-scores', fontsize=14) + plt.legend() + plt.grid(True, alpha=0.3) + plt.yscale('log') + + plt.tight_layout() + plt.show() + + n_removed = n_features_before - n_to_select + + print(f"\n📊 ANOVA F-value selection results:") + print(f" Features removed: {n_removed}") + print(f" Features remaining: {n_to_select}") + print(f" F-score range: {f_scores[top_indices].min():.2f} - {f_scores[top_indices].max():.2f}") + + if remove and n_removed > 0: + # Apply filtering + self.feature_matrix = self.feature_matrix[:, top_indices] + self.unique_pairs = [self.unique_pairs[i] for i in top_indices] + + print(f"\n✂️ Applied ANOVA F-value filtering") + print(f" New matrix shape: {self.feature_matrix.shape}") + + return top_indices + + def filter_low_variance_features(self, variance_threshold: float = 0.1, + remove: bool = True) -> np.ndarray: + """ + Filter features with low variance using sklearn's VarianceThreshold. + + Args: + variance_threshold: Minimum variance threshold (default 0.1) + remove: If True, apply filtering to the feature matrix + + Returns: + Array of selected feature indices + """ + if self.feature_matrix is None or not self.unique_pairs: + raise ValueError("Build feature matrix first") + + from sklearn.feature_selection import VarianceThreshold + + print("\n" + "="*60) + print("FILTERING LOW VARIANCE FEATURES") + print("="*60) + + n_features_before = len(self.unique_pairs) + print(f"\nFeatures before filtering: {n_features_before}") + print(f"Variance threshold: {variance_threshold}") + + # Handle NaN values by computing variance manually + has_nan = np.any(np.isnan(self.feature_matrix)) + if has_nan: + print("Computing variance with NaN handling...") + variances = np.nanvar(self.feature_matrix, axis=0) + features_to_keep = variances >= variance_threshold + selected_indices = np.where(features_to_keep)[0] + else: + # Use sklearn for clean data + selector = VarianceThreshold(threshold=variance_threshold) + selector.fit(self.feature_matrix) + selected_indices = selector.get_support(indices=True) + + n_features_after = len(selected_indices) + n_removed = n_features_before - n_features_after + + print(f"\n📊 Variance filtering results:") + print(f" Features removed: {n_removed}") + print(f" Features remaining: {n_features_after}") + + if remove and n_removed > 0: + # Apply filtering + self.feature_matrix = self.feature_matrix[:, selected_indices] + self.unique_pairs = [self.unique_pairs[i] for i in selected_indices] + + print(f"\n✂️ Applied variance filtering") + print(f" New matrix shape: {self.feature_matrix.shape}") + + return selected_indices + + def filter_consecutive_residues(self, remove: bool = True) -> List[Tuple[int, int]]: + """ + Find and optionally remove features where residues are consecutive (e.g., 130-131). + + Consecutive residues are often not informative for conformational analysis + since they are always close together in the protein structure. + + Args: + remove: If True, remove these features from the matrix + + Returns: + List of consecutive residue pairs that were found/removed + """ + if self.feature_matrix is None or not self.unique_pairs: + raise ValueError("Build feature matrix first") + + consecutive_pairs = [] + features_to_keep = [] + + for idx, (res1, res2) in enumerate(self.unique_pairs): + # Check if residues are consecutive + if abs(res2 - res1) == 1: + consecutive_pairs.append((res1, res2)) + features_to_keep.append(False) + else: + features_to_keep.append(True) + + print(f"\n🔍 Found {len(consecutive_pairs)} features with consecutive residue indices:") + if consecutive_pairs: + for res1, res2 in consecutive_pairs[:10]: # Show first 10 + print(f" {res1}-{res2}") + if len(consecutive_pairs) > 10: + print(f" ... and {len(consecutive_pairs) - 10} more") + + if remove and consecutive_pairs: + # Remove consecutive features + features_to_keep = np.array(features_to_keep) + self.feature_matrix = self.feature_matrix[:, features_to_keep] + self.unique_pairs = [pair for pair, keep in zip(self.unique_pairs, features_to_keep) if keep] + + print(f"✂️ Removed {len(consecutive_pairs)} consecutive residue features") + print(f" New feature count: {len(self.unique_pairs)}") + + return consecutive_pairs + + def drop_nan_features(self, max_nan_fraction: float = 1.0) -> Tuple[int, int]: + """ + Drop features (residue pairs) and structures with too many NaN values. + + Args: + max_nan_fraction: Maximum fraction of NaN values allowed. + 1.0 = only drop if ALL values are NaN + 0.5 = drop if more than 50% are NaN + + Returns: + Tuple of (features_dropped, structures_dropped) + """ + if self.feature_matrix is None: + raise ValueError("Build feature matrix first") + + original_shape = self.feature_matrix.shape + + # Drop features (columns) with too many NaN + nan_fraction_per_feature = np.isnan(self.feature_matrix).sum(axis=0) / self.feature_matrix.shape[0] + features_to_keep = nan_fraction_per_feature <= max_nan_fraction + + self.feature_matrix = self.feature_matrix[:, features_to_keep] + self.unique_pairs = [pair for pair, keep in zip(self.unique_pairs, features_to_keep) if keep] + + # Drop structures (rows) with too many NaN + nan_fraction_per_structure = np.isnan(self.feature_matrix).sum(axis=1) / self.feature_matrix.shape[1] + structures_to_keep = nan_fraction_per_structure <= max_nan_fraction + + self.feature_matrix = self.feature_matrix[structures_to_keep, :] + self.structure_names = [name for name, keep in zip(self.structure_names, structures_to_keep) if keep] + if self.labels is not None: + self.labels = self.labels[structures_to_keep] + + new_shape = self.feature_matrix.shape + features_dropped = original_shape[1] - new_shape[1] + structures_dropped = original_shape[0] - new_shape[0] + + print(f"\n🗑️ Dropped:") + print(f" Features (residue pairs): {features_dropped}") + print(f" Structures: {structures_dropped}") + print(f" New matrix shape: {new_shape[0]} structures × {new_shape[1]} features") + + return features_dropped, structures_dropped + + def find_outlier_distances(self, threshold: float = 70.0, set_to_nan: bool = True) -> pd.DataFrame: + """ + Find distances exceeding a threshold and optionally set them to NaN. + + This filters individual outlier distance values rather than removing entire + structures or features. Outlier values are replaced with NaN in the feature matrix. + + Args: + threshold: Distance threshold in Angstroms + set_to_nan: If True, set outlier values to NaN in feature_matrix + + Returns: + DataFrame of outlier distances before filtering + """ + if self.feature_matrix is None: + raise ValueError("Build feature matrix first") + + # Find outliers + large_indices = np.where(self.feature_matrix > threshold) + results = [] + + for row_idx, col_idx in zip(large_indices[0], large_indices[1]): + structure_name = self.structure_names[row_idx] + feature_pair = self.unique_pairs[col_idx] + distance = self.feature_matrix[row_idx, col_idx] + + results.append({ + 'structure': structure_name, + 'residue_pair': f"{feature_pair[0]}-{feature_pair[1]}", + 'distance': distance, + 'structure_idx': row_idx, + 'feature_idx': col_idx + }) + + if results: + outliers_df = pd.DataFrame(results).sort_values('distance', ascending=False) + + # Set outliers to NaN if requested + if set_to_nan: + for _, row in outliers_df.iterrows(): + self.feature_matrix[row['structure_idx'], row['feature_idx']] = np.nan + + # Calculate statistics + affected_features = outliers_df.groupby('residue_pair').size().sort_values(ascending=False) + + print(f"\n🔍 Found {len(outliers_df)} outlier distances > {threshold}Å") + print(f"✂️ Set {len(outliers_df)} values to NaN in feature matrix") + print(f"\n📊 Affected features: {len(affected_features)} residue pairs") + print(f"\nTop 10 most affected features:") + for pair, count in affected_features.head(10).items(): + print(f" {pair}: {count} outlier value(s)") + + # Calculate how many valid values remain per feature + n_structures = len(self.structure_names) + print(f"\n📈 Valid measurements per affected feature:") + for pair in affected_features.head(10).index: + feature_idx = outliers_df[outliers_df['residue_pair'] == pair]['feature_idx'].iloc[0] + n_valid = np.sum(~np.isnan(self.feature_matrix[:, feature_idx])) + print(f" {pair}: {n_valid}/{n_structures} structures have valid data") + else: + print(f"Found {len(outliers_df)} distances > {threshold} Å") + + # Return DataFrame without internal indices + return outliers_df.drop(columns=['structure_idx', 'feature_idx']) + else: + print(f"✅ No distances > {threshold} Å found") + return pd.DataFrame(columns=['structure', 'residue_pair', 'distance']) + + def filter_outlier_distances_and_drop_nan( + self, + threshold: float = 50.0, + *, + set_to_nan: bool = True, + max_nan_fraction: float = 1.0, + verbose: bool = True, + outliers_csv_path: Optional[str] = "outlier_distances.csv", + print_top_n: int = 10, + ) -> Dict: + """ + Convenience pipeline step: + 1) Replace distance outliers (> threshold Å) with NaN + 2) Drop all-NaN (or high-NaN) features and structures + + This is equivalent to the long notebook snippet used for initial cleanup. + + Args: + threshold: Distance threshold in Angstroms for outlier detection + set_to_nan: If True, outlier values are replaced with NaN in feature_matrix + max_nan_fraction: Maximum NaN fraction allowed in a feature/structure. + 1.0 = drop only if ALL values are NaN + verbose: If True, print before/after summaries + outliers_csv_path: If provided, save the outlier table to this CSV path + print_top_n: If saving outliers, print the top-N largest outliers to stdout + + Returns: + dict with summary statistics and the outliers dataframe + """ + if self.feature_matrix is None: + raise ValueError("Feature matrix not built yet. Build feature matrix first.") + + total_entries = int(self.feature_matrix.size) + n_valid_before = int(np.sum(~np.isnan(self.feature_matrix))) + shape_before = tuple(self.feature_matrix.shape) + + if verbose: + print("=" * 60) + print(f"FILTERING OUTLIER DISTANCES (>{threshold}Å)") + print("=" * 60) + print("\n📊 Before filtering:") + print(f" Matrix shape: {shape_before[0]:,} structures × {shape_before[1]:,} residue pairs") + print(f" Total entries: {total_entries:,}") + print(f" Valid measurements: {n_valid_before:,}") + print(f" NaN values: {total_entries - n_valid_before:,}") + print(f"\n🔍 Searching for outliers >{threshold}Å...") + + outliers_df = self.find_outlier_distances(threshold=threshold, set_to_nan=set_to_nan) + + n_valid_after_outliers = int(np.sum(~np.isnan(self.feature_matrix))) + outlier_values_removed = n_valid_before - n_valid_after_outliers + + if verbose: + print(f"\n📊 After filtering outliers:") + print(f" Valid measurements: {n_valid_after_outliers:,}") + print(f" NaN values: {total_entries - n_valid_after_outliers:,}") + print(f" Measurements removed: {outlier_values_removed:,}") + print(f"\n🗑️ Dropping NaN features and structures (max_nan_fraction={max_nan_fraction})...") + + features_dropped, structures_dropped = self.drop_nan_features(max_nan_fraction=max_nan_fraction) + + shape_after = tuple(self.feature_matrix.shape) + n_valid_final = int(np.sum(~np.isnan(self.feature_matrix))) + + # Final statistics + optional outlier export (mirrors notebook behavior) + if verbose: + final_total = int(self.feature_matrix.size) + print(f"\n📊 Final feature matrix:") + print(f" Matrix shape: {shape_after[0]:,} structures × {shape_after[1]:,} residue pairs") + print(f" Total entries: {final_total:,}") + print(f" Valid measurements: {n_valid_final:,}") + print(f" NaN values: {final_total - n_valid_final:,}") + + if outliers_csv_path and hasattr(outliers_df, "empty") and not outliers_df.empty: + outliers_df.to_csv(outliers_csv_path, index=False) + if verbose: + print(f"\n💾 Saved outlier details to: {outliers_csv_path}") + if print_top_n and print_top_n > 0: + print(f"\nTop {min(print_top_n, len(outliers_df))} largest outlier distances (before filtering):") + print(outliers_df.head(print_top_n).to_string(index=False)) + + return { + "threshold": threshold, + "set_to_nan": set_to_nan, + "max_nan_fraction": max_nan_fraction, + "shape_before": shape_before, + "shape_after": shape_after, + "total_entries_before": total_entries, + "valid_measurements_before": n_valid_before, + "valid_measurements_after_outliers": n_valid_after_outliers, + "valid_measurements_after_drop": n_valid_final, + "measurements_removed_as_outliers": outlier_values_removed, + "features_dropped": features_dropped, + "structures_dropped": structures_dropped, + "outliers": outliers_df, + } + + def impute_remaining_nan(self, strategy: str = 'median') -> Tuple[int, int]: + """ + Impute any remaining NaN values in the feature matrix. + + Args: + strategy: Imputation strategy ('median', 'mean', or 'zero') + + Returns: + Tuple of (number of NaN values imputed, total matrix size) + """ + if self.feature_matrix is None: + raise ValueError("Feature matrix not yet built") + + # Count NaN values before imputation + nan_count = np.sum(np.isnan(self.feature_matrix)) + total_size = self.feature_matrix.size + + if nan_count == 0: + print("✅ No NaN values to impute") + return 0, total_size + + print(f"\n{'='*60}") + print(f"IMPUTING REMAINING NaN VALUES") + print(f"{'='*60}") + print(f"📊 Before imputation:") + print(f" NaN values: {nan_count:,} ({100*nan_count/total_size:.2f}%)") + print(f" Valid values: {total_size - nan_count:,} ({100*(total_size-nan_count)/total_size:.2f}%)") + + # Impute column-wise (per feature) + if strategy == 'median': + col_impute_values = np.nanmedian(self.feature_matrix, axis=0) + elif strategy == 'mean': + col_impute_values = np.nanmean(self.feature_matrix, axis=0) + elif strategy == 'zero': + col_impute_values = np.zeros(self.feature_matrix.shape[1]) + else: + raise ValueError(f"Unknown strategy: {strategy}. Use 'median', 'mean', or 'zero'") + + # Replace NaN values with imputed values + for col_idx in range(self.feature_matrix.shape[1]): + nan_mask = np.isnan(self.feature_matrix[:, col_idx]) + if np.any(nan_mask): + self.feature_matrix[nan_mask, col_idx] = col_impute_values[col_idx] + + # Verify no NaN values remain + remaining_nan = np.sum(np.isnan(self.feature_matrix)) + + print(f"\n📈 After imputation:") + print(f" Strategy: {strategy}") + print(f" Imputed values: {nan_count:,}") + print(f" Remaining NaN: {remaining_nan:,}") + + if remaining_nan > 0: + print(f"\n⚠️ Warning: {remaining_nan} NaN values could not be imputed") + print(" (likely entire columns with all NaN values)") + else: + print(f"\n✅ All NaN values successfully imputed!") + + return nan_count, total_size + + def save_results(self, output_prefix: str = "") -> None: + """ + Save all computed results to files. + + Args: + output_prefix: Prefix for output filenames + """ + if self.intra_structure_df is not None: + filename = f"{output_prefix}intra_structure_distances.csv" + self.intra_structure_df.to_csv(filename, index=False) + print(f"Saved distance data to '{filename}'") + + if self.feature_matrix is not None: + feature_names = [f"{p[0]}-{p[1]}" for p in self.unique_pairs] + feature_df = pd.DataFrame(self.feature_matrix, + index=self.structure_names, + columns=feature_names) + filename = f"{output_prefix}feature_matrix.csv" + feature_df.to_csv(filename) + print(f"Saved feature matrix to '{filename}'") + + if self.labels is not None: + labels_df = pd.DataFrame({ + 'structure': self.structure_names, + 'label': self.labels + }) + filename = f"{output_prefix}labels.csv" + labels_df.to_csv(filename, index=False) + print(f"Saved labels to '{filename}'") + + # Save reference data + reference_data = { + 'fully_conserved': self.fully_conserved, + 'dfg_index': self.dfg_index, + 'ape_index': self.ape_index, + 'unique_pairs': self.unique_pairs, + 'median_distances': self.median_distances, + 'structures': self.structures + } + filename = f"{output_prefix}reference_data.pkl" + with open(filename, 'wb') as f: + pickle.dump(reference_data, f) + print(f"Saved reference data to '{filename}'") + + def load_results(self, reference_file: str) -> None: + """ + Load previously computed results. + + Args: + reference_file: Path to pickled reference data file + """ + with open(reference_file, 'rb') as f: + data = pickle.load(f) + self.fully_conserved = data['fully_conserved'] + self.dfg_index = data['dfg_index'] + self.ape_index = data['ape_index'] + self.unique_pairs = data.get('unique_pairs', []) + self.median_distances = data.get('median_distances', {}) + self.structures = data.get('structures', {}) + print(f"Loaded reference data from '{reference_file}'") + + def plot_distance_heatmaps(self, + n_examples: int = 4, + save_dir: Optional[str] = None) -> None: + """ + Generate distance heatmaps for structures. + + Args: + n_examples: Number of example heatmaps to display + save_dir: If provided, save individual heatmaps to this directory + """ + if self.intra_structure_df is None: + raise ValueError("Calculate distances first") + + all_positions = [pos for pos, _ in self.fully_conserved] + n_positions = len(all_positions) + pos_to_idx = {pos: idx for idx, pos in enumerate(all_positions)} + + all_distances = self.intra_structure_df['distance'].values + vmin = np.min(all_distances) + vmax = np.percentile(all_distances, 95) + + unique_structures = self.intra_structure_df['structure'].unique() + + # Plot examples + n_examples = min(n_examples, len(unique_structures)) + fig, axes = plt.subplots(1, n_examples, figsize=(5*n_examples, 5)) + if n_examples == 1: + axes = [axes] + + for i, struct_name in enumerate(unique_structures[:n_examples]): + dist_matrix = np.full((n_positions, n_positions), np.nan) + np.fill_diagonal(dist_matrix, 0) + + struct_data = self.intra_structure_df[ + self.intra_structure_df['structure'] == struct_name + ] + + for _, row in struct_data.iterrows(): + i_idx = pos_to_idx[row['residue1_position']] + j_idx = pos_to_idx[row['residue2_position']] + dist_matrix[i_idx, j_idx] = row['distance'] + dist_matrix[j_idx, i_idx] = row['distance'] + + mask = np.isnan(dist_matrix) + sns.heatmap(dist_matrix, ax=axes[i], cmap='viridis', mask=mask, + vmin=vmin, vmax=vmax, xticklabels=False, yticklabels=False, + cbar_kws={'label': 'Distance (Å)'}) + axes[i].set_title(f"{struct_name[:8]}\n{np.sum(~np.isnan(dist_matrix[0]))} residues") + + plt.tight_layout() + plt.suptitle('Intra-Structure Distance Matrices', fontsize=16, y=1.02) + plt.show() + + # Save individual heatmaps if requested + if save_dir: + os.makedirs(save_dir, exist_ok=True) + print(f"\nSaving heatmaps to {save_dir}...") + + for struct_name in tqdm(unique_structures, desc="Generating heatmaps"): + dist_matrix = np.full((n_positions, n_positions), np.nan) + np.fill_diagonal(dist_matrix, 0) + + struct_data = self.intra_structure_df[ + self.intra_structure_df['structure'] == struct_name + ] + + for _, row in struct_data.iterrows(): + i_idx = pos_to_idx[row['residue1_position']] + j_idx = pos_to_idx[row['residue2_position']] + dist_matrix[i_idx, j_idx] = row['distance'] + dist_matrix[j_idx, i_idx] = row['distance'] + + mask = np.isnan(dist_matrix) + + plt.figure(figsize=(10, 8)) + sns.heatmap(dist_matrix, cmap='viridis', mask=mask, + vmin=vmin, vmax=vmax, + cbar_kws={'label': 'Distance (Å)'}) + plt.title(f"Distance Matrix: {struct_name}") + plt.savefig(f"{save_dir}/{struct_name[:8]}_heatmap.png", + dpi=200, bbox_inches='tight') + plt.close() + diff --git a/fitting_class.py b/fitting_class.py new file mode 100644 index 0000000..f7d0b4f --- /dev/null +++ b/fitting_class.py @@ -0,0 +1,524 @@ +#!/usr/bin/env python3 +""" +Protein Structure Fitting Class + +This module provides a class-based approach for fitting protein structures using +cubic interpolation along the backbone. It works with already CA-stripped structures. +""" + +import os +import tempfile +import numpy as np +from scipy.interpolate import interp1d +import Bio.PDB as PDB +import mdtraj as md +import matplotlib.pyplot as plt +from glob import glob +from tqdm import tqdm +import copy + + +class Fitting: + """ + A class for fitting protein structures using cubic interpolation along the backbone. + Assumes input structures are already CA-stripped. + """ + + # Hardcoded template metadata extracted from `template.pdb` (CA-only, chain A, resid 593..619) + # This avoids any runtime dependency on an external template file. + _TEMPLATE_CHAIN_ID = "A" + _TEMPLATE_RESIDUES = [ + ("ASP", 593), + ("PHE", 594), + ("GLY", 595), + ("LEU", 596), + ("ALA", 597), + ("THR", 598), + ("VAL", 599), + ("LYS", 600), + ("SER", 601), + ("ARG", 602), + ("TRP", 603), + ("SER", 604), + ("GLY", 605), + ("SER", 606), + ("HIS", 607), + ("GLN", 608), + ("PHE", 609), + ("GLU", 610), + ("GLN", 611), + ("LEU", 612), + ("SER", 613), + ("GLY", 614), + ("SER", 615), + ("ILE", 616), + ("LEU", 617), + ("TRP", 618), + ("MET", 619), + ] + + def __init__(self, template_path: str | None = None): + """ + Initialize the Fitting class. + + Parameters: + ----------- + template_path : str | None + Optional path to the template PDB file for CA atom configuration. + If None, an in-memory template is built from hardcoded metadata. + """ + self.template_path = template_path + self.template_model = None + self.Nnew = 0 + self._init_template() + + def _init_template(self): + """ + Initialize the template model. + + If template_path is provided and exists, load it. Otherwise build an in-memory + CA-only template from hardcoded residue metadata. + """ + if self.template_path and os.path.exists(self.template_path): + self._load_template_from_file(self.template_path) + else: + self._build_template_in_memory() + + def _load_template_from_file(self, template_path: str): + """Load the template structure from a PDB file and count CA atoms.""" + try: + parser = PDB.PDBParser(QUIET=True) + structure = parser.get_structure("template", template_path) + self.template_model = structure[0] + self.Nnew = len([atom for atom in self.template_model.get_atoms() if atom.get_id() == "CA"]) + print(f"Template loaded from file with {self.Nnew} CA atoms: {template_path}") + except Exception as e: + print(f"Error loading template from file: {e}") + raise + + def _build_template_in_memory(self): + """Build a minimal Bio.PDB Model containing only CA atoms with desired residue numbering.""" + from Bio.PDB.Structure import Structure + from Bio.PDB.Model import Model + from Bio.PDB.Chain import Chain + from Bio.PDB.Residue import Residue + from Bio.PDB.Atom import Atom + + structure = Structure("template") + model = Model(0) + chain = Chain(self._TEMPLATE_CHAIN_ID) + + serial_number = 1 + for resname, resseq in self._TEMPLATE_RESIDUES: + residue_id = (" ", int(resseq), " ") + residue = Residue(residue_id, resname, " ") + atom = Atom( + "CA", + np.array([0.0, 0.0, 0.0], dtype=float), + bfactor=0.0, + occupancy=1.0, + altloc=" ", + fullname=" CA ", + serial_number=serial_number, + element="C", + ) + serial_number += 1 + residue.add(atom) + chain.add(residue) + + model.add(chain) + structure.add(model) + + self.template_model = model + self.Nnew = len(self._TEMPLATE_RESIDUES) + print(f"In-memory template initialized with {self.Nnew} CA atoms (no template.pdb needed)") + + def read_structure(self, input_data): + """ + Read PDB file or trajectory object and return the first model. + + Parameters: + ----------- + input_data : str or md.Trajectory + Either a file path to a PDB file or a trajectory object + + Returns: + -------- + Bio.PDB.Model + The first model from the structure + """ + if isinstance(input_data, str): + # If input is a string, treat it as a file path + parser = PDB.PDBParser(QUIET=True) + structure = parser.get_structure('structure', input_data) + elif isinstance(input_data, md.Trajectory): + # If input is a trajectory, save to temp PDB and read + with tempfile.NamedTemporaryFile(suffix=".pdb", delete=False) as tmpfile: + input_data.save(tmpfile.name) + tmpfile.close() + parser = PDB.PDBParser(QUIET=True) + structure = parser.get_structure('structure', tmpfile.name) + os.unlink(tmpfile.name) + else: + raise ValueError("Unsupported input type. Provide a file path or md.Trajectory.") + return structure[0] + + def _extract_ca_coordinates(self, model): + """ + Extract CA atom coordinates from a model. + + Parameters: + ----------- + model : Bio.PDB.Model + The protein model + + Returns: + -------- + numpy.ndarray + Array of CA atom coordinates + """ + atom_list = [atom for atom in model.get_atoms() if atom.get_id() == 'CA'] + return np.array([atom.coord for atom in atom_list]) + + def _fit_cubic_interpolation(self, coordinates): + """ + Fit cubic interpolation for each axis (x, y, z). + + Parameters: + ----------- + coordinates : numpy.ndarray + Array of CA atom coordinates + + Returns: + -------- + dict + Dictionary containing interpolation functions for each dimension + """ + n = len(coordinates) + dims = ['x', 'y', 'z'] + fits = {} + + for j, dim in enumerate(dims): + fits[dim] = interp1d(np.arange(n), coordinates[:, j], kind='cubic', fill_value='extrapolate') + + return fits + + def _calculate_arc_length_parameterization(self, fits, n): + """ + Calculate arc length parameterization for even spacing. + + Parameters: + ----------- + fits : dict + Dictionary of interpolation functions + n : int + Number of original points + + Returns: + -------- + tuple + (X, pt) where X is the fine grid and pt are indices for evenly spaced points + """ + dims = ['x', 'y', 'z'] + + # Create a finer grid of points (X) for interpolation + X = np.arange(0, n - 1, 0.1) + + # Gradient in each dimension + dYdX = {dim: np.gradient(fits[dim](X)) for dim in dims} + + # Speed along path (magnitude of the gradient) + Y = np.sqrt(sum(np.square(dYdX[dim]) for dim in dims)) + + # Total arc length (area under the speed curve) + L = np.trapz(Y, X) + + # Create an evenly spaced set of arc lengths (Li) + Li = np.linspace(0, L, self.Nnew) + + # Precompute partial arc length at each step in X + flen = np.array([np.trapz(Y[:ibig], X[:ibig]) for ibig in range(1, len(X))]) + + # For each required point (Nnew), find the corresponding index in X + pt = np.zeros(self.Nnew, dtype=int) + for i in range(self.Nnew): + pt[i] = np.argmin(np.abs(flen - Li[i])) + + return X, pt + + def _interpolate_coordinates(self, fits, X, pt): + """ + Interpolate 3D coordinates for evenly spaced points. + + Parameters: + ----------- + fits : dict + Dictionary of interpolation functions + X : numpy.ndarray + Fine grid of points + pt : numpy.ndarray + Indices for evenly spaced points + + Returns: + -------- + numpy.ndarray + Array of interpolated 3D coordinates + """ + dims = ['x', 'y', 'z'] + new_coords = np.array([[fits[dim](X[pt[i]]) for dim in dims] for i in range(self.Nnew)]) + return new_coords + + def _create_fitted_model(self, new_coords): + """ + Create a fitted model with interpolated coordinates without modifying the template. + + Parameters: + ----------- + new_coords : numpy.ndarray + Array of new coordinates + + Returns: + -------- + Bio.PDB.Model + A copy of the template model with updated coordinates + """ + # Create a deep copy of the template model + fitted_model = copy.deepcopy(self.template_model) + + # Update the copy with new coordinates + ca_index = 0 + for atom in fitted_model.get_atoms(): + if atom.get_id() == 'CA': + atom.set_coord(new_coords[ca_index]) + ca_index += 1 + + return fitted_model + + def _save_structure(self, fitted_model, save_path): + """ + Save the fitted structure to a file. + + Parameters: + ----------- + fitted_model : Bio.PDB.Model + The fitted model to save + save_path : str + Path to save the structure + """ + try: + with open(save_path, "w") as file: + io = PDB.PDBIO() + io.set_structure(fitted_model) + io.save(file) + print(f'Successfully saved the structure to {save_path}') + except Exception as e: + print(f"Error during file save: {e}") + raise + + def plot_comparison(self, original_pdb_path, fitted_pdb_path, save_plot_path=None, + show_interpolation=True): + """ + Create a 3D plot comparing original and fitted structures. + + Parameters: + ----------- + original_pdb_path : str + Path to the original PDB file + fitted_pdb_path : str + Path to the fitted PDB file + save_plot_path : str, optional + Path to save the plot image + show_interpolation : bool, optional + Whether to show the interpolated path (default True) + """ + try: + # Load original structure + xyz = md.load(original_pdb_path) + + # Extract CA atom indices + atoms = sum([[atom.index for atom in res.atoms if atom.name == "CA"] + for res in xyz.top._residues[:]], []) + + # Extract coordinates from original structure (convert from nm to Angstrom for consistency) + coords = xyz.xyz[0, atoms].T * 10 # nm to Angstrom + x = coords[0] + y = coords[1] + z = coords[2] + + # Load fitted structure + new_coords = md.load(fitted_pdb_path) + + # Extract CA atom indices from fitted structure + atoms_fitted = sum([[atom.index for atom in res.atoms if atom.name == "CA"] + for res in new_coords.top._residues[:]], []) + + # Extract coordinates from fitted structure + new_coords_xyz = new_coords.xyz[0, atoms_fitted].T * 10 # nm to Angstrom + xp = new_coords_xyz[0] + yp = new_coords_xyz[1] + zp = new_coords_xyz[2] + + # Create 3D plot + fig = plt.figure(figsize=(10, 10)) + ax = plt.axes(projection='3d') + + # Plot original structure with markers + ax.plot3D(x, y, z, 'blue', marker="o", label="Original CA atoms", linewidth=2, markersize=4) + + # Plot interpolated path if requested + if show_interpolation: + # Compute the cubic interpolation path from original coordinates + original_coords = np.column_stack([x, y, z]) + n = len(original_coords) + + # Fit cubic interpolation + fits = self._fit_cubic_interpolation(original_coords) + + # Create a fine grid for the interpolation curve + X_fine = np.linspace(0, n - 1, 500) + x_interp = fits['x'](X_fine) + y_interp = fits['y'](X_fine) + z_interp = fits['z'](X_fine) + + # Plot the interpolated path + ax.plot3D(x_interp, y_interp, z_interp, 'green', linewidth=1.5, + alpha=0.7, label="Interpolated path") + + # Plot fitted structure + ax.plot3D(xp, yp, zp, 'red', marker=".", label="Fitted CA atoms", linewidth=2, markersize=3) + + # Customize plot + plt.tick_params(bottom=False, top=False, labelbottom=False) + ax.set_xticks([]) + ax.set_yticks([]) + ax.set_zticks([]) + ax.legend(loc='upper left', fontsize=10) + + # Add title + structure_name = os.path.basename(original_pdb_path).split('.')[0] + ax.set_title(f"Structure Fitting Comparison: {structure_name}", fontsize=12) + + # Save plot if path provided + if save_plot_path: + plt.savefig(save_plot_path, dpi=300, bbox_inches='tight') + print(f"Plot saved to: {save_plot_path}") + + plt.show() + + except Exception as e: + print(f"Error creating plot for {original_pdb_path}: {e}") + + def fit_structure(self, fp_or_traj, save_path): + """ + Fit a structure using cubic interpolation and save the result. + Assumes input structure is already CA-stripped. + + Parameters: + ----------- + fp_or_traj : str or md.Trajectory + Input PDB file path or trajectory object (should be CA-stripped) + save_path : str + Path to save the fitted structure + """ + try: + # Read input structure (assuming it's already CA-stripped) + my_model = self.read_structure(fp_or_traj) + + # Extract CA coordinates + coordinates = self._extract_ca_coordinates(my_model) + n = len(coordinates) + + print(f"Processing structure with {n} CA atoms") + + # Fit cubic interpolation + fits = self._fit_cubic_interpolation(coordinates) + + # Calculate arc length parameterization + X, pt = self._calculate_arc_length_parameterization(fits, n) + + # Interpolate coordinates + new_coords = self._interpolate_coordinates(fits, X, pt) + + # Create fitted model (without modifying template) + fitted_model = self._create_fitted_model(new_coords) + + # Save the fitted structure + self._save_structure(fitted_model, save_path) + + except Exception as e: + print(f"Error during fitting: {e}") + raise + + def process_directory(self, input_dir, output_dir, create_plots=True, plot_dir=None): + """ + Process all PDB files in a directory with fitting and optional plotting. + Assumes input PDB files are already CA-stripped. + + Parameters: + ----------- + input_dir : str + Input directory containing CA-stripped PDB files + output_dir : str + Output directory for fitted structures + create_plots : bool, optional + Whether to create comparison plots (default: True) + plot_dir : str, optional + Directory to save plots (default: output_dir/plots) + """ + # Ensure the output directory exists + os.makedirs(output_dir, exist_ok=True) + + # Set up plot directory + if create_plots: + if plot_dir is None: + plot_dir = os.path.join(output_dir, "plots") + os.makedirs(plot_dir, exist_ok=True) + + print(f"\n{'#'*80}") + print(f"PROCESSING CA-STRIPPED STRUCTURES WITH FITTING") + print(f"{'#'*80}") + print(f"Input: {input_dir}") + print(f"Output: {output_dir}") + if create_plots: + print(f"Plots: {plot_dir}") + + # Find all PDB files in the input directory + pdb_files = glob(os.path.join(input_dir, "*.pdb")) + print(f"Found {len(pdb_files)} PDB files to process") + + if not pdb_files: + print("No PDB files found in input directory!") + return + + # Process each PDB file + successful_count = 0 + for pdb_file in tqdm(pdb_files, desc="Fitting structures"): + try: + file_name = os.path.basename(pdb_file) + output_file_path = os.path.join(output_dir, file_name) + + print(f"Processing: {file_name}") + + # Fit the structure + self.fit_structure(pdb_file, output_file_path) + + # Create comparison plot + if create_plots: + plot_filename = os.path.splitext(file_name)[0] + "_comparison.png" + plot_path = os.path.join(plot_dir, plot_filename) + self.plot_comparison(pdb_file, output_file_path, plot_path) + + successful_count += 1 + + except Exception as e: + print(f"Error processing {pdb_file}: {e}") + continue + + print(f"\n{'#'*80}") + print(f"PROCESSING COMPLETE") + print(f"{'#'*80}") + print(f"Successfully processed {successful_count}/{len(pdb_files)} structures") + if create_plots: + print(f"Plots saved to: {plot_dir}") + + diff --git a/fullPipelineSchematic.png b/fullPipelineSchematic.png new file mode 100644 index 0000000..bbbffe9 Binary files /dev/null and b/fullPipelineSchematic.png differ diff --git a/kinaseGroupLabelling.py b/kinaseGroupLabelling.py new file mode 100644 index 0000000..539164a --- /dev/null +++ b/kinaseGroupLabelling.py @@ -0,0 +1,598 @@ +""" +Minimal utilities to annotate PDB IDs with UniProt accession, HGNC gene symbol, +and Kinome group/family (via KLIFS). + +Refactored into a class with an auto-discovery method to collect PDB IDs +from a downloads directory. Safe to import in notebooks. +""" + +import os +import re +import glob +import requests +import pandas as pd +import matplotlib.pyplot as plt +from typing import Tuple + + +class KinaseGroupLabeller: + """ + Annotate PDB entries with UniProt accession, gene symbol, and kinome group/family. + + - Collect PDB IDs from a directory tree (e.g., Results/InterProPDBs) + - Map PDB -> UniProt (PDBe SIFTS) + - Map UniProt -> gene symbol (UniProt REST) + - Map UniProt -> group/family/class/species (UniProt REST) + """ + + def __init__(self, downloads_dir: str = "Results/InterProPDBs", filter_species: str | None = None): + self.downloads_dir = downloads_dir + self.filter_species = filter_species + self._kinase_info_cache = None + self._http = requests.Session() + + def collect_pdb_ids_from_dir(self, root: str | None = None) -> list: + """ + Discover PDB IDs by scanning file names in a directory tree. + Matches 4-character PDB codes at the start of filenames. + """ + search_root = root or self.downloads_dir + ids = set() + for path in glob.glob(os.path.join(search_root, "**", "*"), recursive=True): + if not os.path.isfile(path): + continue + base = os.path.basename(path) + m = re.match(r"([0-9][A-Za-z0-9]{3})", base) + if m: + ids.add(m.group(1).upper()) + return sorted(ids) + + def pdb_to_uniprot(self, pdb_ids: list) -> pd.DataFrame: + """ + Map PDB IDs -> UniProt accessions per chain using PDBe SIFTS. + Returns DataFrame columns: pdb_id, chain_id, uniprot_acc + """ + rows = [] + for pdb_id in pdb_ids: + try: + url = f"https://www.ebi.ac.uk/pdbe/api/mappings/uniprot/{pdb_id.lower()}" + r = self._http.get(url, timeout=20) + if r.status_code != 200: + continue + data = r.json().get(pdb_id.lower(), {}).get("UniProt", {}) + for acc, entry in data.items(): + for m in entry.get("mappings", []): + rows.append({ + "pdb_id": pdb_id.upper(), + "chain_id": m.get("chain_id"), + "uniprot_acc": acc + }) + except Exception: + # Keep minimal and robust; skip on errors + continue + return pd.DataFrame(rows).drop_duplicates() + + @staticmethod + def _normalize_uniprot(acc: str) -> str: + """ + Normalize UniProt accession by removing isoform suffix and uppercasing. + Example: P00533-2 -> P00533 + """ + if not isinstance(acc, str): + return acc + return acc.split("-")[0].upper() + + @staticmethod + def _extract_gene_name(uniprot_json: dict) -> str | None: + """ + Extract primary HGNC-like gene symbol from UniProt JSON if present. + """ + genes = uniprot_json.get("genes", []) + # Prefer primary geneName.value + for g in genes: + val = g.get("geneName", {}).get("value") + if val: + return val + # Fallback to a synonym if available + for g in genes: + for syn in g.get("synonyms", []) or []: + if isinstance(syn, dict): + val = syn.get("value") + else: + val = syn + if val: + return val + return None + + def uniprot_to_gene(self, uniprot_accs: list) -> pd.DataFrame: + """ + Fetch gene symbol for each UniProt accession using UniProt REST. + Returns DataFrame columns: uniprot_acc, gene + """ + rows = [] + unique_accs = sorted(set(uniprot_accs)) + for acc in unique_accs: + try: + # Try the original accession; if it fails, try normalized root accession + url = f"https://rest.uniprot.org/uniprotkb/{acc}.json" + r = self._http.get(url, timeout=20) + if r.status_code != 200: + root = self._normalize_uniprot(acc) + url2 = f"https://rest.uniprot.org/uniprotkb/{root}.json" + r = self._http.get(url2, timeout=20) + if r.status_code != 200: + rows.append({"uniprot_acc": acc, "gene": None}) + continue + gene = self._extract_gene_name(r.json()) + rows.append({"uniprot_acc": acc, "gene": gene}) + except Exception: + rows.append({"uniprot_acc": acc, "gene": None}) + return pd.DataFrame(rows) + + def fetch_uniprot_kinase_info(self, uniprot_accs: list) -> pd.DataFrame: + """ + Fetch kinase metadata from UniProt to add group/family/class/species. + Returns DataFrame columns: uniprot_acc, group, family, kinase_class, species + """ + if self._kinase_info_cache is not None: + return self._kinase_info_cache + + rows = [] + unique_accs = sorted(set(uniprot_accs)) + + for acc in unique_accs: + try: + # Normalize accession (remove isoform suffix) + root_acc = self._normalize_uniprot(acc) + url = f"https://rest.uniprot.org/uniprotkb/{root_acc}.json" + r = self._http.get(url, timeout=20) + + if r.status_code != 200: + rows.append({ + "uniprot_acc": root_acc, + "group": None, + "family": None, + "kinase_class": None, + "species": None + }) + continue + + data = r.json() + + # Extract species from organism + species = None + if "organism" in data: + species = data["organism"].get("scientificName") + + # Extract protein family information + family = None + group = None + kinase_class = None + + # Try to get family from protein description families + if "proteinDescription" in data: + protein_desc = data["proteinDescription"] + # Check for domain information + if "domain" in protein_desc: + for domain in protein_desc.get("domain", []): + domain_name = domain.get("name", "") + if "kinase" in domain_name.lower(): + kinase_class = domain_name + break + + # Extract from comments (particularly SIMILARITY or DOMAIN comments) + if "comments" in data: + for comment in data["comments"]: + if comment.get("commentType") == "SIMILARITY": + text = comment.get("texts", [{}])[0].get("value", "") + if "kinase" in text.lower(): + # Try to extract family from text like "Belongs to the protein kinase superfamily" + if not family: + family = self._extract_family_from_text(text) + elif comment.get("commentType") == "DOMAIN": + text = comment.get("texts", [{}])[0].get("value", "") + if not kinase_class and "kinase" in text.lower(): + kinase_class = "Protein kinase" + + # Extract from keywords + if "keywords" in data: + for kw in data["keywords"]: + kw_val = kw.get("name", "") + if "kinase" in kw_val.lower(): + if not kinase_class: + kinase_class = kw_val + # Try to identify kinase group from keywords + if "serine/threonine" in kw_val.lower(): + group = "STE" if not group else group + elif "tyrosine" in kw_val.lower(): + group = "TK" if not group else group + + # Extract from protein families (proteinDescription -> includedName or family annotation) + if "uniProtKBCrossReferences" in data: + for xref in data["uniProtKBCrossReferences"]: + if xref.get("database") == "InterPro": + # InterPro contains family/domain information + props = xref.get("properties", []) + for prop in props: + if prop.get("key") == "EntryName": + entry_name = prop.get("value", "") + if "kinase" in entry_name.lower() and not family: + family = entry_name + + rows.append({ + "uniprot_acc": root_acc, + "group": group, + "family": family, + "kinase_class": kinase_class, + "species": species + }) + + except Exception as e: + # On error, append empty row + rows.append({ + "uniprot_acc": self._normalize_uniprot(acc) if isinstance(acc, str) else acc, + "group": None, + "family": None, + "kinase_class": None, + "species": None + }) + + self._kinase_info_cache = pd.DataFrame(rows).drop_duplicates() + + # Filter by species if specified + if self.filter_species and str(self.filter_species).strip() and "species" in self._kinase_info_cache.columns: + self._kinase_info_cache = self._kinase_info_cache[ + self._kinase_info_cache["species"].str.contains(self.filter_species, case=False, na=False) + ] + + return self._kinase_info_cache + + @staticmethod + def _extract_family_from_text(text: str) -> str | None: + """ + Try to extract protein family name from similarity text. + """ + # Look for patterns like "Belongs to the X family" or "member of the X family" + import re + patterns = [ + r"Belongs to the ([^.]+?) family", + r"member of the ([^.]+?) family", + r"([A-Z][A-Za-z0-9]+) family" + ] + for pattern in patterns: + match = re.search(pattern, text) + if match: + return match.group(1).strip() + return None + + def annotate_pdbs_with_kinome(self, pdb_ids: list) -> pd.DataFrame: + """ + End-to-end: PDB -> UniProt (PDBe) -> gene (UniProt) + group/family/class/species (UniProt). + Returns DataFrame columns: pdb_id, chain_id, uniprot_acc, gene, group, family, kinase_class, species + """ + pdb_u = self.pdb_to_uniprot(pdb_ids) + if pdb_u.empty: + return pd.DataFrame(columns=["pdb_id", "chain_id", "uniprot_acc", "gene", "group", "family", "kinase_class", "species"]) + # Normalize UniProt accession for better joining across sources + pdb_u = pdb_u.assign(uniprot_root=pdb_u["uniprot_acc"].map(self._normalize_uniprot)) + u_gene = self.uniprot_to_gene(pdb_u["uniprot_acc"]) # gene fetch handles isoforms internally + u_gene = u_gene.assign(uniprot_root=u_gene["uniprot_acc"].map(self._normalize_uniprot)) + + # Fetch kinase info from UniProt (instead of KLIFS) + uniprot_kinase_info = self.fetch_uniprot_kinase_info(pdb_u["uniprot_acc"].tolist()) + if not uniprot_kinase_info.empty and "uniprot_acc" in uniprot_kinase_info.columns: + uniprot_kinase_info = uniprot_kinase_info.assign( + uniprot_root=uniprot_kinase_info["uniprot_acc"].map(self._normalize_uniprot) + ) + + # Merge on normalized UniProt accession + kinase_cols = [c for c in ["uniprot_root", "group", "family", "kinase_class", "species"] + if c in uniprot_kinase_info.columns] + annot = (pdb_u + .merge(u_gene[["uniprot_root", "gene"]], on="uniprot_root", how="left") + .merge(uniprot_kinase_info[kinase_cols], on="uniprot_root", how="left")) + + # Optionally, uppercase gene for consistent sub-family labels + if "gene" in annot.columns: + annot["gene"] = annot["gene"].astype(str).str.upper().replace({"NONE": None}) + # Arrange columns and drop helper + cols = ["pdb_id", "chain_id", "uniprot_acc", "gene"] + for col in ["group", "family", "kinase_class", "species"]: + if col in annot.columns: + cols.append(col) + return annot[cols] + + def plot_distribution( + self, + df: pd.DataFrame, + column: str, + title: str | None = None, + top_n: int | None = 15, + figsize: Tuple[int, int] = (10, 8), + save_path: str | None = None + ) -> plt.Figure: + """ + Create a pie chart for the distribution of values in a specified column. + + Args: + df: Annotation DataFrame from annotate_pdbs_with_kinome() + column: Column name to visualize ('family', 'kinase_class', 'species', 'group') + title: Plot title (auto-generated if None) + top_n: Show only top N categories, group rest as "Other" (None = show all) + figsize: Figure size as (width, height) + save_path: Optional path to save the figure + + Returns: + matplotlib Figure object + """ + if column not in df.columns: + raise ValueError(f"Column '{column}' not found in DataFrame. Available: {df.columns.tolist()}") + + # Count values, excluding None/NaN + value_counts = df[column].dropna().value_counts() + + if value_counts.empty: + print(f"Warning: No data available for column '{column}'") + fig, ax = plt.subplots(figsize=figsize) + ax.text(0.5, 0.5, f'No data available for {column}', + ha='center', va='center', fontsize=14) + ax.axis('off') + return fig + + # Apply top_n filter if specified + if top_n is not None and len(value_counts) > top_n: + top_values = value_counts.head(top_n) + other_count = value_counts[top_n:].sum() + if other_count > 0: + value_counts = pd.concat([top_values, pd.Series({'Other': other_count})]) + else: + value_counts = top_values + + # Create pie chart + fig, ax = plt.subplots(figsize=figsize) + + # Generate colors + colors = plt.cm.Set3(range(len(value_counts))) + + # Create pie chart with better formatting + wedges, texts, autotexts = ax.pie( + value_counts.values, + labels=value_counts.index, + autopct=lambda pct: f'{pct:.1f}%\n({int(pct/100*value_counts.sum())})', + startangle=90, + colors=colors, + textprops={'fontsize': 9} + ) + + # Make percentage text bold + for autotext in autotexts: + autotext.set_color('white') + autotext.set_fontweight('bold') + autotext.set_fontsize(8) + + # Set title + if title is None: + title = f'Distribution of {column.replace("_", " ").title()}' + ax.set_title(title, fontsize=14, fontweight='bold', pad=20) + + # Add total count + total = len(df[column].dropna()) + fig.text(0.5, 0.02, f'Total entries: {total}', + ha='center', fontsize=10, style='italic') + + plt.tight_layout() + + # Save if path provided + if save_path: + try: + os.makedirs(os.path.dirname(save_path) or ".", exist_ok=True) + fig.savefig(save_path, dpi=300, bbox_inches='tight') + print(f"Saved plot to {save_path}") + except Exception as e: + print(f"Warning: Could not save figure to {save_path}: {e}") + + return fig + + def plot_distribution_bars( + self, + df: pd.DataFrame, + column: str, + title: str | None = None, + top_n: int | None = 15, + figsize: Tuple[int, int] = (10, 8), + save_path: str | None = None, + color: str = '#3498db' + ) -> plt.Figure: + """ + Create a horizontal bar chart for the distribution of values in a specified column. + Labels are easily readable on the y-axis. + + Args: + df: Annotation DataFrame from annotate_pdbs_with_kinome() + column: Column name to visualize ('family', 'kinase_class', 'species', 'group') + title: Plot title (auto-generated if None) + top_n: Show only top N categories (None = show all) + figsize: Figure size as (width, height) + save_path: Optional path to save the figure + color: Bar color + + Returns: + matplotlib Figure object + """ + if column not in df.columns: + raise ValueError(f"Column '{column}' not found in DataFrame. Available: {df.columns.tolist()}") + + # Count values, excluding None/NaN + value_counts = df[column].dropna().value_counts() + + if value_counts.empty: + print(f"Warning: No data available for column '{column}'") + fig, ax = plt.subplots(figsize=figsize) + ax.text(0.5, 0.5, f'No data available for {column}', + ha='center', va='center', fontsize=14) + ax.axis('off') + return fig + + # Apply top_n filter if specified + if top_n is not None and len(value_counts) > top_n: + value_counts = value_counts.head(top_n) + + # Reverse order so highest is at top + value_counts = value_counts[::-1] + + # Create horizontal bar chart + fig, ax = plt.subplots(figsize=figsize) + + # Create bars + bars = ax.barh(value_counts.index, value_counts.values, color=color, edgecolor='white') + + # Add count labels on bars + for bar, count in zip(bars, value_counts.values): + width = bar.get_width() + percentage = count / value_counts.sum() * 100 + ax.text(width + 0.5, bar.get_y() + bar.get_height()/2, + f'{count} ({percentage:.1f}%)', + va='center', ha='left', fontsize=9) + + # Set labels and title + ax.set_xlabel('Count', fontsize=12) + ax.set_ylabel(column.replace("_", " ").title(), fontsize=12) + + if title is None: + title = f'Distribution of {column.replace("_", " ").title()}' + ax.set_title(title, fontsize=14, fontweight='bold') + + # Adjust x-axis to make room for labels + ax.set_xlim(0, value_counts.max() * 1.25) + + # Add grid for readability + ax.xaxis.grid(True, linestyle='--', alpha=0.7) + ax.set_axisbelow(True) + + # Add total count + total = len(df[column].dropna()) + fig.text(0.5, 0.02, f'Total entries: {total}', + ha='center', fontsize=10, style='italic') + + plt.tight_layout() + + # Save if path provided + if save_path: + try: + os.makedirs(os.path.dirname(save_path) or ".", exist_ok=True) + fig.savefig(save_path, dpi=300, bbox_inches='tight') + print(f"Saved plot to {save_path}") + except Exception as e: + print(f"Warning: Could not save figure to {save_path}: {e}") + + return fig + + def plot_all_distributions( + self, + df: pd.DataFrame, + top_n: int | None = 15, + save_dir: str | None = None + ) -> dict: + """ + Create pie charts for family, kinase_class, and species distributions. + + Args: + df: Annotation DataFrame from annotate_pdbs_with_kinome() + top_n: Show only top N categories per plot, group rest as "Other" + save_dir: Optional directory to save all figures + + Returns: + Dictionary mapping column names to Figure objects + """ + columns = ['family', 'kinase_class', 'species'] + figures = {} + + for col in columns: + if col not in df.columns: + print(f"Skipping '{col}' - column not found in DataFrame") + continue + + save_path = None + if save_dir: + save_path = os.path.join(save_dir, f"{col}_distribution.png") + + try: + fig = self.plot_distribution( + df=df, + column=col, + title=f'{col.replace("_", " ").title()} Distribution', + top_n=top_n, + save_path=save_path + ) + figures[col] = fig + except Exception as e: + print(f"Error creating plot for '{col}': {e}") + + return figures + + def plot_group_distribution( + self, + df: pd.DataFrame, + figsize: Tuple[int, int] = (10, 8), + save_path: str | None = None + ) -> plt.Figure: + """ + Create a pie chart specifically for kinome group distribution. + Groups are typically: TK (Tyrosine Kinase), STE (Serine/Threonine), etc. + + Args: + df: Annotation DataFrame from annotate_pdbs_with_kinome() + figsize: Figure size as (width, height) + save_path: Optional path to save the figure + + Returns: + matplotlib Figure object + """ + return self.plot_distribution( + df=df, + column='group', + title='Kinome Group Distribution', + top_n=None, # Usually few groups, show all + figsize=figsize, + save_path=save_path + ) + + def run(self, pdb_ids: list | None = None, output_csv: str = "Results/kinase_annotation.csv") -> pd.DataFrame: + """ + Convenience wrapper: discover PDB IDs if not provided, annotate, and write CSV. + Returns the annotation DataFrame. + """ + ids = pdb_ids or self.collect_pdb_ids_from_dir() + annot = self.annotate_pdbs_with_kinome(ids) + try: + os.makedirs(os.path.dirname(output_csv) or ".", exist_ok=True) + except Exception: + pass + annot.to_csv(output_csv, index=False) + return annot + + +if __name__ == "__main__": + # Example: run with autodiscovered PDB IDs and write default CSV + labeller = KinaseGroupLabeller() + df = labeller.run() + try: + from IPython.display import display # type: ignore + display(df.head()) + except Exception: + print(df.head()) + print(f"Saved annotation for {len(df)} rows to Results/kinase_annotation.csv") + + # Example: Create visualization plots + print("\nGenerating distribution plots...") + figures = labeller.plot_all_distributions(df, save_dir="Results/plots") + + # Also create group distribution if data is available + if 'group' in df.columns and df['group'].notna().any(): + labeller.plot_group_distribution(df, save_path="Results/plots/group_distribution.png") + + # Show plots if running interactively + try: + plt.show() + except Exception: + print("Plots saved to Results/plots/") \ No newline at end of file diff --git a/pca_analysis.py b/pca_analysis.py new file mode 100644 index 0000000..f0c21b4 --- /dev/null +++ b/pca_analysis.py @@ -0,0 +1,1022 @@ +""" +PCA Analysis Module for Protein Structures + +This module provides classes for performing PCA analysis, clustering, +and visualization on protein structure data from PDB files. +""" + +import os +import shutil +from typing import List, Tuple, Optional +import numpy as np +import pandas as pd +import mdtraj as md +import matplotlib.pyplot as plt +from sklearn.decomposition import PCA +from sklearn.cluster import AgglomerativeClustering, SpectralClustering +from matplotlib.colors import BoundaryNorm, ListedColormap +from numpy.linalg import norm +import seaborn as sns +# Import utility functions from utilities module +import utilities + + +class PCAAnalyzer: + """Class for performing PCA analysis on protein structures.""" + + def __init__(self, n_components: int = 4): + """ + Initialize PCA analyzer. + + Args: + n_components: Number of principal components to compute + """ + self.n_components = n_components + self.pca_model = None + self.projections = None + self.file_list = None + + def fit_transform(self, file_list: List[str]) -> Tuple[PCA, np.ndarray]: + """ + Perform PCA on a list of PDB files. + + Args: + file_list: List of paths to PDB files + + Returns: + Tuple of (pca_model, projections) + + Raises: + ValueError: If no files provided + """ + if len(file_list) == 0: + raise ValueError("No files provided for PCA (check filtering).") + + print("Number of PDB files to load:", len(file_list)) + for f in file_list: + print(" ", os.path.basename(f)) + + # Load all frames from the list of files + traj = md.join([md.load(f) for f in file_list]) + + # Reshape to (#frames, 3 * #atoms) + xyz = traj.xyz.reshape(-1, 3 * traj.n_atoms) + + # Perform PCA + self.pca_model = PCA(n_components=self.n_components) + self.projections = self.pca_model.fit_transform(xyz) + self.file_list = file_list + + return self.pca_model, self.projections + + def get_explained_variance_ratios(self) -> np.ndarray: + """ + Get explained variance ratios as percentages. + + Returns: + Array of explained variance ratios (as percentages) + """ + if self.pca_model is None: + raise ValueError("PCA model not fitted yet. Call fit_transform first.") + return self.pca_model.explained_variance_ratio_ * 100 + + def print_explained_variance(self, label: str = ""): + """ + Print explained variance ratios for each component. + + Args: + label: Optional label to include in print statements + """ + if self.pca_model is None: + raise ValueError("PCA model not fitted yet. Call fit_transform first.") + + explained_var_ratios = self.get_explained_variance_ratios() + for i, ratio in enumerate(explained_var_ratios, 1): + print(f"PC{i} {label} explains {ratio:.2f}% of variance.") + + def plot_scores(self, folder_for_residues: str, figure_title: str = "PCA scores", + n_comps: Optional[int] = None) -> Tuple[plt.Figure, np.ndarray]: + """ + Plot the PCA 'scores' (i.e., loadings per residue) for the components. + + Args: + folder_for_residues: Folder to get residue names from + figure_title: Title for the figure + n_comps: Number of components to plot (default: all) + + Returns: + Tuple of (figure, axes) + """ + if self.pca_model is None: + raise ValueError("PCA model not fitted yet. Call fit_transform first.") + + if n_comps is None: + n_comps = self.n_components + + # Reshape the PCA components to [n_atoms, 3], repeated for each principal component. + # Adjust 27 if needed for your system. + scores = self.pca_model.components_.reshape(-1, 27, 3)[:n_comps] + + x_labels = utilities.braf_res(folder_for_residues) + x_vals = list(range(len(scores[0]))) + col = ["red", "blue", "green", "yellow"] + exp_var = self.pca_model.explained_variance_ + + fig, axes = plt.subplots(n_comps, sharex=True, figsize=(8, 8)) + if n_comps == 1: + axes = [axes] # Ensure axes is always iterable if only 1 PC. + + for i in range(n_comps): + # Calculate norm of loadings * explained variance + load_val = norm(scores[i] * exp_var[i], axis=1) + axes[i].plot(x_vals, load_val, marker=".", c=col[i % len(col)]) + axes[i].set_ylabel(f"PC{i+1} load") + + axes[-1].set_xticks(range(len(x_labels))) + axes[-1].set_xticklabels(x_labels, rotation=90) + axes[0].set_title(figure_title) + plt.tight_layout() + + return fig, axes + + def save_pc_values(self, pc_index: int, structure_names: List[str], + output_file: str) -> None: + """ + Save principal component values with filenames to a text file. + + Args: + pc_index: Index of PC to save (0-based) + structure_names: List of structure names + output_file: Output file path + """ + if self.projections is None: + raise ValueError("No projections available. Call fit_transform first.") + + print(f"Saving PC{pc_index+1} + filenames to {output_file}") + pc_values = self.projections[:, pc_index] + pc_names = np.array(structure_names) + pc_data = np.column_stack((pc_values, pc_names)) + np.savetxt(output_file, pc_data, fmt="%s", header=f"PC{pc_index+1}_value,FileName") + + +class ClusterAnalyzer: + """Class for performing clustering analysis on PCA projections.""" + + def __init__(self, n_clusters: int = 2): + """ + Initialize cluster analyzer. + + Args: + n_clusters: Number of clusters + """ + self.n_clusters = n_clusters + self.cluster_labels = None + + def hierarchical_cluster(self, projections: np.ndarray, + linkage: str = 'ward') -> np.ndarray: + """ + Perform hierarchical clustering on the first two PCs. + + Args: + projections: PCA projections array + linkage: Linkage method for hierarchical clustering + + Returns: + Array of cluster labels + """ + hier_clust = AgglomerativeClustering(n_clusters=self.n_clusters, linkage=linkage) + print('Hierarchical clustering on shape:', np.shape(projections[:, :2])) + self.cluster_labels = hier_clust.fit_predict(projections[:, :2]) + return self.cluster_labels + + def spectral_cluster(self, projections: np.ndarray, affinity: str = 'rbf', + gamma: float = 1.0, random_state: int = 42) -> np.ndarray: + """ + Perform spectral clustering on the first two PCs. + + Args: + projections: PCA projections array + affinity: Affinity kernel for spectral clustering + gamma: Kernel coefficient for rbf kernel + random_state: Random state for reproducibility + + Returns: + Array of cluster labels + """ + spec_clust = SpectralClustering( + n_clusters=self.n_clusters, + affinity=affinity, + gamma=gamma, + random_state=random_state + ) + print('Spectral clustering shape:', np.shape(projections[:, :2])) + self.cluster_labels = spec_clust.fit_predict(projections[:, :2]) + return self.cluster_labels + + def plot_clusters(self, projections: np.ndarray, cluster_labels: np.ndarray, + highlight_indices: Optional[List[int]] = None, + highlight_color: str = 'red', + main_title: str = "Clustering in PC1–PC2", + explained_var_ratios: Optional[np.ndarray] = None) -> Tuple[plt.Figure, plt.Axes]: + """ + Plot clustering results in PC1-PC2 space. + + Args: + projections: PCA projections array + cluster_labels: Array of cluster labels + highlight_indices: Indices of points to highlight (e.g., outliers) + highlight_color: Color for highlighting points + main_title: Title for the plot + explained_var_ratios: Array of explained variance ratios for axis labels + + Returns: + Tuple of (figure, axes) + """ + # Prepare discrete color boundaries + bounds = list(range(self.n_clusters + 1)) + norm_bound = BoundaryNorm(bounds, ncolors=self.n_clusters, clip=True) + + # Plot PC1 vs. PC2, colored by cluster label + fig, ax = plt.subplots(figsize=(8, 6)) + scatter = ax.scatter( + projections[:, 0], + projections[:, 1], + c=cluster_labels, + cmap='tab10', + norm=norm_bound, + alpha=0.8 + ) + + # Highlight the outliers by circling them + if highlight_indices is not None and len(highlight_indices) > 0: + ax.scatter( + projections[highlight_indices, 0], + projections[highlight_indices, 1], + facecolors='none', + edgecolors=highlight_color, + s=100, + linewidths=1.5, + label="Excluded in noOutliers" + ) + + # Create a discrete colorbar + tick_positions = [x + 0.5 for x in range(self.n_clusters)] + cbar = plt.colorbar(scatter, spacing="proportional", ticks=tick_positions) + cbar.ax.set_yticklabels([f"Cluster {i}" for i in range(self.n_clusters)]) + cbar.set_label("Cluster ID") + + # Set axis labels with explained variance if provided + if explained_var_ratios is not None and len(explained_var_ratios) >= 2: + ax.set_xlabel(f"PC1 ({explained_var_ratios[0]:.1f}% variance)") + ax.set_ylabel(f"PC2 ({explained_var_ratios[1]:.1f}% variance)") + else: + ax.set_xlabel("PC1") + ax.set_ylabel("PC2") + + ax.set_title(main_title) + if highlight_indices: + ax.legend() + + plt.tight_layout() + return fig, ax + + def save_cluster_labels(self, cluster_labels: np.ndarray, structure_names: List[str], + output_file: str, include_pdb_codes: bool = False) -> None: + """ + Save cluster labels with structure names to a file. + + Args: + cluster_labels: Array of cluster labels + structure_names: List of structure names + output_file: Output file path + include_pdb_codes: Whether to extract and include 6-char PDB codes + """ + print(f"Saving cluster labels + filenames to {output_file}") + + if include_pdb_codes: + # Extract just the 6-character PDB codes from filenames + pdb_codes = [name[:6] for name in structure_names] + cluster_data = np.column_stack((cluster_labels, pdb_codes, structure_names)) + np.savetxt(output_file, cluster_data, fmt="%s", + header="ClusterLabel,PDBCode,FullName", delimiter=",") + else: + cluster_data = np.column_stack((cluster_labels, structure_names)) + np.savetxt(output_file, cluster_data, fmt="%s", + header="ClusterLabel,FileName", delimiter=",") + + def copy_structures_to_clusters(self, file_list: List[str], cluster_labels: np.ndarray, + output_dirs: List[str]) -> None: + """ + Copy structures to cluster-specific directories. + + Args: + file_list: List of structure file paths + cluster_labels: Array of cluster labels + output_dirs: List of output directories for each cluster + """ + # Create output directories + for dir_path in output_dirs: + os.makedirs(dir_path, exist_ok=True) + + # Copy structures based on clustering results + for i, label in enumerate(cluster_labels): + src_file = file_list[i] + if label < len(output_dirs): + shutil.copy(src_file, output_dirs[label]) + else: + print(f"Warning: cluster label {label} exceeds number of output dirs") + + def load_kincore_labels(self, structure_names: List[str], + kincore_file: str = 'Results/dunbrack_assignments/kinase_conformation_assignments.csv' + ) -> Tuple[np.ndarray, dict]: + """ + Load activation state labels from KinCore classification file. + + Args: + structure_names: List of structure names to match + kincore_file: Path to the KinCore classification CSV file + + Returns: + Tuple of (labels array, label_map dict) + """ + # Load KinCore assignments + kincore_df = pd.read_csv(kincore_file) + + # Create mapping from pdb_code to activation state + # Active: "Active conformation (Type I)" -> 1 + # Inactive: anything else -> 0 + activation_map = {} + for _, row in kincore_df.iterrows(): + pdb_code = row['pdb_code'] + description = row['conformation_description'] + if 'Active' in str(description): + activation_map[pdb_code] = 1 # Active + else: + activation_map[pdb_code] = 0 # Inactive + + # Map structure names to activation labels + labels = [] + for name in structure_names: + # Try to match with or without .pdb extension + if name in activation_map: + labels.append(activation_map[name]) + elif name + '.pdb' in activation_map: + labels.append(activation_map[name + '.pdb']) + elif name.replace('.pdb', '') in activation_map: + labels.append(activation_map[name.replace('.pdb', '')]) + else: + # Default to inactive if not found + labels.append(0) + print(f"Warning: {name} not found in KinCore file, defaulting to inactive") + + label_map = {0: 'Inactive', 1: 'Active'} + return np.array(labels), label_map + + def plot_activation_states(self, projections: np.ndarray, activation_labels: np.ndarray, + main_title: str = "Activation States in PC1–PC2", + explained_var_ratios: Optional[np.ndarray] = None, + colors: dict = None) -> Tuple[plt.Figure, plt.Axes]: + """ + Plot PCA projection colored by activation state (active/inactive). + + Args: + projections: PCA projections array + activation_labels: Array of activation labels (0=inactive, 1=active) + main_title: Title for the plot + explained_var_ratios: Array of explained variance ratios for axis labels + colors: Dict mapping labels to colors (default: {0: 'red', 1: 'green'}) + + Returns: + Tuple of (figure, axes) + """ + if colors is None: + colors = {0: 'red', 1: 'green'} # Inactive=red, Active=green + + # Create custom colormap: red for inactive (0), green for active (1) + activation_cmap = ListedColormap([colors[0], colors[1]]) + + # Prepare discrete color boundaries + bounds = [0, 1, 2] + norm_bound = BoundaryNorm(bounds, ncolors=2, clip=True) + + # Plot PC1 vs. PC2, colored by activation state + fig, ax = plt.subplots(figsize=(8, 6)) + scatter = ax.scatter( + projections[:, 0], + projections[:, 1], + c=activation_labels, + cmap=activation_cmap, + norm=norm_bound, + alpha=0.8 + ) + + # Create a discrete colorbar + tick_positions = [0.5, 1.5] + cbar = plt.colorbar(scatter, spacing="proportional", ticks=tick_positions) + cbar.ax.set_yticklabels(['Inactive', 'Active']) + cbar.set_label("Activation State") + + # Set axis labels with explained variance if provided + if explained_var_ratios is not None and len(explained_var_ratios) >= 2: + ax.set_xlabel(f"PC1 ({explained_var_ratios[0]:.1f}% variance)") + ax.set_ylabel(f"PC2 ({explained_var_ratios[1]:.1f}% variance)") + else: + ax.set_xlabel("PC1") + ax.set_ylabel("PC2") + + ax.set_title(main_title) + plt.tight_layout() + return fig, ax + + def plot_pca_cluster_and_activation( + self, + results: dict, + *, + kincore_file: str = "Results/dunbrack_assignments/kinase_conformation_assignments.csv", + cluster_plot_path: str = "pca_clustering_labels.png", + activation_plot_path: str = "pca_activation_states.png", + show: bool = True, + main_title_clusters: str = "PCA Projection - Clustering Labels", + main_title_activation: str = "PCA Projection - Activation States (KinCore)", + ) -> dict: + """ + Convenience wrapper for notebooks: + - plots PCA projection colored by clustering labels (hierarchical or spectral) + - loads KinCore activation labels and plots PCA projection colored by activation state + - saves both figures to disk and optionally displays them + + Expects a dict like the output from PCAWorkflow/run_full_analysis with keys: + - 'projections' (np.ndarray) + - 'structure_names' (list[str]) + - 'explained_variance' (np.ndarray) + - 'hierarchical_labels' and/or 'spectral_labels' (np.ndarray) + """ + projections = results["projections"] + structure_names = results["structure_names"] + explained_variance = results.get("explained_variance") + + cluster_labels = results.get("hierarchical_labels", results.get("spectral_labels")) + if cluster_labels is None: + raise ValueError("No cluster labels found in results (expected 'hierarchical_labels' or 'spectral_labels').") + + # Plot 1: clustering labels + fig1, _ = self.plot_clusters( + projections, + cluster_labels, + main_title=main_title_clusters, + explained_var_ratios=explained_variance, + ) + fig1.savefig(cluster_plot_path, dpi=300, bbox_inches="tight") + if show: + plt.show() + else: + plt.close(fig1) + + # Plot 2: activation state labels (KinCore) + activation_labels, label_map = self.load_kincore_labels( + structure_names, + kincore_file=kincore_file, + ) + fig2, _ = self.plot_activation_states( + projections, + activation_labels, + main_title=main_title_activation, + explained_var_ratios=explained_variance, + ) + fig2.savefig(activation_plot_path, dpi=300, bbox_inches="tight") + if show: + plt.show() + else: + plt.close(fig2) + + # Summary + active_n = int(np.sum(activation_labels == 1)) + inactive_n = int(np.sum(activation_labels == 0)) + print("\nActivation state distribution:") + print(f" Active: {active_n}") + print(f" Inactive: {inactive_n}") + + return { + "cluster_plot_path": cluster_plot_path, + "activation_plot_path": activation_plot_path, + "activation_labels": activation_labels, + "label_map": label_map, + "active_n": active_n, + "inactive_n": inactive_n, + } + + def integrate_dunbrack_with_pca_clusters( + self, + *, + pca_labels_file: str = "cluster_labels_my_analysis_hierarchical.txt", + dunbrack_assignments_csv: str = "Results/dunbrack_assignments/kinase_conformation_assignments.csv", + prefix_len: int = 6, + merged_output_csv: str = "Results/dunbrack_assignments/pca_dunbrack_merged.csv", + print_tables: bool = True, + print_percentages: bool = True, + ) -> dict: + """ + Convenience wrapper for notebooks: merge PCA cluster labels with Dunbrack/KinCore + conformational assignments, print cross-tabulations, and save the merged table. + + This reproduces the notebook block that: + - loads PCA cluster labels text file + - loads KinCore assignment CSV + - matches structures by a prefix (default first 6 chars) + - prints cross-tabs for overall/DFG/C-helix conformations + - prints within-cluster percentages for overall conformations + - saves the merged CSV used by downstream correlation plots + """ + # Load PCA cluster labels + pca_labels = pd.read_csv( + pca_labels_file, + skiprows=1, + header=None, + names=["ClusterLabel", "PDBCode", "FullName"], + ) + + # Load Dunbrack conformations + dunbrack_results = pd.read_csv(dunbrack_assignments_csv) + + # Extract prefix for matching + pca_labels["pdb_prefix"] = pca_labels["FullName"].astype(str).str[:prefix_len] + dunbrack_results["pdb_prefix"] = dunbrack_results["pdb_code"].astype(str).str[:prefix_len] + + # Merge datasets + merged = pd.merge(pca_labels, dunbrack_results, on="pdb_prefix", how="inner") + + if print_tables or print_percentages: + print(f"Successfully matched {len(merged)} structures\n") + + # Cross-tabulations + crosstab_overall = pd.crosstab( + merged["ClusterLabel"], + merged["overall_conformation"], + margins=True, + margins_name="Total", + ) if "overall_conformation" in merged.columns else pd.DataFrame() + + crosstab_dfg = pd.crosstab( + merged["ClusterLabel"], + merged["dfg_conformation"], + margins=True, + margins_name="Total", + ) if "dfg_conformation" in merged.columns else pd.DataFrame() + + crosstab_chelix = pd.crosstab( + merged["ClusterLabel"], + merged["chelix_conformation"], + margins=True, + margins_name="Total", + ) if "chelix_conformation" in merged.columns else pd.DataFrame() + + if print_tables: + print("=" * 80) + print("PCA CLUSTER vs DUNBRACK CONFORMATION CROSS-TABULATION") + print("=" * 80) + print(crosstab_overall) + + print("\n" + "=" * 80) + print("PCA CLUSTER vs DFG CONFORMATION") + print("=" * 80) + print(crosstab_dfg) + + print("\n" + "=" * 80) + print("PCA CLUSTER vs C-HELIX CONFORMATION") + print("=" * 80) + print(crosstab_chelix) + + if print_percentages and "overall_conformation" in merged.columns and "ClusterLabel" in merged.columns: + print("\n" + "=" * 80) + print("PERCENTAGE OF CONFORMATIONS WITHIN EACH PCA CLUSTER") + print("=" * 80) + + for cluster in sorted(merged["ClusterLabel"].unique()): + cluster_data = merged[merged["ClusterLabel"] == cluster] + total = len(cluster_data) + print(f"\nCluster {cluster} (n={total}):") + + conf_dist = cluster_data["overall_conformation"].value_counts() + for conf, count in conf_dist.items(): + percentage = (count / total) * 100 if total else 0.0 + print(f" {conf:.<40} {count:>4} ({percentage:>5.1f}%)") + + # Save merged results + os.makedirs(os.path.dirname(merged_output_csv), exist_ok=True) + merged.to_csv(merged_output_csv, index=False) + if print_tables or print_percentages: + print(f"\n✅ Merged results saved to: {merged_output_csv}") + + return { + "merged": merged, + "crosstab_overall": crosstab_overall, + "crosstab_dfg": crosstab_dfg, + "crosstab_chelix": crosstab_chelix, + "merged_output_csv": merged_output_csv, + "n_matched": int(len(merged)), + } + + def analyze_cluster_vs_activity_status( + self, + *, + merged_csv: str = "Results/dunbrack_assignments/pca_dunbrack_merged.csv", + activity_column: str = "conformation_description", + cluster_column: str = "ClusterLabel", + output_column: str = "activity_status", + keep: tuple = ("Active", "Inactive"), + print_tables: bool = True, + print_percentages: bool = True, + print_enrichment: bool = True, + enrichment_threshold_pct: float = 10.0, + ) -> dict: + """ + Convenience wrapper for notebooks: compare PCA clusters with Active/Inactive state + derived from a Dunbrack/KinCore conformation description. + + This reproduces the notebook analysis block that: + - loads the merged PCA/Dunbrack CSV + - maps conformation_description -> Active/Inactive/Unknown/Other + - filters to Active/Inactive only + - prints cross-tabs + within-cluster and within-activity percentages + - prints a simple enrichment summary per cluster + """ + merged = pd.read_csv(merged_csv) + + def classify_activity(description): + if pd.isna(description) or description == "unknown": + return "Unknown" + desc = str(description) + if "Active" in desc: + return "Active" + if "inactive" in desc.lower() or "Inactive" in desc: + return "Inactive" + return "Other" + + merged[output_column] = merged[activity_column].apply(classify_activity) + merged_clean = merged[merged[output_column].isin(list(keep))].copy() + + if print_tables or print_percentages or print_enrichment: + print("=" * 80) + print("PCA CLUSTER vs ACTIVITY STATUS (ACTIVE/INACTIVE)") + print("=" * 80) + print(f"Total structures analyzed: {len(merged_clean)}") + print(f" Active: {(merged_clean[output_column] == 'Active').sum()}") + print(f" Inactive: {(merged_clean[output_column] == 'Inactive').sum()}") + print() + + activity_crosstab = pd.crosstab( + merged_clean[cluster_column], + merged_clean[output_column], + margins=True, + margins_name="Total", + ) + + if print_tables: + print(activity_crosstab) + + if print_percentages: + print("\n" + "=" * 80) + print("PERCENTAGE OF ACTIVE/INACTIVE WITHIN EACH PCA CLUSTER") + print("=" * 80) + for cluster in sorted(merged_clean[cluster_column].unique()): + cluster_data = merged_clean[merged_clean[cluster_column] == cluster] + total = len(cluster_data) + if total > 0: + n_active = int((cluster_data[output_column] == "Active").sum()) + n_inactive = int((cluster_data[output_column] == "Inactive").sum()) + pct_active = (n_active / total) * 100 + pct_inactive = (n_inactive / total) * 100 + print(f"\nCluster {cluster} (n={total}):") + print(f" Active........ {n_active:>4} ({pct_active:>5.1f}%)") + print(f" Inactive...... {n_inactive:>4} ({pct_inactive:>5.1f}%)") + + print("\n" + "=" * 80) + print("PERCENTAGE OF CLUSTERS WITHIN ACTIVE/INACTIVE GROUPS") + print("=" * 80) + for activity in ["Active", "Inactive"]: + activity_data = merged_clean[merged_clean[output_column] == activity] + total = len(activity_data) + if total > 0: + print(f"\n{activity} conformations (n={total}):") + for cluster in sorted(activity_data[cluster_column].unique()): + n_cluster = int((activity_data[cluster_column] == cluster).sum()) + pct = (n_cluster / total) * 100 + print(f" Cluster {cluster}... {n_cluster:>4} ({pct:>5.1f}%)") + + enrichment_rows = [] + if print_enrichment: + print("\n" + "=" * 80) + print("ENRICHMENT ANALYSIS") + print("=" * 80) + print("\nDoes each cluster show enrichment for active or inactive conformations?") + print() + + overall_active = int((merged_clean[output_column] == "Active").sum()) + overall_total = len(merged_clean) + overall_pct_active = (overall_active / overall_total) * 100 if overall_total else 0.0 + + for cluster in sorted(merged_clean[cluster_column].unique()): + cluster_data = merged_clean[merged_clean[cluster_column] == cluster] + total = len(cluster_data) + if total > 0: + n_active = int((cluster_data[output_column] == "Active").sum()) + pct_active = (n_active / total) * 100 + enrichment = pct_active - overall_pct_active + + if enrichment > enrichment_threshold_pct: + status = "ENRICHED for Active" + elif enrichment < -enrichment_threshold_pct: + status = "DEPLETED for Active (enriched for Inactive)" + else: + status = "Balanced" + + enrichment_rows.append( + { + "cluster": cluster, + "n": total, + "pct_active": pct_active, + "overall_pct_active": overall_pct_active, + "enrichment": enrichment, + "status": status, + } + ) + + print( + f"Cluster {cluster}: {pct_active:>5.1f}% active (overall: {overall_pct_active:.1f}%) - {status}" + ) + + print("\n" + "=" * 80) + + enrichment_df = pd.DataFrame(enrichment_rows) if enrichment_rows else pd.DataFrame() + + return { + "merged": merged, + "merged_clean": merged_clean, + "activity_crosstab": activity_crosstab, + "enrichment": enrichment_df, + } + + def plot_cluster_vs_activation_state_heatmap( + self, + *, + merged_csv: str = "Results/dunbrack_assignments/pca_dunbrack_merged.csv", + cluster_column: str = "ClusterLabel", + description_column: str = "conformation_description", + output_png: str = "Results/dunbrack_assignments/pca_activation_correlation_plot.png", + figsize: tuple = (6, 4), + cmap: str = "RdYlGn", + show: bool = True, + title: str = "PCA Cluster vs Activation State (Counts)", + print_saved_message: bool = True, + ) -> dict: + """ + Convenience wrapper for notebooks: create the heatmap of PCA cluster vs activation state counts. + + - Loads the merged PCA/Dunbrack CSV + - Maps conformation_description -> activation_state (Active/Inactive/Unknown/Other) + - Filters to Active/Inactive only + - Builds a crosstab and plots a seaborn heatmap, saving it to output_png + """ + merged = pd.read_csv(merged_csv) + + def classify_activation(description): + if pd.isna(description) or description == "unknown": + return "Unknown" + desc = str(description) + if "Active" in desc: + return "Active" + if "inactive" in desc.lower() or "Inactive" in desc: + return "Inactive" + return "Other" + + merged["activation_state"] = merged[description_column].apply(classify_activation) + merged_clean = merged[merged["activation_state"].isin(["Active", "Inactive"])].copy() + + activation_crosstab = pd.crosstab(merged_clean[cluster_column], merged_clean["activation_state"]) + + plt.figure(figsize=figsize) + sns.heatmap( + activation_crosstab, + annot=True, + fmt="d", + cmap=cmap, + cbar_kws={"label": "Count"}, + ) + plt.title(title, fontsize=12, fontweight="bold") + plt.xlabel("Activation State", fontsize=10) + plt.ylabel("PCA Cluster", fontsize=10) + plt.tight_layout() + os.makedirs(os.path.dirname(output_png), exist_ok=True) + plt.savefig(output_png, dpi=300, bbox_inches="tight") + if show: + plt.show() + else: + plt.close() + + if print_saved_message: + print(f"✅ Saved heatmap to {output_png}") + + return { + "merged": merged, + "merged_clean": merged_clean, + "activation_crosstab": activation_crosstab, + "output_png": output_png, + } + + +class PCAWorkflow: + """Main workflow class for PCA analysis and clustering of protein structures.""" + + def __init__(self, n_components: int = 4, n_clusters: int = 2): + """ + Initialize PCA workflow. + + Args: + n_components: Number of principal components + n_clusters: Number of clusters + """ + self.n_components = n_components + self.n_clusters = n_clusters + self.pca_analyzer = None + self.cluster_analyzer = None + + def run_full_analysis( + self, + structures_path: str, + output_prefix: str = "pca", + perform_hierarchical: bool = True, + perform_spectral: bool = True, + cluster0_output_hier: Optional[str] = None, + cluster1_output_hier: Optional[str] = None, + cluster0_output_spec: Optional[str] = None, + cluster1_output_spec: Optional[str] = None + ) -> dict: + """ + Run full PCA + clustering analysis on structures. + + This performs: + 1. PCA on structures + 2. Hierarchical and/or spectral clustering + 3. Saving results and plots + + Args: + structures_path: Path to structures directory + output_prefix: Prefix for output files (default: "pca") + perform_hierarchical: Whether to perform hierarchical clustering (default: True) + perform_spectral: Whether to perform spectral clustering (default: True) + cluster0_output_hier: Output directory for hierarchical cluster 0 + cluster1_output_hier: Output directory for hierarchical cluster 1 + cluster0_output_spec: Output directory for spectral cluster 0 + cluster1_output_spec: Output directory for spectral cluster 1 + + Returns: + Dictionary with analysis results + """ + # Get PDB files, excluding 'combined' files + pdb_files = utilities.get_pdb_files(structures_path, exclude_combined=True) + structure_names = [utilities.fname(fp) for fp in pdb_files] + + if len(pdb_files) == 0: + print(f"WARNING: No PDB files found in {structures_path}. Skipping.") + return {} + + print(f"\n======= PCA ANALYSIS WITH CLUSTERING =======") + print(f"Structures: {len(structure_names)}") + + # ===== Perform PCA ===== + print("\n--- Running PCA ---") + pca = PCAAnalyzer(n_components=self.n_components) + pca_model, projections = pca.fit_transform(pdb_files) + pca.print_explained_variance() + + results = { + 'structure_names': structure_names, + 'pdb_files': pdb_files, + 'pca_model': pca_model, + 'projections': projections, + 'explained_variance': pca.get_explained_variance_ratios() + } + + # Plot PCA scores + fig_scores, axes_scores = pca.plot_scores( + structures_path, + figure_title=f"PCA Scores - {output_prefix}" + ) + scores_file = f"scores_{output_prefix}.png" + plt.savefig(scores_file, bbox_inches='tight', dpi=300) + plt.close(fig_scores) + print(f"Saved PCA scores plot: {scores_file}") + + # Save PC1 and PC2 values + pca.save_pc_values(0, structure_names, f"pc1_{output_prefix}.txt") + pca.save_pc_values(1, structure_names, f"pc2_{output_prefix}.txt") + + # ===== Hierarchical Clustering ===== + if perform_hierarchical: + print("\n--- Hierarchical Clustering ---") + cluster_hier = ClusterAnalyzer(n_clusters=self.n_clusters) + labels_hier = cluster_hier.hierarchical_cluster(projections) + + fig_hier, ax_hier = cluster_hier.plot_clusters( + projections, + labels_hier, + main_title=f"Hierarchical Clustering - {output_prefix}", + explained_var_ratios=pca.get_explained_variance_ratios() + ) + + hier_file = f"cluster_{output_prefix}_hierarchical.png" + fig_hier.savefig(hier_file, dpi=300) + plt.close(fig_hier) + print(f"Saved hierarchical clustering plot: {hier_file}") + + # Save cluster labels + cluster_labels_file_hier = f"cluster_labels_{output_prefix}_hierarchical.txt" + cluster_hier.save_cluster_labels( + labels_hier, structure_names, + cluster_labels_file_hier, include_pdb_codes=True + ) + + results['hierarchical_labels'] = labels_hier + + # Copy structures to cluster directories + if cluster0_output_hier and cluster1_output_hier: + cluster_hier.copy_structures_to_clusters( + pdb_files, labels_hier, + [cluster0_output_hier, cluster1_output_hier] + ) + print(f" Cluster 0 → {cluster0_output_hier}") + print(f" Cluster 1 → {cluster1_output_hier}") + + # ===== Spectral Clustering ===== + if perform_spectral: + print("\n--- Spectral Clustering ---") + cluster_spec = ClusterAnalyzer(n_clusters=self.n_clusters) + labels_spec = cluster_spec.spectral_cluster(projections) + + fig_spec, ax_spec = cluster_spec.plot_clusters( + projections, + labels_spec, + main_title=f"Spectral Clustering - {output_prefix}", + explained_var_ratios=pca.get_explained_variance_ratios() + ) + + spec_file = f"cluster_{output_prefix}_spectral.png" + fig_spec.savefig(spec_file, dpi=300) + plt.close(fig_spec) + print(f"Saved spectral clustering plot: {spec_file}") + + # Save cluster labels + cluster_labels_file_spec = f"cluster_labels_{output_prefix}_spectral.txt" + cluster_spec.save_cluster_labels( + labels_spec, structure_names, + cluster_labels_file_spec, include_pdb_codes=True + ) + + results['spectral_labels'] = labels_spec + + # Copy structures to cluster directories + if cluster0_output_spec and cluster1_output_spec: + cluster_spec.copy_structures_to_clusters( + pdb_files, labels_spec, + [cluster0_output_spec, cluster1_output_spec] + ) + print(f" Cluster 0 → {cluster0_output_spec}") + print(f" Cluster 1 → {cluster1_output_spec}") + + print("\n======= ANALYSIS COMPLETE =======") + return results + + +def main_example(): + """ + Example main function showing how to run PCA analysis. + Customize paths and parameters for your specific use case. + """ + # Define paths + structures_path = "Results/activation_segments/reconstructed_mustang_filtered" + cluster0_output_hier = "Results/pca_cluster0_hierarchical" + cluster1_output_hier = "Results/pca_cluster1_hierarchical" + cluster0_output_spec = "Results/pca_cluster0_spectral" + cluster1_output_spec = "Results/pca_cluster1_spectral" + + # Create workflow instance + workflow = PCAWorkflow(n_components=4, n_clusters=2) + + # Run full analysis + results = workflow.run_full_analysis( + structures_path=structures_path, + output_prefix="analysis", + perform_hierarchical=True, + perform_spectral=True, + cluster0_output_hier=cluster0_output_hier, + cluster1_output_hier=cluster1_output_hier, + cluster0_output_spec=cluster0_output_spec, + cluster1_output_spec=cluster1_output_spec + ) + + return results + + +if __name__ == "__main__": + main_example() + diff --git a/pdb_chain_extractor.py b/pdb_chain_extractor.py new file mode 100644 index 0000000..eaec32c --- /dev/null +++ b/pdb_chain_extractor.py @@ -0,0 +1,230 @@ +import os +import multiprocessing +import MDAnalysis as mda +import pandas as pd + + +class PDBChainExtractor: + """ + A class to extract specific chains from PDB files and write them to new PDB files. + + This class implements parallel processing for efficient chain extraction, + post-processing cleanup, and error handling. + """ + + def __init__(self, pdb_source_dir="Results/InterProPDBs", default_output_dir="Results/activation_segments/unaligned"): + """ + Initialize the PDBChainExtractor. + + Args: + pdb_source_dir (str): Directory containing source PDB files + default_output_dir (str): Default directory for output PDB files + """ + self.pdb_source_dir = pdb_source_dir + self.default_output_dir = default_output_dir + + def get_pdb_path(self, pdb_id): + """ + Generate a cross-platform PDB file path. + + Args: + pdb_id (str): PDB ID + + Returns: + str: Full path to the PDB file + """ + return os.path.join(self.pdb_source_dir, f"{pdb_id}.pdb") + + def post_process_pdb(self, fname): + """ + Remove unnecessary 'TER' lines from the PDB file to clean the output. + + Args: + fname (str): Path to the PDB file to post-process + """ + try: + with open(fname, "r") as f: + lines = f.readlines() + + # Keep only necessary TER lines (last two lines) + final_lines = lines[-2:] + no_ter = [line for line in lines if not line.startswith("TER") or line in final_lines] + + if len(no_ter) != len(lines): + with open(fname, "w") as f: + f.writelines(no_ter) + except Exception as e: + print(f"Error post-processing {fname}: {e}") + + def extract_chain_from_pdb(self, pdb_file, chain_id): + """ + Extract a specific chain from a PDB file. + + Args: + pdb_file (str): Path to the PDB file + chain_id (str): Chain ID to extract + + Returns: + MDAnalysis.AtomGroup or None: Selected chain atoms or None if error + """ + try: + u = mda.Universe(pdb_file) + chain = u.select_atoms(f"protein and chainID {chain_id}") + if len(chain) == 0: + return None + return chain + except Exception as e: + print(f"Error loading {pdb_file}: {e}") + return None + + def process_single_pdb_entry(self, entry): + """ + Process a single PDB entry, extracting chains and writing output. + + Args: + entry (tuple): (accession, chain_list, target_dir) + + Returns: + bool: True if successful, False otherwise + """ + accession, chain_list, target_dir = entry + file_path = self.get_pdb_path(accession) + + if not os.path.exists(file_path): + print(f"Skipping {file_path}: File not found") + return False + + try: + # Load PDB file once + u = mda.Universe(file_path) + except Exception as e: + print(f"Error loading {file_path}: {e}") + return False + + success = True + for chain_id in chain_list: + try: + chain = u.select_atoms(f"protein and chainID {chain_id}") + if chain.n_atoms > 0: + output_pdb = os.path.join(target_dir, f"{accession}_{chain_id}.pdb") + with mda.Writer(output_pdb) as w: + w.write(chain) + self.post_process_pdb(output_pdb) + print(f"Processed {output_pdb}") + else: + print(f"Chain {chain_id} not found in {file_path}") + success = False + except Exception as e: + print(f"Error processing {file_path} (Chain {chain_id}): {e}") + success = False + + # Release memory + del u + return success + + def extract_chains_parallel(self, pdb_data, target_dir=None, max_workers=None): + """ + Process multiple PDB files in parallel to extract chains. + + Args: + pdb_data (pd.DataFrame): DataFrame with PDB information + target_dir (str): Output directory for processed files + max_workers (int): Maximum number of worker processes + """ + if target_dir is None: + target_dir = self.default_output_dir + + os.makedirs(target_dir, exist_ok=True) + + # Filter downloaded PDB entries + pdb_entries = pdb_data[pdb_data['Downloaded'] == True].copy() + + # Convert chain list from semicolon-separated string to a list + pdb_entries['Chain_list'] = pdb_entries['Chains'].apply(lambda x: x.split(';')) + + # Prepare input list for multiprocessing + task_list = [(row['Accession'], row['Chain_list'], target_dir) for _, row in pdb_entries.iterrows()] + + if max_workers is None: + max_workers = min(multiprocessing.cpu_count(), 10) + + with multiprocessing.Pool(processes=max_workers, maxtasksperchild=10) as pool: + pool.map(self.process_single_pdb_entry, task_list) + + print("All PDB processing completed.") + + def extract_single_chain(self, accession, chain_id, target_dir=None): + """ + Extract a single chain from a PDB file. + + Args: + accession (str): PDB accession code + chain_id (str): Chain ID to extract + target_dir (str): Output directory + + Returns: + str or None: Path to output file if successful, None otherwise + """ + if target_dir is None: + target_dir = self.default_output_dir + + os.makedirs(target_dir, exist_ok=True) + + file_path = self.get_pdb_path(accession) + + if not os.path.exists(file_path): + print(f"File not found: {file_path}") + return None + + try: + u = mda.Universe(file_path) + chain = u.select_atoms(f"protein and chainID {chain_id}") + + if chain.n_atoms > 0: + output_pdb = os.path.join(target_dir, f"{accession}_{chain_id}.pdb") + with mda.Writer(output_pdb) as w: + w.write(chain) + self.post_process_pdb(output_pdb) + print(f"Processed {output_pdb}") + return output_pdb + else: + print(f"Chain {chain_id} not found in {file_path}") + return None + except Exception as e: + print(f"Error processing {file_path} (Chain {chain_id}): {e}") + return None + + def load_and_mark_downloaded_pdbs(self, tsv_path): + """ + Load PDB data from TSV file and mark which ones were downloaded. + + Args: + tsv_path (str): Path to the TSV file with PDB information + + Returns: + pd.DataFrame: DataFrame with PDB data and download status + """ + try: + # Load PDB data from TSV file + pdb_data = pd.read_csv(tsv_path, sep="\t", header=0, engine='python') + pdb_data['Accession'] = pdb_data['Accession'].str.upper() + + # Get downloaded PDBs + if os.path.exists(self.pdb_source_dir): + file_names = [os.path.splitext(f)[0] for f in os.listdir(self.pdb_source_dir) + if os.path.isfile(os.path.join(self.pdb_source_dir, f))] + + # Convert to uppercase for correct matching + pdb_raw = pd.DataFrame({"PDBs": file_names}) + pdb_raw['PDBs'] = pdb_raw['PDBs'].str.upper() + + # Mark downloaded PDBs + pdb_data['Downloaded'] = pdb_data['Accession'].isin(pdb_raw['PDBs']) + else: + print(f"Source directory {self.pdb_source_dir} does not exist") + pdb_data['Downloaded'] = False + + return pdb_data + except Exception as e: + print(f"Error loading pdb_data: {e}") + return None \ No newline at end of file diff --git a/reconstruct.py b/reconstruct.py new file mode 100644 index 0000000..9f0758a --- /dev/null +++ b/reconstruct.py @@ -0,0 +1,398 @@ +#!/usr/bin/env python3 +""" +Protein Sequence Reconstruction Pipeline + +This program extracts SEQRES and ATOM sequences from PDB files, aligns them, +identifies gaps, and uses MODELLER to reconstruct missing residues when needed. +""" + +import os +import shutil +from glob import glob +from tqdm import tqdm +from Bio.PDB import PDBParser, PPBuilder +from Bio.SeqUtils import seq1 +from modeller import * +from modeller.automodel import * + + +def check_disk_space(path, min_gb=1): + """ + Check available disk space and warn if low. + + Args: + path: Directory path to check + min_gb: Minimum required gigabytes (default 1GB) + + Returns: + bool: True if sufficient space, False otherwise + """ + stat = os.statvfs(path) + available_gb = (stat.f_bavail * stat.f_frsize) / (1024**3) + + if available_gb < min_gb: + print(f"WARNING: Low disk space! Only {available_gb:.2f} GB available at {path}") + return False + + print(f"Disk space check: {available_gb:.2f} GB available at {path}") + return True + + +class ProteinReconstructor: + """ + A class to handle protein sequence reconstruction from PDB files. + + This class combines sequence extraction, alignment, gap detection, + and MODELLER-based reconstruction in a single pipeline. + """ + + def __init__(self, input_dir, full_pdb_dir, output_dir, max_gap_length=4): + """ + Initialize the protein reconstructor. + + Args: + input_dir: Directory containing PDB segments to process + full_pdb_dir: Directory containing full PDB files for SEQRES extraction + output_dir: Directory to save reconstructed structures + max_gap_length: Maximum gap length allowed for reconstruction + """ + self.input_dir = input_dir + self.full_pdb_dir = full_pdb_dir + self.output_dir = os.path.abspath(output_dir) + self.max_gap_length = max_gap_length + + # Create directory for MODELLER intermediate files + self.modeller_temp_dir = os.path.join(self.output_dir, "modeller_files") + os.makedirs(self.modeller_temp_dir, exist_ok=True) + + # Non-natural amino acid substitutions + self.substitutions = { + 'X': 'G', # Glycine + 'B': 'N', # Asparagine + 'Z': 'Q', # Glutamine + 'J': 'L' # Leucine + } + + # Ensure output directory exists + os.makedirs(output_dir, exist_ok=True) + + def extract_seqres_sequence(self, pdb_file): + """Extract SEQRES sequences for each chain from a PDB file.""" + seq_dict = {} + with open(pdb_file, "r") as file: + lines = file.readlines() + + current_chain = None + current_seq = [] + + for line in lines: + if line.startswith("SEQRES"): + parts = line.split() + chain_id = parts[2] + if chain_id != current_chain: + if current_chain is not None: + seq_dict[current_chain] = ''.join(seq1(residue) for residue in current_seq) + current_chain = chain_id + current_seq = [] + current_seq.extend(parts[4:]) + + if current_chain is not None: + seq_dict[current_chain] = ''.join(seq1(residue) for residue in current_seq) + + return seq_dict + + def extract_atom_sequence(self, pdb_file, chain_id): + """Extract sequence from atomic coordinates for a specific chain.""" + parser = PDBParser(QUIET=True) + structure = parser.get_structure('PDB', pdb_file) + + for model in structure: + if chain_id in model: + chain = model[chain_id] + ppb = PPBuilder() + sequence = '' + for pp in ppb.build_peptides(chain): + sequence += pp.get_sequence() + return str(sequence) + return None + + def find_motif_indices(self, sequence, motif): + """Find the start index of a motif in a sequence.""" + index = sequence.find(motif) + return index if index != -1 else None + + def align_sequences(self, seqres_segment, atom_segment): + """Align SEQRES and ATOM segments and calculate gap information.""" + aligned_seqres = '' + aligned_atom = '' + atom_index = 0 + max_gap_length = 0 + current_gap_length = 0 + + for res_seqres in seqres_segment: + if atom_index < len(atom_segment) and res_seqres == atom_segment[atom_index]: + aligned_seqres += res_seqres + aligned_atom += atom_segment[atom_index] + atom_index += 1 + current_gap_length = 0 + else: + aligned_seqres += res_seqres + aligned_atom += '-' + current_gap_length += 1 + max_gap_length = max(max_gap_length, current_gap_length) + + return aligned_seqres, aligned_atom, max_gap_length + + def substitute_non_natural_amino_acids(self, aligned_seqres, aligned_atom): + """Substitute non-natural amino acids with their natural counterparts.""" + corrected_seqres = '' + + for index, (res_seqres, res_atom) in enumerate(zip(aligned_seqres, aligned_atom)): + if res_seqres in self.substitutions: + # Don't substitute 'X' if it's surrounded by gaps + if res_seqres == 'X': + if ((index > 0 and aligned_atom[index - 1] == '-') or + (index < len(aligned_atom) - 1 and aligned_atom[index + 1] == '-')): + corrected_seqres += res_seqres + continue + + corrected_residue = self.substitutions[res_seqres] + corrected_seqres += corrected_residue + print(f"Substituting non-natural amino acid '{res_seqres}' with '{corrected_residue}'") + else: + corrected_seqres += res_seqres + + return corrected_seqres + + def remove_remark_lines(self, pdb_file): + """Remove lines starting with 'REMARK' from the PDB file.""" + with open(pdb_file, 'r') as file: + lines = file.readlines() + + with open(pdb_file, 'w') as file: + for line in lines: + if not line.startswith("REMARK"): + file.write(line) + + def reconstruct_with_modeller(self, pdb_chain_id, pdb_path, full_sequence, atom_sequence): + """Use MODELLER to reconstruct missing residues.""" + print(f"Reconstructing sequence for {pdb_chain_id} using MODELLER") + + # Convert to absolute path before changing directories + pdb_path = os.path.abspath(pdb_path) + + # Save current directory and change to temp directory + original_dir = os.getcwd() + work_dir = os.path.join(self.modeller_temp_dir, pdb_chain_id) + os.makedirs(work_dir, exist_ok=True) + os.chdir(work_dir) + + output_path = None + try: + # Set up MODELLER environment with minimal output + env = environ() + env.io.verbose = False # Suppress file I/O messages + env.libs.topology.read(file='$(LIB)/top_heav.lib') + env.libs.parameters.read(file='$(LIB)/par.lib') + log.none() # Suppress all log output + aln = alignment(env) + + # Read the template structure + mdl = model(env, file=pdb_path) + aln.append_model(mdl, align_codes='template', atom_files=pdb_path) + + # Append the target sequence + aln.append_sequence(full_sequence) + aln[-1].code = 'target' + + # Perform alignment and build model + aln.align2d(max_gap_length=50) + + a = automodel(env, alnfile=aln, knowns='template', sequence='target') + a.starting_model = 1 + a.ending_model = 1 + a.make() + + # Save the reconstructed model to output directory + output_path = os.path.join(self.output_dir, f"{pdb_chain_id}_reconstructed.pdb") + shutil.copy(a.outputs[0]['name'], output_path) + + # Remove REMARK lines + self.remove_remark_lines(output_path) + + print(f"Reconstruction completed for {pdb_chain_id}") + return output_path + + except Exception as e: + print(f"ERROR: MODELLER failed for {pdb_chain_id}: {str(e)}") + return None + + finally: + # Always return to original directory + os.chdir(original_dir) + + # CRITICAL: Clean up temp directory to prevent disk space issues + try: + if os.path.exists(work_dir): + shutil.rmtree(work_dir) + except Exception as e: + print(f"Warning: Could not clean up temp directory {work_dir}: {str(e)}") + + def process_structure(self, pdb_file): + """Process a single PDB structure.""" + pdb_name = os.path.basename(pdb_file) + pdb_id, chain_id = os.path.splitext(pdb_name)[0].split('_') + + # Get full PDB file path + full_pdb_path = os.path.join(self.full_pdb_dir, f"{pdb_id}.pdb") + if not os.path.isfile(full_pdb_path): + print(f"Full PDB file not found for {pdb_id}") + return False + + # Extract sequences + seqres_seqs = self.extract_seqres_sequence(full_pdb_path) + atom_seq = self.extract_atom_sequence(full_pdb_path, chain_id) + + if chain_id not in seqres_seqs or not atom_seq: + print(f"Could not extract sequences for {pdb_id}_{chain_id}") + return False + + # Get activation segment sequences + seqres_sequence = seqres_seqs[chain_id] + seqres_dfg_index = self.find_motif_indices(seqres_sequence, 'DFG') + seqres_ape_index = self.find_motif_indices(seqres_sequence, 'APE') + atom_dfg_index = self.find_motif_indices(atom_seq, 'DFG') + atom_ape_index = self.find_motif_indices(atom_seq, 'APE') + + # Check if motifs are found + if None in [seqres_dfg_index, seqres_ape_index, atom_dfg_index, atom_ape_index]: + print(f"Required motifs not found in {pdb_id}_{chain_id}") + return False + + # Extract activation segments + seqres_start = min(seqres_dfg_index, seqres_ape_index) + seqres_end = max(seqres_dfg_index + 3, seqres_ape_index + 3) + atom_start = min(atom_dfg_index, atom_ape_index) + atom_end = max(atom_dfg_index + 3, atom_ape_index + 3) + + seqres_segment = seqres_sequence[seqres_start:seqres_end] + atom_segment = atom_seq[atom_start:atom_end] + + # Align sequences and check gaps + aligned_seqres, aligned_atom, max_gap_length = self.align_sequences(seqres_segment, atom_segment) + + # Check if gap length is acceptable + if max_gap_length > self.max_gap_length: + print(f"Gap length ({max_gap_length}) exceeds maximum ({self.max_gap_length}) for {pdb_id}_{chain_id}") + return False + + # Substitute non-natural amino acids + corrected_seqres = self.substitute_non_natural_amino_acids(aligned_seqres, aligned_atom) + + # Check if reconstruction is needed + if corrected_seqres != aligned_atom.replace('-', ''): + # Reconstruct with MODELLER + result = self.reconstruct_with_modeller(f"{pdb_id}_{chain_id}", pdb_file, seqres_sequence, atom_seq) + if result is None: + print(f"Failed to process {pdb_id}_{chain_id} - MODELLER reconstruction failed") + return False + else: + # Copy original file + output_path = os.path.join(self.output_dir, f"{pdb_id}_{chain_id}.pdb") + shutil.copy(pdb_file, output_path) + print(f"No reconstruction needed for {pdb_id}_{chain_id}, copied original file") + + print(f"Processed {pdb_id}_{chain_id} - Max gap length: {max_gap_length}") + return True + + def run_modeller_pipeline(self): + """Run the complete reconstruction pipeline.""" + # Check disk space before starting + print("\nInitial disk space check:") + check_disk_space(self.output_dir, min_gb=5) + + pdb_files = glob(os.path.join(self.input_dir, "**", "*.pdb"), recursive=True) + + if not pdb_files: + print(f"No PDB files found in {self.input_dir}") + return + + print(f"Processing {len(pdb_files)} PDB files...") + + processed_count = 0 + failed_files = [] + + for i, pdb_file in enumerate(tqdm(pdb_files, desc="Processing structures")): + try: + if self.process_structure(pdb_file): + processed_count += 1 + else: + failed_files.append(pdb_file) + except Exception as e: + print(f"\nUnexpected error processing {pdb_file}: {str(e)}") + failed_files.append(pdb_file) + + # Progress checkpoint every 100 files + if (i + 1) % 100 == 0: + print(f"\nCheckpoint: Processed {i + 1}/{len(pdb_files)} files ({processed_count} successful)") + # Check disk space at each checkpoint + if not check_disk_space(self.output_dir, min_gb=1): + print("ERROR: Insufficient disk space. Stopping pipeline.") + break + + print(f"\n{'='*70}") + print(f"Pipeline completed! Successfully processed {processed_count}/{len(pdb_files)} structures") + print(f"Failed: {len(failed_files)} structures") + print(f"Results saved to: {self.output_dir}") + + # Save failed files list + if failed_files: + fail_list_path = os.path.join(self.output_dir, "failed_structures.txt") + with open(fail_list_path, 'w') as f: + for failed_file in failed_files: + f.write(f"{failed_file}\n") + print(f"List of failed structures saved to: {fail_list_path}") + + print(f"{'='*70}\n") + + # Create nonreconstructed folder after processing + self.create_nonreconstructed_folder() + + def create_nonreconstructed_folder(self): + """Create a folder with unaligned structures that have matching entries in the reconstructed folder.""" + target_dir = "Results/activation_segments/nonReconstructed4Mustang" + + # Create target directory if it doesn't exist + if not os.path.exists(target_dir): + os.makedirs(target_dir) + print(f"Created directory: {target_dir}") + + # Get list of files in both directories + unaligned_files = [f for f in os.listdir(self.input_dir) if f.endswith('.pdb')] + reconstructed_files = [f for f in os.listdir(self.output_dir) if f.endswith('.pdb')] + + # Extract prefixes (first 6 characters) from reconstructed files + reconstructed_prefixes = {f[:6] for f in reconstructed_files} + + # Counter for copied files + copied_count = 0 + skipped_count = 0 + + # For each unaligned file, check if its prefix exists in reconstructed files + for unaligned_file in unaligned_files: + file_prefix = unaligned_file[:6] + + if file_prefix in reconstructed_prefixes: + source_path = os.path.join(self.input_dir, unaligned_file) + target_path = os.path.join(target_dir, unaligned_file) + + # Copy the file + shutil.copy(source_path, target_path) + copied_count += 1 + else: + skipped_count += 1 + + print(f"\nCreated nonreconstructed folder:") + print(f"Copied {copied_count} files from '{self.input_dir}' to '{target_dir}'") + print(f"Skipped {skipped_count} files that don't have matching entries in '{self.output_dir}'") + print(f"These files have matching entries in '{self.output_dir}' based on the first 6 characters") \ No newline at end of file diff --git a/structure-matching-IPR011009.tsv b/structure-matching-IPR011009.tsv new file mode 100644 index 0000000..ef793a5 --- /dev/null +++ b/structure-matching-IPR011009.tsv @@ -0,0 +1,8224 @@ +Accession Source Database Name Experiment Type Resolution Chains Proteins Protein Length Structure Location matches +1a06 pdb CALMODULIN-DEPENDENT PROTEIN KINASE FROM RAT x-ray 2.5 A q63450 374 12..292 +1a9u pdb THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB203580 x-ray 2.5 A q16539 360 9..349 +1ad5 pdb SRC FAMILY KINASE HCK-AMP-PNP COMPLEX x-ray 2.6 A;B p08631;p08631 526;526 ; 249..518;249..518 +1agw pdb CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF FIBROBLAST GROWTH FACTOR RECEPTOR 1 IN COMPLEX WITH SU4984 INHIBITOR x-ray 2.4 A;B p11362;p11362 822;822 ; 468..754;468..754 +1apm pdb 2.0 ANGSTROM REFINED CRYSTAL STRUCTURE OF THE CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE COMPLEXED WITH A PEPTIDE INHIBITOR AND DETERGENT x-ray 2 E p05132 351 28..339 +1aq1 pdb HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR STAUROSPORINE x-ray 2 A p24941 298 1..292 +1atp pdb 2.2 angstrom refined crystal structure of the catalytic subunit of cAMP-dependent protein kinase complexed with MNATP and a peptide inhibitor x-ray 2.2 E p05132 351 28..339 +1b38 pdb HUMAN CYCLIN-DEPENDENT KINASE 2 x-ray 2 A p24941 298 1..292 +1b39 pdb HUMAN CYCLIN-DEPENDENT KINASE 2 PHOSPHORYLATED ON THR 160 x-ray 2.1 A p24941 298 1..292 +1b6c pdb CRYSTAL STRUCTURE OF THE CYTOPLASMIC DOMAIN OF THE TYPE I TGF-BETA RECEPTOR IN COMPLEX WITH FKBP12 x-ray 2.6 B;D;F;H p36897;p36897;p36897;p36897 503;503;503;503 ;;; 180..492;180..492;180..492;180..492 +1bi7 pdb MECHANISM OF G1 CYCLIN DEPENDENT KINASE INHIBITION FROM THE STRUCTURE OF THE CDK6-P16INK4A TUMOR SUPPRESSOR COMPLEX x-ray 3.4 A q00534 326 9..303 +1bi8 pdb MECHANISM OF G1 CYCLIN DEPENDENT KINASE INHIBITION FROM THE STRUCTURES CDK6-P19INK4D INHIBITOR COMPLEX x-ray 2.8 A;C q00534;q00534 326;326 ; 9..303;9..303 +1bkx pdb A BINARY COMPLEX OF THE CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE AND ADENOSINE FURTHER DEFINES CONFORMATIONAL FLEXIBILITY x-ray 2.6 A p05132 351 28..339 +1bl6 pdb THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB216995 x-ray 2.5 A q16539 360 9..349 +1bl7 pdb THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB220025 x-ray 2.5 A q16539 360 9..349 +1blx pdb P19INK4D/CDK6 COMPLEX x-ray 1.9 A q00534 326 9..303 +1bmk pdb THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB218655 x-ray 2.4 A q16539 360 9..349 +1buh pdb CRYSTAL STRUCTURE OF THE HUMAN CDK2 KINASE COMPLEX WITH CELL CYCLE-REGULATORY PROTEIN CKSHS1 x-ray 2.6 A p24941 298 1..292 +1bx6 pdb CRYSTAL STRUCTURE OF THE POTENT NATURAL PRODUCT INHIBITOR BALANOL IN COMPLEX WITH THE CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE x-ray 2.1 A p05132 351 28..339 +1byg pdb KINASE DOMAIN OF HUMAN C-TERMINAL SRC KINASE (CSK) IN COMPLEX WITH INHIBITOR STAUROSPORINE x-ray 2.4 A p41240 450 182..446 +1cdk pdb CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT (E.C.2.7.1.37) (PROTEIN KINASE A) COMPLEXED WITH PROTEIN KINASE INHIBITOR PEPTIDE FRAGMENT 5-24 (PKI(5-24) ISOELECTRIC VARIANT CA) AND MN2+ ADENYLYL IMIDODIPHOSPHATE (MNAMP-PNP) AT PH 5.6 AND 7C AND 4C x-ray 2 A;B p36887;p36887 351;351 ; 32..339;32..339 +1cja pdb ACTIN-FRAGMIN KINASE, CATALYTIC DOMAIN FROM PHYSARUM POLYCEPHALUM x-ray 2.9 A;B p80197;p80197 737;737 ; 3..342;3..342 +1cki pdb RECOMBINANT CASEIN KINASE I DELTA TRUNCATION MUTANT CONTAINING RESIDUES 1-317 x-ray 2.3 A;B q06486;q06486 415;415 ; 5..290;5..290 +1ckj pdb CASEIN KINASE I DELTA TRUNCATION MUTANT CONTAINING RESIDUES 1-317 COMPLEX WITH BOUND TUNGSTATE x-ray 2.46 A;B q06486;q06486 415;415 ; 5..290;5..290 +1ckp pdb HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR PURVALANOL B x-ray 2.05 A p24941 298 1..292 +1cm8 pdb PHOSPHORYLATED MAP KINASE P38-GAMMA x-ray 2.4 A;B p53778;p53778 367;367 ; 18..351;18..351 +1cmk pdb CRYSTAL STRUCTURES OF THE MYRISTYLATED CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE REVEAL OPEN AND CLOSED CONFORMATIONS x-ray 2.9 E p36887 351 32..339 +1csn pdb BINARY COMPLEX OF CASEIN KINASE-1 WITH MGATP x-ray 2 A p40233 446 8..296 +1ctp pdb STRUCTURE OF THE MAMMALIAN CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE AND AN INHIBITOR PEPTIDE DISPLAYS AN OPEN CONFORMATION x-ray 2.9 E p36887 351 32..339 +1daw pdb CRYSTAL STRUCTURE OF A BINARY COMPLEX OF PROTEIN KINASE CK2 (ALPHA-SUBUNIT) AND MG-AMPPNP x-ray 2.2 A p28523 332 11..323 +1day pdb CRYSTAL STRUCTURE OF A BINARY COMPLEX OF PROTEIN KINASE CK2 (ALPHA-SUBUNIT) AND MG-GMPPNP x-ray 2.2 A p28523 332 11..323 +1di8 pdb THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2) IN COMPLEX WITH 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE x-ray 2.2 A p24941 298 1..292 +1di9 pdb THE STRUCTURE OF P38 MITOGEN-ACTIVATED PROTEIN KINASE IN COMPLEX WITH 4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE x-ray 2.6 A q16539 360 9..349 +1dm2 pdb HUMAN CYCLIN-DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR HYMENIALDISINE x-ray 2.1 A p24941 298 1..292 +1ds5 pdb DIMERIC CRYSTAL STRUCTURE OF THE ALPHA SUBUNIT IN COMPLEX WITH TWO BETA PEPTIDES MIMICKING THE ARCHITECTURE OF THE TETRAMERIC PROTEIN KINASE CK2 HOLOENZYME. x-ray 3.16 A;B;C;D p28523;p28523;p28523;p28523 332;332;332;332 ;;; 11..323;11..323;11..323;11..323 +1e1v pdb HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR NU2058 x-ray 1.95 A p24941 298 1..292 +1e1x pdb HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR NU6027 x-ray 1.85 A p24941 298 1..292 +1e7u pdb Structure determinants of phosphoinositide 3-kinase inhibition by wortmannin, LY294002, quercetin, myricetin and staurosporine x-ray 2 A o02697 1102 728..1089 +1e7v pdb Structure determinants of phosphoinositide 3-kinase inhibition by wortmannin, LY294002, quercetin, myricetin and staurosporine x-ray 2.4 A o02697 1102 728..1089 +1e8w pdb Structure determinants of phosphoinositide 3-kinase inhibition by wortmannin, LY294002, quercetin, myricetin and staurosporine x-ray 2.5 A o02697 1102 728..1089 +1e8x pdb STRUCTURAL INSIGHTS INTO PHOSHOINOSITIDE 3-KINASE ENZYMATIC MECHANISM AND SIGNALLING x-ray 2.2 A o02697 1102 728..1089 +1e8y pdb Structure determinants of phosphoinositide 3-kinase inhibition by wortmannin, LY294002, quercetin, myricetin and staurosporine x-ray 2 A p48736 1102 728..1089 +1e8z pdb Structure determinants of phosphoinositide 3-kinase inhibition by wortmannin, LY294002, quercetin, myricetin and staurosporine x-ray 2.4 A p48736 1102 728..1089 +1e90 pdb Structure determinants of phosphoinositide 3-kinase inhibition by wortmannin, LY294002, quercetin, myricetin and staurosporine x-ray 2.7 A o02697 1102 728..1089 +1e9h pdb Thr 160 phosphorylated CDK2 - Human cyclin A3 complex with the inhibitor indirubin-5-sulphonate bound x-ray 2.5 A;C p24941;p24941 298;298 ; 1..292;1..292 +1eh4 pdb BINARY COMPLEX OF CASEIN KINASE-1 FROM S. POMBE WITH AN ATP COMPETITIVE INHIBITOR, IC261 x-ray 2.8 A;B p40233;p40233 446;446 ; 8..296;8..296 +1f0q pdb CRYSTAL STRUCTURE OF THE ALPHA SUBUNIT OF PROTEIN KINASE CK2 IN COMPLEX WITH THE NUCLEOTIDE COMPETITIVE INHIBITOR EMODIN x-ray 2.63 A p28523 332 11..323 +1f3m pdb CRYSTAL STRUCTURE OF HUMAN SERINE/THREONINE KINASE PAK1 x-ray 2.3 C;D q13153;q13153 545;545 ; 261..522;261..522 +1f5q pdb CRYSTAL STRUCTURE OF MURINE GAMMA HERPESVIRUS CYCLIN COMPLEXED TO HUMAN CYCLIN DEPENDENT KINASE 2 x-ray 2.5 A;C p24941;p24941 298;298 ; 1..292;1..292 +1fgi pdb CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF FIBROBLAST GROWTH FACTOR RECEPTOR 1 IN COMPLEX WITH SU5402 INHIBITOR x-ray 2.5 A;B p11362;p11362 822;822 ; 468..754;468..754 +1fgk pdb CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF FIBROBLAST GROWTH FACTOR RECEPTOR 1 x-ray 2 A;B p11362;p11362 822;822 ; 468..754;468..754 +1fin pdb CYCLIN A-CYCLIN-DEPENDENT KINASE 2 COMPLEX x-ray 2.3 A;C p24941;p24941 298;298 ; 1..292;1..292 +1fmk pdb CRYSTAL STRUCTURE OF HUMAN TYROSINE-PROTEIN KINASE C-SRC x-ray 1.5 A p12931 536 259..529 +1fmo pdb CRYSTAL STRUCTURE OF A POLYHISTIDINE-TAGGED RECOMBINANT CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE COMPLEXED WITH THE PEPTIDE INHIBITOR PKI(5-24) AND ADENOSINE x-ray 2.2 E p05132 351 28..339 +1fot pdb STRUCTURE OF THE UNLIGANDED CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT FROM SACCHAROMYCES CEREVISIAE x-ray 2.8 A p06244 397 60..366 +1fpu pdb CRYSTAL STRUCTURE OF ABL KINASE DOMAIN IN COMPLEX WITH A SMALL MOLECULE INHIBITOR x-ray 2.4 A;B p00520;p00520 1123;1123 ; 231..498;231..498 +1fq1 pdb CRYSTAL STRUCTURE OF KINASE ASSOCIATED PHOSPHATASE (KAP) IN COMPLEX WITH PHOSPHO-CDK2 x-ray 3 B p24941 298 1..292 +1fvr pdb TIE2 KINASE DOMAIN x-ray 2.2 A;B q02763;q02763 1124;1124 ; 819..1107;819..1107 +1fvt pdb THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2) IN COMPLEX WITH AN OXINDOLE INHIBITOR x-ray 2.2 A p24941 298 1..292 +1fvv pdb THE STRUCTURE OF CDK2/CYCLIN A IN COMPLEX WITH AN OXINDOLE INHIBITOR x-ray 2.8 A;C p24941;p24941 298;298 ; 1..292;1..292 +1g3n pdb STRUCTURE OF A P18(INK4C)-CDK6-K-CYCLIN TERNARY COMPLEX x-ray 2.9 A;E q00534;q00534 326;326 ; 9..303;9..303 +1g5s pdb CRYSTAL STRUCTURE OF HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2) IN COMPLEX WITH THE INHIBITOR H717 x-ray 2.61 A p24941 298 1..292 +1gag pdb CRYSTAL STRUCTURE OF THE INSULIN RECEPTOR KINASE IN COMPLEX WITH A BISUBSTRATE INHIBITOR x-ray 2.7 A +1gih pdb HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4 INHIBITOR x-ray 2.8 A p24941 298 1..292 +1gii pdb HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4 INHIBITOR x-ray 2 A p24941 298 1..292 +1gij pdb HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4 INHIBITOR x-ray 2.2 A p24941 298 1..292 +1gjo pdb The FGFr2 tyrosine kinase domain x-ray 2.4 A p21802 821 471..757 +1gng pdb Glycogen synthase kinase-3 beta (GSK3) complex with FRATtide peptide x-ray 2.6 A;B p49841;p49841 420;420 ; 55..377;55..377 +1gol pdb COORDINATES OF RAT MAP KINASE ERK2 WITH AN ARGININE MUTATION AT POSITION 52 x-ray 2.8 A p63086 358 17..320 +1gy3 pdb pCDK2/cyclin A in complex with MgADP, nitrate and peptide substrate x-ray 2.7 A;C ; ; ; ; +1gz8 pdb HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 2-Amino-6-(3'-methyl-2'-oxo)butoxypurine x-ray 1.3 A p24941 298 1..292 +1gzk pdb Molecular mechanism for the regulation of protein kinase B/Akt by hydrophobic motif phosphorylation x-ray 2.3 A p31751 481 147..460 +1gzn pdb Structure of PKB kinase domain x-ray 2.5 A p31751 481 147..460 +1gzo pdb Structure of protein kinase B unphosphorylated x-ray 2.75 A p31751 481 147..460 +1h00 pdb CDK2 in complex with a disubstituted 4, 6-bis anilino pyrimidine CDK4 inhibitor x-ray 1.6 A p24941 298 1..292 +1h01 pdb CDK2 in complex with a disubstituted 2, 4-bis anilino pyrimidine CDK4 inhibitor x-ray 1.79 A p24941 298 1..292 +1h07 pdb CDK2 in complex with a disubstituted 4, 6-bis anilino pyrimidine CDK4 inhibitor x-ray 1.85 A p24941 298 1..292 +1h08 pdb CDK2 in complex with a disubstituted 2, 4-bis anilino pyrimidine CDK4 inhibitor x-ray 1.8 A p24941 298 1..292 +1h0v pdb Human cyclin dependent protein kinase 2 in complex with the inhibitor 2-Amino-6-[(R)-pyrrolidino-5'-yl]methoxypurine x-ray 1.9 A p24941 298 1..292 +1h0w pdb Human cyclin dependent protein kinase 2 in complex with the inhibitor 2-Amino-6-[cyclohex-3-enyl]methoxypurine x-ray 2.1 A p24941 298 1..292 +1h1p pdb Structure of human Thr160-phospho CDK2/cyclin A complexed with the inhibitor NU2058 x-ray 2.1 A;C p24941;p24941 298;298 ; 1..292;1..292 +1h1q pdb Structure of human Thr160-phospho CDK2/cyclin A complexed with the inhibitor NU6094 x-ray 2.5 A;C p24941;p24941 298;298 ; 1..292;1..292 +1h1r pdb Structure of human Thr160-phospho CDK2/cyclin A complexed with the inhibitor NU6086 x-ray 2 A;C p24941;p24941 298;298 ; 1..292;1..292 +1h1s pdb Structure of human Thr160-phospho CDK2/cyclin A complexed with the inhibitor NU6102 x-ray 2 A;C p24941;p24941 298;298 ; 1..292;1..292 +1h1w pdb High resolution crystal structure of the human PDK1 catalytic domain x-ray 2 A o15530 556 79..400 +1h24 pdb CDK2/CyclinA in complex with a 9 residue recruitment peptide from E2F x-ray 2.5 A;C p24941;p24941 298;298 ; 1..292;1..292 +1h25 pdb CDK2/Cyclin A in complex with an 11-residue recruitment peptide from retinoblastoma-associated protein x-ray 2.5 A;C p24941;p24941 298;298 ; 1..292;1..292 +1h26 pdb CDK2/CyclinA in complex with an 11-residue recruitment peptide from p53 x-ray 2.24 A;C p24941;p24941 298;298 ; 1..292;1..292 +1h27 pdb CDK2/CyclinA in complex with an 11-residue recruitment peptide from p27 x-ray 2.2 A;C p24941;p24941 298;298 ; 1..292;1..292 +1h28 pdb CDK2/CyclinA in complex with an 11-residue recruitment peptide from p107 x-ray 2.8 A;C p24941;p24941 298;298 ; 1..292;1..292 +1h4l pdb Structure and regulation of the CDK5-p25(nck5a) complex x-ray 2.65 A;B q00535;q00535 292;292 ; 1..290;1..290 +1h8f pdb Glycogen Synthase Kinase 3 beta. x-ray 2.8 A;B p49841;p49841 420;420 ; 55..377;55..377 +1hck pdb HUMAN CYCLIN-DEPENDENT KINASE 2 x-ray 1.9 A p24941 298 1..292 +1hcl pdb HUMAN CYCLIN-DEPENDENT KINASE 2 x-ray 1.8 A p24941 298 1..292 +1he8 pdb Ras G12V - PI 3-kinase gamma complex x-ray 3 A p48736 1102 728..1089 +1how pdb THE X-RAY CRYSTAL STRUCTURE OF SKY1P, AN SR PROTEIN KINASE IN YEAST x-ray 2.1 A q03656 742 154..720 +1i09 pdb STRUCTURE OF GLYCOGEN SYNTHASE KINASE-3 (GSK3B) x-ray 2.7 A;B p49841;p49841 420;420 ; 55..377;55..377 +1i44 pdb CRYSTALLOGRAPHIC STUDIES OF AN ACTIVATION LOOP MUTANT OF THE INSULIN RECEPTOR TYROSINE KINASE x-ray 2.4 A p06213 1382 996..1290 +1ia8 pdb THE 1.7 A CRYSTAL STRUCTURE OF HUMAN CELL CYCLE CHECKPOINT KINASE CHK1 x-ray 1.7 A o14757 476 6..317 +1ia9 pdb CRYSTAL STRUCTURE OF THE ATYPICAL PROTEIN KINASE DOMAIN OF A TRP CA-CHANNEL, CHAK (AMPPNP COMPLEX) x-ray 2 A;B q923j1;q923j1 1863;1863 ; 1552..1827;1552..1827 +1iah pdb CRYSTAL STRUCTURE OF THE ATYPICAL PROTEIN KINASE DOMAIN OF A TRP CA-CHANNEL, CHAK (ADP-MG COMPLEX) x-ray 2.4 A;B q923j1;q923j1 1863;1863 ; 1552..1827;1552..1827 +1iaj pdb CRYSTAL STRUCTURE OF THE ATYPICAL PROTEIN KINASE DOMAIN OF A TRP CA-CHANNEL, CHAK (APO) x-ray 2.8 A;B q923j1;q923j1 1863;1863 ; 1552..1827;1552..1827 +1ian pdb HUMAN P38 MAP KINASE INHIBITOR COMPLEX x-ray 2 A q16539 360 9..349 +1ias pdb CYTOPLASMIC DOMAIN OF UNPHOSPHORYLATED TYPE I TGF-BETA RECEPTOR CRYSTALLIZED WITHOUT FKBP12 x-ray 2.9 A;B;C;D;E p36897;p36897;p36897;p36897;p36897 503;503;503;503;503 ;;;; 180..492;180..492;180..492;180..492;180..492 +1iep pdb CRYSTAL STRUCTURE OF THE C-ABL KINASE DOMAIN IN COMPLEX WITH STI-571. x-ray 2.1 A;B p00520;p00520 1123;1123 ; 231..498;231..498 +1ig1 pdb 1.8A X-Ray structure of ternary complex of a catalytic domain of death-associated protein kinase with ATP analogue and Mn. x-ray 1.8 A p53355 1430 6..291 +1ir3 pdb PHOSPHORYLATED INSULIN RECEPTOR TYROSINE KINASE IN COMPLEX WITH PEPTIDE SUBSTRATE AND ATP ANALOG x-ray 1.9 A +1irk pdb CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HUMAN INSULIN RECEPTOR x-ray 2.1 A p06213 1382 996..1290 +1j1b pdb Binary complex structure of human tau protein kinase I with AMPPNP x-ray 1.8 A;B p49841;p49841 420;420 ; 55..377;55..377 +1j1c pdb Binary complex structure of human tau protein kinase I with ADP x-ray 2.1 A;B p49841;p49841 420;420 ; 55..377;55..377 +1j3h pdb Crystal structure of apoenzyme cAMP-dependent protein kinase catalytic subunit x-ray 2.9 A;B p05132;p05132 351;351 ; 28..339;28..339 +1j7i pdb "Crystal Structure of 3',5""-Aminoglycoside Phosphotransferase Type IIIa Apoenzyme" x-ray 3.2 A p0a3y5 264 3..264 +1j7l pdb "Crystal Structure of 3',5""-Aminoglycoside Phosphotransferase Type IIIa ADP Complex" x-ray 2.2 A;B p0a3y5;p0a3y5 264;264 ; 3..264;3..264 +1j7u pdb "Crystal Structure of 3',5""-Aminoglycoside Phosphotransferase Type IIIa AMPPNP Complex" x-ray 2.4 A;B p0a3y5;p0a3y5 264;264 ; 3..264;3..264 +1j91 pdb Crystal structure of Z. mays CK2 kinase alpha subunit in complex with the ATP-competitive inhibitor 4,5,6,7-tetrabromobenzotriazole x-ray 2.22 A;B p28523;p28523 332;332 ; 11..323;11..323 +1jam pdb Crystal structure of apo-form of Z. Mays CK2 protein kinase alpha subunit x-ray 2.18 A p28523 332 11..323 +1jbp pdb Crystal Structure of the Catalytic Subunit of cAMP-dependent Protein Kinase Complexed with a Substrate Peptide, ADP and Detergent x-ray 2.2 E p05132 351 28..339 +1jkk pdb 2.4A X-RAY STRUCTURE OF TERNARY COMPLEX OF A CATALYTIC DOMAIN OF DEATH-ASSOCIATED PROTEIN KINASE WITH ATP ANALOGUE AND MG. x-ray 2.4 A p53355 1430 6..291 +1jkl pdb 1.6A X-RAY STRUCTURE OF BINARY COMPLEX OF A CATALYTIC DOMAIN OF DEATH-ASSOCIATED PROTEIN KINASE WITH ATP ANALOGUE x-ray 1.62 A p53355 1430 6..291 +1jks pdb 1.5A X-RAY STRUCTURE OF APO FORM OF A CATALYTIC DOMAIN OF DEATH-ASSOCIATED PROTEIN KINASE x-ray 1.5 A p53355 1430 6..291 +1jkt pdb TETRAGONAL CRYSTAL FORM OF A CATALYTIC DOMAIN OF DEATH-ASSOCIATED PROTEIN KINASE x-ray 3.5 A;B p53355;p53355 1430;1430 ; 6..291;6..291 +1jlu pdb Crystal Structure of the Catalytic Subunit of cAMP-dependent Protein Kinase Complexed with a Phosphorylated Substrate Peptide and Detergent x-ray 2.25 E p05132 351 28..339 +1jnk pdb THE C-JUN N-TERMINAL KINASE (JNK3S) COMPLEXED WITH MGAMP-PNP x-ray 2.3 A p53779 464 52..396 +1jow pdb Crystal structure of a complex of human CDK6 and a viral cyclin x-ray 3.1 B q00534 326 9..303 +1jpa pdb Crystal Structure of unphosphorylated EphB2 receptor tyrosine kinase and juxtamembrane region x-ray 1.91 A;B p54763;p54763 986;986 ; 613..914;613..914 +1jqh pdb IGF-1 receptor kinase domain x-ray 2.1 A;B;C p08069;p08069;p08069 1367;1367;1367 ;; 970..1264;970..1264;970..1264 +1jst pdb PHOSPHORYLATED CYCLIN-DEPENDENT KINASE-2 BOUND TO CYCLIN A x-ray 2.6 A;C p24941;p24941 298;298 ; 1..292;1..292 +1jsu pdb P27(KIP1)/CYCLIN A/CDK2 COMPLEX x-ray 2.3 A p24941 298 1..292 +1jsv pdb The structure of cyclin-dependent kinase 2 (CDK2) in complex with 4-[(6-amino-4-pyrimidinyl)amino]benzenesulfonamide x-ray 1.96 A p24941 298 1..292 +1jvp pdb Crystal structure of human CDK2 (unphosphorylated) in complex with PKF049-365 x-ray 1.53 P p24941 298 1..292 +1jwh pdb Crystal Structure of Human Protein Kinase CK2 Holoenzyme x-ray 3.1 A;B p68400;p68400 391;391 ; 5..328;5..328 +1k2p pdb Crystal structure of Bruton's tyrosine kinase domain x-ray 2.1 A;B q06187;q06187 659;659 ; 382..648;382..648 +1k3a pdb Structure of the Insulin-like Growth Factor 1 Receptor Kinase x-ray 2.1 A p08069 1367 970..1264 +1k9a pdb Crystal structure analysis of full-length carboxyl-terminal Src kinase at 2.5 A resolution x-ray 2.5 A;B;C;D;E;F p32577;p32577;p32577;p32577;p32577;p32577 450;450;450;450;450;450 ;;;;; 182..446;182..446;182..446;182..446;182..446;182..446 +1ke5 pdb CDK2 complexed with N-methyl-4-{[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide x-ray 2.2 A p24941 298 1..292 +1ke6 pdb CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE x-ray 2 A p24941 298 1..292 +1ke7 pdb CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE x-ray 2 A p24941 298 1..292 +1ke8 pdb CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE x-ray 2 A p24941 298 1..292 +1ke9 pdb CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[4-({[AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE x-ray 2 A p24941 298 1..292 +1koa pdb TWITCHIN KINASE FRAGMENT (C.ELEGANS), AUTOREGULATED PROTEIN KINASE AND IMMUNOGLOBULIN DOMAINS x-ray 3.3 A q23551 7158 6236..6575 +1kob pdb TWITCHIN KINASE FRAGMENT (APLYSIA), AUTOREGULATED PROTEIN KINASE DOMAIN x-ray 2.3 A;B q16980;q16980 451;451 ; 19..364;19..364 +1ksw pdb Structure of Human c-Src Tyrosine Kinase (Thr338Gly Mutant) in Complex with N6-benzyl ADP x-ray 2.8 A p12931 536 259..529 +1kv1 pdb p38 MAP Kinase in Complex with Inhibitor 1 x-ray 2.5 A q16539 360 9..349 +1kv2 pdb Human p38 MAP Kinase in Complex with BIRB 796 x-ray 2.8 A q16539 360 9..349 +1kwp pdb Crystal Structure of MAPKAP2 x-ray 2.8 A;B p49137;p49137 400;400 ; 59..369;59..369 +1l3r pdb Crystal Structure of a Transition State Mimic of the Catalytic Subunit of cAMP-dependent Protein Kinase x-ray 2 E p05132 351 28..339 +1l8t pdb "Crystal Structure Of 3',5""-Aminoglycoside Phosphotransferase Type IIIa ADP Kanamycin A Complex" x-ray 2.4 A p0a3y5 264 3..264 +1lew pdb CRYSTAL STRUCTURE OF MAP KINASE P38 COMPLEXED TO THE DOCKING SITE ON ITS NUCLEAR SUBSTRATE MEF2A x-ray 2.3 A p47811 360 9..349 +1lez pdb CRYSTAL STRUCTURE OF MAP KINASE P38 COMPLEXED TO THE DOCKING SITE ON ITS ACTIVATOR MKK3B x-ray 2.3 A p47811 360 9..349 +1lp4 pdb Crystal structure of a binary complex of the catalytic subunit of protein kinase CK2 with Mg-AMPPNP x-ray 1.86 A p28523 332 11..323 +1lpu pdb Low Temperature Crystal Structure of the Apo-form of the catalytic subunit of protein kinase CK2 from Zea mays x-ray 1.86 A p28523 332 11..323 +1lr4 pdb Room Temperature Crystal Structure of the Apo-form of the catalytic subunit of protein kinase CK2 from Zea mays x-ray 2 A p28523 332 11..323 +1luf pdb Crystal Structure of the MuSK Tyrosine Kinase: Insights into Receptor Autoregulation x-ray 2.05 A q62838 868 565..855 +1m14 pdb Tyrosine Kinase Domain from Epidermal Growth Factor Receptor x-ray 2.6 A p00533 1210 708..1003 +1m17 pdb Epidermal Growth Factor Receptor tyrosine kinase domain with 4-anilinoquinazoline inhibitor erlotinib x-ray 2.6 A p00533 1210 708..1003 +1m2p pdb Crystal structure of 1,8-di-hydroxy-4-nitro-anthraquinone/CK2 kinase complex x-ray 2 A p28523 332 11..323 +1m2q pdb Crystal structure of 1,8-di-hydroxy-4-nitro-xanten-9-one/CK2 kinase complex x-ray 1.79 A p28523 332 11..323 +1m2r pdb Crystal structure of 5,8-di-amino-1,4-di-hydroxy-anthraquinone/CK2 kinase complex x-ray 1.7 A p28523 332 11..323 +1m52 pdb Crystal Structure of the c-Abl Kinase domain in complex with PD173955 x-ray 2.6 A;B p00520;p00520 1123;1123 ; 231..498;231..498 +1m7n pdb Crystal Structure of Unactivated APO Insulin-like Growth Factor-1 Receptor Kinase Domain x-ray 2.7 A;B p08069;p08069 1367;1367 ; 970..1264;970..1264 +1m7q pdb Crystal structure of p38 MAP kinase in complex with a dihydroquinazolinone inhibitor x-ray 2.4 A q16539 360 9..349 +1mp8 pdb Crystal structure of Focal Adhesion Kinase (FAK) x-ray 1.6 A q05397 1052 409..693 +1mq4 pdb Crystal Structure of Aurora-A Protein Kinase x-ray 1.9 A o14965 403 120..386 +1mqb pdb Crystal Structure of Ephrin A2 (ephA2) Receptor Protein Kinase x-ray 2.3 A;B p29317;p29317 976;976 ; 605..909;605..909 +1mru pdb Intracellular Ser/Thr protein kinase domain of Mycobacterium tuberculosis PknB. x-ray 3 A;B p9wi81;p9wi81 626;626 ; 8..275;8..275 +1mrv pdb crystal structure of an inactive Akt2 kinase domain x-ray 2.8 A p31751 481 147..460 +1mry pdb crystal structure of an inactive akt2 kinase domain x-ray 2.8 A p31751 481 147..460 +1muo pdb CRYSTAL STRUCTURE OF AURORA-2, AN ONCOGENIC SERINE-THREONINE KINASE x-ray 2.9 A o14965 403 120..386 +1na7 pdb Crystal structure of the catalytic subunit of human protein kinase CK2 x-ray 2.4 A p68400 391 5..328 +1nd4 pdb Crystal structure of aminoglycoside-3'-phosphotransferase-IIa x-ray 2.1 A;B p00552;p00552 264;264 ; 12..264;12..264 +1nvq pdb The Complex Structure Of Checkpoint Kinase Chk1/UCN-01 x-ray 2 A +1nvr pdb The Complex Structure Of Checkpoint Kinase Chk1/Staurosporine x-ray 1.8 A +1nvs pdb The Complex Structure Of Checkpoint Kinase Chk1/SB218078 x-ray 1.8 A +1nw1 pdb Crystal Structure of Choline Kinase x-ray 2.02 A;B q22942;q22942 429;429 ; 33..424;33..424 +1nxk pdb Crystal structure of staurosporine bound to MAP KAP kinase 2 x-ray 2.7 A;B;C;D p49137;p49137;p49137;p49137 400;400;400;400 ;;; 59..369;59..369;59..369;59..369 +1ny3 pdb Crystal structure of ADP bound to MAP KAP kinase 2 x-ray 3 A p49137 400 59..369 +1o6k pdb Structure of activated form of PKB kinase domain S474D with GSK3 peptide and AMP-PNP x-ray 1.7 A p31751 481 147..460 +1o6l pdb Crystal structure of an activated Akt/protein kinase B (PKB-PIF chimera) ternary complex with AMP-PNP and GSK3 peptide x-ray 1.6 A p31751 481 147..460 +1o6y pdb Catalytic domain of PknB kinase from Mycobacterium tuberculosis x-ray 2.2 A p9wi81 626 8..275 +1o9u pdb GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH AXIN PEPTIDE x-ray 2.4 A p49841 420 55..377 +1ob3 pdb Structure of P. falciparum PfPK5 x-ray 1.9 A;B q07785;q07785 288;288 ; 1..286;1..286 +1oec pdb FGFr2 kinase domain x-ray 2.4 A p21802 821 471..757 +1ogu pdb STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A COMPLEXED WITH A 2-ARYLAMINO-4-CYCLOHEXYLMETHYL-5-NITROSO-6-AMINOPYRIMIDINE INHIBITOR x-ray 2.6 A;C p24941;p24941 298;298 ; 1..292;1..292 +1oi9 pdb Structure of human Thr160-phospho CDK2/cyclin A complexed with a 6-cyclohexylmethyloxy-2-anilino-purine inhibitor x-ray 2.1 A;C p24941;p24941 298;298 ; 1..292;1..292 +1oiq pdb Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation x-ray 2.31 A p24941 298 1..292 +1oir pdb Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation x-ray 1.91 A p24941 298 1..292 +1oit pdb Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation x-ray 1.6 A p24941 298 1..292 +1oiu pdb Structure of human Thr160-phospho CDK2/cyclin A complexed with a 6-cyclohexylmethyloxy-2-anilino-purine inhibitor x-ray 2 A;C p24941;p24941 298;298 ; 1..292;1..292 +1oiy pdb Structure of human Thr160-phospho CDK2/cyclin A complexed with a 6-cyclohexylmethyloxy-2-anilino-purine inhibitor x-ray 2.4 A;C p24941;p24941 298;298 ; 1..292;1..292 +1okv pdb Cyclin A binding groove inhibitor H-Arg-Arg-Leu-Ile-Phe-NH2 x-ray 2.4 A;C ; ; ; ; +1okw pdb Cyclin A binding groove inhibitor Ac-Arg-Arg-Leu-Asn-(m-Cl-Phe)-NH2 x-ray 2.5 A;C ; ; ; ; +1oky pdb Structure of human PDK1 kinase domain in complex with staurosporine x-ray 2.3 A o15530 556 79..400 +1okz pdb Structure of human PDK1 kinase domain in complex with UCN-01 x-ray 2.51 A o15530 556 79..400 +1ol1 pdb Cyclin A binding groove inhibitor H-Cit-Cit-Leu-Ile-(p-F-Phe)-NH2 x-ray 2.9 A;C ; ; ; ; +1ol2 pdb Cyclin A binding groove inhibitor H-Arg-Arg-Leu-Asn-(p-F-Phe)-NH2 x-ray 2.6 A;C ; ; ; ; +1ol5 pdb Structure of Aurora-A 122-403, phosphorylated on Thr287, Thr288 and bound to TPX2 1-43 x-ray 2.5 A o14965 403 120..386 +1ol6 pdb Structure of unphosphorylated D274N mutant of Aurora-A x-ray 3 A o14965 403 120..386 +1ol7 pdb Structure of Human Aurora-A 122-403 phosphorylated on Thr287, Thr288 x-ray 2.75 A o14965 403 120..386 +1om1 pdb Crystal structure of maize CK2 alpha in complex with IQA x-ray 1.68 A p28523 332 11..323 +1omw pdb Crystal Structure of the complex between G Protein-Coupled Receptor Kinase 2 and Heterotrimeric G Protein beta 1 and gamma 2 subunits x-ray 2.5 A p21146 689 187..532 +1opj pdb Structural basis for the auto-inhibition of c-Abl tyrosine kinase x-ray 1.75 A;B p00520;p00520 1123;1123 ; 231..498;231..498 +1opk pdb Structural basis for the auto-inhibition of c-Abl tyrosine kinase x-ray 1.8 A p00520 1123 231..498 +1opl pdb Structural basis for the auto-inhibition of c-Abl tyrosine kinase x-ray 3.42 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +1ouk pdb The structure of p38 alpha in complex with a pyridinylimidazole inhibitor x-ray 2.5 A q16539 360 9..349 +1ouy pdb The structure of p38 alpha in complex with a dihydropyrido-pyrimidine inhibitor x-ray 2.5 A q16539 360 9..349 +1ove pdb The structure of p38 alpha in complex with a dihydroquinolinone x-ray 2.1 A q16539 360 9..349 +1oz1 pdb P38 MITOGEN-ACTIVATED KINASE IN COMPLEX WITH 4-AZAINDOLE INHIBITOR x-ray 2.1 A q16539 360 9..349 +1p14 pdb Crystal structure of a catalytic-loop mutant of the insulin receptor tyrosine kinase x-ray 1.9 A p06213 1382 996..1290 +1p2a pdb The structure of cyclin dependent kinase 2 (CKD2) with a trisubstituted naphthostyril inhibitor x-ray 2.5 A p24941 298 1..292 +1p4f pdb DEATH ASSOCIATED PROTEIN KINASE CATALYTIC DOMAIN WITH BOUND INHIBITOR FRAGMENT x-ray 1.9 A p53355 1430 6..291 +1p4o pdb Structure of Apo unactivated IGF-1R KInase domain at 1.5A resolution. x-ray 1.5 A;B p08069;p08069 1367;1367 ; 970..1264;970..1264 +1p5e pdb The structure of phospho-CDK2/cyclin A in complex with the inhibitor 4,5,6,7-tetrabromobenzotriazole (TBS) x-ray 2.22 A;C p24941;p24941 298;298 ; 1..292;1..292 +1pf8 pdb Crystal Structure of Human Cyclin-Dependent Kinase 2 Complexed with a Nucleoside Inhibitor x-ray 2.51 A p24941 298 1..292 +1phk pdb TWO STRUCTURES OF THE CATALYTIC DOMAIN OF PHOSPHORYLASE, KINASE: AN ACTIVE PROTEIN KINASE COMPLEXED WITH NUCLEOTIDE, SUBSTRATE-ANALOGUE AND PRODUCT x-ray 2.2 A p00518 387 14..324 +1pjk pdb Crystal Structure of a C-terminal deletion mutant of human protein kinase CK2 catalytic subunit x-ray 2.5 A p68400 391 5..328 +1pkd pdb THE CRYSTAL STRUCTURE OF UCN-01 IN COMPLEX WITH PHOSPHO-CDK2/CYCLIN A x-ray 2.3 A;C p24941;p24941 298;298 ; 1..292;1..292 +1pkg pdb Structure of a c-Kit Kinase Product Complex x-ray 2.9 A;B p10721;p10721 976;976 ; 564..923;564..923 +1pme pdb STRUCTURE OF PENTA MUTANT HUMAN ERK2 MAP KINASE COMPLEXED WITH A SPECIFIC INHIBITOR OF HUMAN P38 MAP KINASE x-ray 2 A p28482 360 19..322 +1pmn pdb Crystal structure of JNK3 in complex with an imidazole-pyrimidine inhibitor x-ray 2.2 A p53779 464 52..396 +1pmu pdb The crystal structure of JNK3 in complex with a phenantroline inhibitor x-ray 2.7 A p53779 464 52..396 +1pmv pdb The structure of JNK3 in complex with a dihydroanthrapyrazole inhibitor x-ray 2.5 A p53779 464 52..396 +1pw2 pdb APO STRUCTURE OF HUMAN CYCLIN-DEPENDENT KINASE 2 x-ray 1.95 A p24941 298 1..292 +1pxi pdb HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-(2,5-Dichloro-thiophen-3-yl)-pyrimidin-2-ylamine x-ray 1.95 A p24941 298 1..292 +1pxj pdb HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-ylamine x-ray 2.3 A p24941 298 1..292 +1pxk pdb HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR N-[4-(2,4-Dimethyl-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxyiminoformamide x-ray 2.8 A p24941 298 1..292 +1pxl pdb HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR [4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-yl]-(4-trifluoromethyl-phenyl)-amine x-ray 2.5 A p24941 298 1..292 +1pxm pdb HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 3-[4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol x-ray 2.53 A p24941 298 1..292 +1pxn pdb HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-[4-(4-Methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol x-ray 2.5 A p24941 298 1..292 +1pxo pdb HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR [4-(2-Amino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-(3-nitro-phenyl)-amine x-ray 1.96 A p24941 298 1..292 +1pxp pdb HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR N-[4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-yl]-N',N'-dimethyl-benzene-1,4-diamine x-ray 2.3 A p24941 298 1..292 +1py5 pdb Crystal Structure of TGF-beta receptor I kinase with inhibitor x-ray 2.3 A p36897 503 180..492 +1pye pdb Crystal structure of CDK2 with inhibitor x-ray 2 A p24941 298 1..292 +1pyx pdb GSK-3 Beta complexed with AMP-PNP x-ray 2.4 A;B p49841;p49841 420;420 ; 55..377;55..377 +1q24 pdb PKA double mutant model of PKB in complex with MgATP x-ray 2.6 A p00517 351 32..339 +1q3d pdb GSK-3 Beta complexed with Staurosporine x-ray 2.2 A;B p49841;p49841 420;420 ; 55..377;55..377 +1q3w pdb GSK-3 Beta complexed with Alsterpaullone x-ray 2.3 A;B p49841;p49841 420;420 ; 55..377;55..377 +1q41 pdb GSK-3 Beta complexed with Indirubin-3'-monoxime x-ray 2.1 A;B p49841;p49841 420;420 ; 55..377;55..377 +1q4l pdb GSK-3 Beta complexed with Inhibitor I-5 x-ray 2.77 A;B p49841;p49841 420;420 ; 55..377;55..377 +1q5k pdb crystal structure of Glycogen synthase kinase 3 in complexed with inhibitor x-ray 1.94 A;B p49841;p49841 420;420 ; 55..377;55..377 +1q61 pdb PKA triple mutant model of PKB x-ray 2.1 A p00517 351 32..339 +1q62 pdb PKA double mutant model of PKB x-ray 2.3 A p00517 351 32..339 +1q8t pdb The Catalytic Subunit of cAMP-dependent Protein Kinase (PKA) in Complex with Rho-kinase Inhibitor Y-27632 x-ray 2 A p00517 351 32..339 +1q8u pdb The Catalytic Subunit of cAMP-dependent Protein Kinase in Complex with Rho-kinase Inhibitor H-1152P x-ray 1.9 A p00517 351 32..339 +1q8w pdb The Catalytic Subunit of cAMP-dependent Protein Kinase in Complex with Rho-kinase Inhibitor Fasudil (HA-1077) x-ray 2.2 A p00517 351 32..339 +1q8y pdb The structure of the yeast SR protein kinase, Sky1p, with bound ADP x-ray 2.05 A;B q03656;q03656 742;742 ; 154..720;154..720 +1q8z pdb The apoenzyme structure of the yeast SR protein kinase, Sky1p x-ray 2.35 A;B q03656;q03656 742;742 ; 154..720;154..720 +1q97 pdb The structure of the Saccharomyces cerevisiae SR protein kinase, Sky1p, with bound ATP x-ray 2.3 A;B q03656;q03656 742;742 ; 154..720;154..720 +1q99 pdb Crystal structure of the Saccharomyces cerevisiae SR protein kinsae, Sky1p, complexed with the non-hydrolyzable ATP analogue, AMP-PNP x-ray 2.11 A;B q03656;q03656 742;742 ; 154..720;154..720 +1qcf pdb CRYSTAL STRUCTURE OF HCK IN COMPLEX WITH A SRC FAMILY-SELECTIVE TYROSINE KINASE INHIBITOR x-ray 2 A p08631 526 249..518 +1ql6 pdb THE CATALYTIC MECHANISM OF PHOSPHORYLASE KINASE PROBED BY MUTATIONAL STUDIES x-ray 2.4 A p00518 387 14..324 +1qmz pdb PHOSPHORYLATED CDK2-CYCLYIN A-SUBSTRATE PEPTIDE COMPLEX x-ray 2.2 A;C ; ; ; ; +1qpc pdb STRUCTURAL ANALYSIS OF THE LYMPHOCYTE-SPECIFIC KINASE LCK IN COMPLEX WITH NON-SELECTIVE AND SRC FAMILY SELECTIVE KINASE INHIBITORS x-ray 1.6 A p06239 509 231..500 +1qpd pdb STRUCTURAL ANALYSIS OF THE LYMPHOCYTE-SPECIFIC KINASE LCK IN COMPLEX WITH NON-SELECTIVE AND SRC FAMILY SELECTIVE KINASE INHIBITORS x-ray 2 A p06239 509 231..500 +1qpe pdb STRUCTURAL ANALYSIS OF THE LYMPHOCYTE-SPECIFIC KINASE LCK IN COMPLEX WITH NON-SELECTIVE AND SRC FAMILY SELECTIVE KINASE INHIBITORS x-ray 2 A p06239 509 231..500 +1qpj pdb CRYSTAL STRUCTURE OF THE LYMPHOCYTE-SPECIFIC KINASE LCK IN COMPLEX WITH STAUROSPORINE. x-ray 2.2 A p06239 509 231..500 +1r0e pdb Glycogen synthase kinase-3 beta in complex with 3-indolyl-4-arylmaleimide inhibitor x-ray 2.25 A;B p49841;p49841 420;420 ; 55..377;55..377 +1r0p pdb Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor c-Met in complex with the microbial alkaloid K-252a x-ray 1.8 A p08581 1390 1079..1341 +1r1w pdb CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET x-ray 1.8 A p08581 1390 1079..1341 +1r39 pdb THE STRUCTURE OF P38ALPHA x-ray 2.3 A q16539 360 9..349 +1r3c pdb THE STRUCTURE OF P38ALPHA C162S MUTANT x-ray 2 A q16539 360 9..349 +1r78 pdb CDK2 complex with a 4-alkynyl oxindole inhibitor x-ray 2 A p24941 298 1..292 +1rdq pdb Hydrolysis of ATP in the crystal of Y204A mutant of cAMP-dependent protein kinase x-ray 1.26 E +1re8 pdb Crystal structure of cAMP-dependent protein kinase complexed with balanol analog 2 x-ray 2.1 A p05132 351 28..339 +1rej pdb Crystal structure of cAMP-dependent protein kinase complexed with balanol analog 1 x-ray 2.2 A p05132 351 28..339 +1rek pdb Crystal structure of cAMP-dependent protein kinase complexed with balanol analog 8 x-ray 2.3 A p05132 351 28..339 +1rjb pdb Crystal Structure of FLT3 x-ray 2.1 A p36888 993 576..941 +1rqq pdb Crystal Structure of the Insulin Receptor Kinase in Complex with the SH2 Domain of APS x-ray 2.6 A;B ; ; ; ; +1rw8 pdb Crystal Structure of TGF-beta receptor I kinase with ATP site inhibitor x-ray 2.4 A p36897 503 180..492 +1s9i pdb X-ray structure of the human mitogen-activated protein kinase kinase 2 (MEK2)in a complex with ligand and MgATP x-ray 3.2 A;B p36507;p36507 400;400 ; 64..374;64..374 +1s9j pdb X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP x-ray 2.4 A q02750 393 63..365 +1sm2 pdb Crystal structure of the phosphorylated Interleukin-2 tyrosine kinase catalytic domain x-ray 2.3 A;B q08881;q08881 620;620 ; 352..613;352..613 +1smh pdb Protein kinase A variant complex with completely ordered N-terminal helix x-ray 2.044 A p00517 351 32..339 +1snu pdb CRYSTAL STRUCTURE OF THE UNPHOSPHORYLATED INTERLEUKIN-2 TYROSINE KINASE CATALYTIC DOMAIN x-ray 2.5 A;B q08881;q08881 620;620 ; 352..613;352..613 +1snx pdb CRYSTAL STRUCTURE OF APO INTERLEUKIN-2 TYROSINE KINASE CATALYTIC DOMAIN x-ray 3.2 A;B q08881;q08881 620;620 ; 352..613;352..613 +1stc pdb CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT IN COMPLEX WITH STAUROSPORINE x-ray 2.3 E p00517 351 32..339 +1sve pdb Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 1 x-ray 2.49 A p00517 351 32..339 +1svg pdb Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 4 x-ray 2.02 A p00517 351 32..339 +1svh pdb Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 8 x-ray 2.3 A p00517 351 32..339 +1syk pdb Crystal structure of E230Q mutant of cAMP-dependent protein kinase reveals unexpected apoenzyme conformation x-ray 2.8 A;B p05132;p05132 351;351 ; 28..339;28..339 +1szm pdb DUAL BINDING MODE OF BISINDOLYLMALEIMIDE 2 TO PROTEIN KINASE A (PKA) x-ray 2.5 A;B p00517;p00517 351;351 ; 32..339;32..339 +1t45 pdb STRUCTURAL BASIS FOR THE AUTOINHIBITION AND STI-571 INHIBITION OF C-KIT TYROSINE KINASE x-ray 1.9 A p10721 976 564..923 +1t46 pdb STRUCTURAL BASIS FOR THE AUTOINHIBITION AND STI-571 INHIBITION OF C-KIT TYROSINE KINASE x-ray 1.6 A p10721 976 564..923 +1tki pdb AUTOINHIBITED SERINE KINASE DOMAIN OF THE GIANT MUSCLE PROTEIN TITIN x-ray 2 A;B q8wz42;q8wz42 34350;34350 ; 32174..32462;32174..32462 +1tqi pdb Crystal Structure of A. Fulgidus Rio2 Serine Protein Kinase x-ray 2 A o30245 282 94..277 +1tqm pdb Crystal Structure of A. fulgidus Rio2 Serine Protein Kinase Bound to AMPPNP x-ray 1.99 A o30245 282 94..277 +1tqp pdb Crystal Structure of A. fulgidus Rio2 Serine Protein Kinase Bound to ATP x-ray 2.1 A o30245 282 94..277 +1tvo pdb The structure of ERK2 in complex with a small molecule inhibitor x-ray 2.5 A p28482 360 19..322 +1u46 pdb Crystal Structure of the Unphosphorylated Kinase Domain of the Tyrosine Kinase ACK1 x-ray 2 A;B q07912;q07912 1038;1038 ; 120..398;120..398 +1u4d pdb Structure of the ACK1 Kinase Domain bound to Debromohymenialdisine x-ray 2.1 A;B q07912;q07912 1038;1038 ; 120..398;120..398 +1u54 pdb Crystal Structures of the Phosphorylated and Unphosphorylated Kinase Domains of the CDC42-associated Tyrosine Kinase ACK1 bound to AMP-PCP x-ray 2.8 A;B q07912;q07912 1038;1038 ; 120..398;120..398 +1u59 pdb Crystal Structure of the ZAP-70 Kinase Domain in Complex with Staurosporine x-ray 2.3 A p43403 619 343..599 +1u5q pdb Crystal Structure of the TAO2 Kinase Domain: Activation and Specifity of a Ste20p MAP3K x-ray 2.1 A;B q9jls3;q9jls3 1235;1235 ; 28..282;28..282 +1u5r pdb Crystal Structure of the TAO2 Kinase Domain: Activation and Specifity of a Ste20p MAP3K x-ray 2.1 A;B q9jls3;q9jls3 1235;1235 ; 28..282;28..282 +1ua2 pdb Crystal Structure of Human CDK7 x-ray 3.02 A;B;C;D p50613;p50613;p50613;p50613 346;346;346;346 ;;; 8..299;8..299;8..299;8..299 +1ukh pdb Structural basis for the selective inhibition of JNK1 by the scaffolding protein JIP1 and SP600125 x-ray 2.35 A p45983 427 12..357 +1uki pdb Structural basis for the selective inhibition of JNK1 by the scaffolding protein JIP1 and SP600125 x-ray 2.7 A p45983 427 12..357 +1ung pdb Structural mechanism for the inhibition of CDK5-p25 by roscovitine, aloisine and indirubin. x-ray 2.3 A;B q00535;q00535 292;292 ; 1..290;1..290 +1unh pdb Structural mechanism for the inhibition of CDK5-p25 by roscovitine, aloisine and indirubin. x-ray 2.35 A;B q00535;q00535 292;292 ; 1..290;1..290 +1unl pdb Structural mechanism for the inhibition of CD5-p25 from the roscovitine, aloisine and indirubin. x-ray 2.2 A;B q00535;q00535 292;292 ; 1..290;1..290 +1urc pdb Cyclin A binding groove inhibitor Ace-Arg-Lys-Leu-Phe-Gly x-ray 2.6 A;C ; ; ; ; +1urw pdb CDK2 IN COMPLEX WITH AN IMIDAZO[1,2-b]PYRIDAZINE x-ray 1.6 A p24941 298 1..292 +1uu3 pdb Structure of human PDK1 kinase domain in complex with LY333531 x-ray 1.7 A o15530 556 79..400 +1uu7 pdb Structure of human PDK1 kinase domain in complex with BIM-2 x-ray 1.9 A o15530 556 79..400 +1uu8 pdb Structure of human PDK1 kinase domain in complex with BIM-1 x-ray 2.5 A o15530 556 79..400 +1uu9 pdb Structure of human PDK1 kinase domain in complex with BIM-3 x-ray 1.95 A o15530 556 79..400 +1uv5 pdb GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 6-BROMOINDIRUBIN-3'-OXIME x-ray 2.8 A p49841 420 55..377 +1uvr pdb Structure of human PDK1 kinase domain in complex with BIM-8 x-ray 2.81 A o15530 556 79..400 +1uwh pdb The complex of wild type B-RAF and BAY439006. x-ray 2.95 A;B p15056;p15056 766;766 ; 449..717;449..717 +1uwj pdb The complex of mutant V599E B-RAF and BAY439006. x-ray 3.5 A;B p15056;p15056 766;766 ; 449..717;449..717 +1v0b pdb Crystal structure of the t198a mutant of pfpk5 x-ray 2.2 A;B q07785;q07785 288;288 ; 1..286;1..286 +1v0o pdb Structure of P. falciparum PfPK5-Indirubin-5-sulphonate ligand complex x-ray 1.9 A;B q07785;q07785 288;288 ; 1..286;1..286 +1v0p pdb Structure of P. falciparum PfPK5-Purvalanol B ligand complex x-ray 2 A;B q07785;q07785 288;288 ; 1..286;1..286 +1v1k pdb CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6-BIS ANILINO PYRIMIDINE CDK4 INHIBITOR x-ray 2.31 A p24941 298 1..292 +1veb pdb Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 5 x-ray 2.89 A p00517 351 32..339 +1vjy pdb Crystal Structure of a Naphthyridine Inhibitor of Human TGF-beta Type I Receptor x-ray 2 A p36897 503 180..492 +1vr2 pdb HUMAN VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 (KDR) KINASE DOMAIN x-ray 2.4 A p35968 1356 815..1160 +1vyw pdb Structure of CDK2/Cyclin A with PNU-292137 x-ray 2.3 A;C p24941;p24941 298;298 ; 1..292;1..292 +1vyz pdb Structure of CDK2 complexed with PNU-181227 x-ray 2.21 A p24941 298 1..292 +1vzo pdb The structure of the N-terminal kinase domain of MSK1 reveals a novel autoinhibitory conformation for a dual kinase protein x-ray 1.8 A o75582 802 46..397,429..703 +1w0x pdb Crystal structure of human CDK2 in complex with the inhibitor olomoucine. x-ray 2.2 C p24941 298 1..292 +1w7h pdb p38 Kinase crystal structure in complex with small molecule inhibitor x-ray 2.214 A q16539 360 9..349 +1w82 pdb p38 Kinase crystal structure in complex with small molecule inhibitor x-ray 2.2 A q16539 360 9..349 +1w83 pdb p38 Kinase crystal structure in complex with small molecule inhibitor x-ray 2.5 A q16539 360 9..349 +1w84 pdb p38 Kinase crystal structure in complex with small molecule inhibitor x-ray 2.2 A q16539 360 9..349 +1w8c pdb CO-CRYSTAL STRUCTURE OF 6-CYCLOHEXYLMETHOXY-8-ISOPROPYL-9H-PURIN-2- YLAMINE AND MONOMERIC CDK2 x-ray 2.05 A p24941 298 1..292 +1w98 pdb The structural basis of CDK2 activation by cyclin E x-ray 2.15 A p24941 298 1..292 +1wak pdb X-ray structure of SRPK1 x-ray 1.73 A q96sb4 655 67..654 +1wbn pdb fragment based p38 inhibitors x-ray 2.4 A q16539 360 9..349 +1wbo pdb fragment based p38 inhibitors x-ray 2.16 A q16539 360 9..349 +1wbp pdb SRPK1 bound to 9mer docking motif peptide x-ray 2.4 A q96sb4 655 67..654 +1wbs pdb Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. x-ray 1.8 A q16539 360 9..349 +1wbt pdb Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. x-ray 2 A q16539 360 9..349 +1wbv pdb Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. x-ray 2 A q16539 360 9..349 +1wbw pdb Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. x-ray 2.41 A q16539 360 9..349 +1wcc pdb Screening for fragment binding by X-ray crystallography x-ray 2.2 A p24941 298 1..292 +1wfc pdb STRUCTURE OF APO, UNPHOSPHORYLATED, P38 MITOGEN ACTIVATED PROTEIN KINASE P38 (P38 MAP KINASE) THE MAMMALIAN HOMOLOGUE OF THE YEAST HOG1 PROTEIN x-ray 2.3 A q16539 360 9..349 +1wmk pdb Human death-associated kinase DRP-1, mutant S308D d40 x-ray 3.6 A;B;C;D;E;F;G;H q9uik4;q9uik4;q9uik4;q9uik4;q9uik4;q9uik4;q9uik4;q9uik4 370;370;370;370;370;370;370;370 ;;;;;;; 13..302;13..302;13..302;13..302;13..302;13..302;13..302;13..302 +1wvw pdb Crystal structures of kinase domain of DAP kinase in complex with small molecular inhibitors x-ray 2.4 A p53355 1430 6..291 +1wvx pdb Crystal structures of kinase domain of DAP kinase in complex with small molecular inhibitors x-ray 2.6 A p53355 1430 6..291 +1wvy pdb Crystal structures of kinase domain of DAP kinase in complex with small molecular inhibitors x-ray 2.8 A p53355 1430 6..291 +1wzy pdb Crystal structure of human ERK2 complexed with a pyrazolopyridazine derivative x-ray 2.5 A p28482 360 19..322 +1x8b pdb Structure of human Wee1A kinase: kinase domain complexed with inhibitor PD0407824 x-ray 1.81 A p30291 646 279..580 +1xba pdb Crystal structure of apo syk tyrosine kinase domain x-ray 2 A p43405 635 375..627 +1xbb pdb Crystal structure of the syk tyrosine kinase domain with Gleevec x-ray 1.57 A p43405 635 375..627 +1xbc pdb Crystal structure of the syk tyrosine kinase domain with Staurosporin x-ray 2 A p43405 635 375..627 +1xh4 pdb Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants x-ray 2.45 A p00517 351 32..339 +1xh5 pdb Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants x-ray 2.05 A p00517 351 32..339 +1xh6 pdb Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants x-ray 1.9 A p00517 351 32..339 +1xh7 pdb Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants x-ray 2.47 A p00517 351 32..339 +1xh8 pdb Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants x-ray 1.6 A p00517 351 32..339 +1xh9 pdb Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants x-ray 1.64 A p00517 351 32..339 +1xha pdb Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants x-ray 2.46 A p00517 351 32..339 +1xjd pdb Crystal Structure of PKC-theta complexed with Staurosporine at 2A resolution x-ray 2 A q04759 706 377..683 +1xkk pdb EGFR kinase domain complexed with a quinazoline inhibitor- GW572016 x-ray 2.4 A p00533 1210 708..1003 +1xo2 pdb Crystal structure of a human cyclin-dependent kinase 6 complex with a flavonol inhibitor, fisetin x-ray 2.9 B q00534 326 9..303 +1xqz pdb Crystal Structure of hPim-1 kinase at 2.1 A resolution x-ray 2.1 A p11309 313 36..296 +1xr1 pdb Crystal structure of hPim-1 kinase in complex with AMP-PNP at 2.1 A Resolution x-ray 2.1 A p11309 313 36..296 +1xws pdb Crystal Structure of the human PIM1 kinase domain x-ray 1.8 A p11309 313 36..296 +1y57 pdb Structure of unphosphorylated c-Src in complex with an inhibitor x-ray 1.91 A p12931 536 259..529 +1y6a pdb Crystal structure of VEGFR2 in complex with a 2-anilino-5-aryl-oxazole inhibitor x-ray 2.1 A p35968 1356 815..1160 +1y6b pdb Crystal structure of VEGFR2 in complex with a 2-anilino-5-aryl-oxazole inhibitor x-ray 2.1 A p35968 1356 815..1160 +1y8g pdb Catalytic and ubiqutin-associated domains of MARK2/PAR-1: Inactive double mutant with selenomethionine x-ray 2.501 A;B o08679;o08679 722;722 ; 50..305;50..305 +1y8y pdb Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor x-ray 1.996 A p24941 298 1..292 +1y91 pdb Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor x-ray 2.15 A p24941 298 1..292 +1ydr pdb STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT IN COMPLEX WITH H7 PROTEIN KINASE INHIBITOR 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE x-ray 2.2 E p00517 351 32..339 +1yds pdb Structure of CAMP-dependent protein kinase, alpha-catalytic subunit in complex with H8 protein kinase inhibitor [N-(2-methylamino)ethyl]-5-isoquinolinesulfonamide x-ray 2.2 E p00517 351 32..339 +1ydt pdb STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT IN COMPLEX WITH H89 PROTEIN KINASE INHIBITOR N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE x-ray 2.3 E p00517 351 32..339 +1yhs pdb Crystal structure of Pim-1 bound to staurosporine x-ray 2.15 A p11309 313 36..296 +1yhv pdb Crystal Structure of PAK1 kinase domain with two point mutations (K299R, T423E) x-ray 1.8 A q13153 545 261..522 +1yhw pdb Crystal Structure of PAK1 kinase domain with one point mutations (K299R) x-ray 1.8 A q13153 545 261..522 +1yi3 pdb Crystal Structure of Pim-1 bound to LY294002 x-ray 2.5 A p11309 313 36..296 +1yi4 pdb Structure of Pim-1 bound to adenosine x-ray 2.4 A p11309 313 36..296 +1yi6 pdb C-term tail segment of human tyrosine kinase (258-533) x-ray 2 A;B p12931;p12931 536;536 ; 259..529;259..529 +1ykr pdb Crystal structure of cdk2 with an aminoimidazo pyridine inhibitor x-ray 1.8 A p24941 298 1..292 +1ym7 pdb G Protein-Coupled Receptor Kinase 2 (GRK2) x-ray 4.5 A;B;C;D p21146;p21146;p21146;p21146 689;689;689;689 ;;; 187..532;187..532;187..532;187..532 +1yoj pdb Crystal structure of Src kinase domain x-ray 1.95 A;B p12931;p12931 536;536 ; 259..529;259..529 +1yol pdb Crystal structure of Src kinase domain in complex with CGP77675 x-ray 2.3 A;B p12931;p12931 536;536 ; 259..529;259..529 +1yom pdb Crystal structure of Src kinase domain in complex with Purvalanol A x-ray 2.9 A;B p12931;p12931 536;536 ; 259..529;259..529 +1yqj pdb Crystal Structure of p38 Alpha in Complex with a Selective Pyridazine Inhibitor x-ray 2 A q16539 360 9..349 +1yrp pdb Catalytic domain of human ZIP kinase phosphorylated at Thr265 x-ray 3.1 A;B o43293;o43293 454;454 ; 6..313;6..313 +1yvj pdb Crystal structure of the Jak3 kinase domain in complex with a staurosporine analogue x-ray 2.55 A p52333 1124 508..788,820..1097 +1yw2 pdb Mutated Mus Musculus P38 Kinase (mP38) x-ray 2.01 A p47811 360 9..349 +1ywn pdb Vegfr2 in complex with a novel 4-amino-furo[2,3-d]pyrimidine x-ray 1.71 A p35968 1356 815..1160 +1ywr pdb Crystal Structure Analysis of inactive P38 kinase domain in complex with a Monocyclic Pyrazolone Inhibitor x-ray 1.95 A p47811 360 9..349 +1ywv pdb Crystal Structures of Proto-Oncogene Kinase Pim1: a Target of Aberrant Somatic Hypermutations in Diffuse Large Cell Lymphoma x-ray 2 A p11309 313 36..296 +1yxs pdb Crystal Structure of Kinase Pim1 with P123M mutation x-ray 2.2 A p11309 313 36..296 +1yxt pdb Crystal Structure of Kinase Pim1 in complex with AMPPNP x-ray 2 A p11309 313 36..296 +1yxu pdb Crystal Structure of Kinase Pim1 in Complex with AMP x-ray 2.24 A;B;C;D p11309;p11309;p11309;p11309 313;313;313;313 ;;; 36..296;36..296;36..296;36..296 +1yxv pdb Crystal Structure of Kinase Pim1 in complex with 3,4-Dihydroxy-1-methylquinolin-2(1H)-one x-ray 2 A p11309 313 36..296 +1yxx pdb Crystal Structure of Kinase Pim1 in complex with (3E)-3-[(4-HYDROXYPHENYL)IMINO]-1H-INDOL-2(3H)-ONE x-ray 2 A p11309 313 36..296 +1z57 pdb Crystal structure of human CLK1 in complex with 10Z-Hymenialdisine x-ray 1.7 A p49759 484 150..478 +1z5m pdb Crystal Structure Of N1-[3-[[5-bromo-2-[[3-[(1-pyrrolidinylcarbonyl)amino]phenyl]amino]-4-pyrimidinyl]amino]propyl]-2,2-dimethylpropanediamide Complexed with Human PDK1 x-ray 2.17 A o15530 556 79..400 +1z9x pdb Human DRP-1 kinase, W305S S308A D40 mutant, crystal form with 3 monomers in the asymmetric unit x-ray 3.93 A;B;C q9uik4;q9uik4;q9uik4 370;370;370 ;; 13..302;13..302;13..302 +1zao pdb Crystal Structure of A.fulgidus Rio2 Kinase Complexed With ATP and Manganese Ions x-ray 1.84 A o30245 282 94..277 +1zar pdb Crystal Structure of A.fulgidus Rio2 Kinase Complexed With ADP and Manganese Ions x-ray 1.75 A o30245 282 94..277 +1zlt pdb Crystal Structure of Chk1 Complexed with a Hymenaldisine Analog x-ray 1.74 A o14757 476 6..317 +1zmu pdb Catalytic and ubiqutin-associated domains of MARK2/PAR-1: Wild type x-ray 2.9 A;B o08679;o08679 722;722 ; 50..305;50..305 +1zmv pdb Catalytic and ubiqutin-associated domains of MARK2/PAR-1: K82R mutant x-ray 3.105 A;B o08679;o08679 722;722 ; 50..305;50..305 +1zmw pdb Catalytic and ubiqutin-associated domains of MARK2/PAR-1: T208A/S212A inactive double mutant x-ray 2.802 A;B o08679;o08679 722;722 ; 50..305;50..305 +1zoe pdb Crystal structure of protein kinase CK2 in complex with TBB-derivatives inhibitors x-ray 1.77 A p28523 332 11..323 +1zog pdb Crystal structure of protein kinase CK2 in complex with TBB-derivatives x-ray 2.3 A p28523 332 11..323 +1zoh pdb Crystal structure of protein kinase CK2 in complex with TBB-derivatives inhibitors x-ray 1.81 A p28523 332 11..323 +1zp9 pdb Crystal Structure of full-legnth A.fulgidus Rio1 Serine Kinase bound to ATP and Mn2+ ions. x-ray 2 A;B;C;D o28471;o28471;o28471;o28471 258;258;258;258 ;;; 52..240;52..240;52..240;52..240 +1zrz pdb Crystal Structure of the Catalytic Domain of Atypical Protein Kinase C-iota x-ray 3 A p41743 596 252..578 +1ztf pdb Crystal Structure of A.fulgidus Rio1 serine protein kinase x-ray 1.99 A o28471 258 52..240 +1zth pdb Crystal Structure of A.fulgidus Rio1 serine protein kinase bound to ADP and Manganese ion x-ray 1.89 A;B;C;D o28471;o28471;o28471;o28471 258;258;258;258 ;;; 52..240;52..240;52..240;52..240 +1zws pdb Crystal structure of the catalytic domain of human DRP-1 kinase x-ray 2.9 A;B;C;D;E;F;G;H q9uik4;q9uik4;q9uik4;q9uik4;q9uik4;q9uik4;q9uik4;q9uik4 370;370;370;370;370;370;370;370 ;;;;;;; 13..302;13..302;13..302;13..302;13..302;13..302;13..302;13..302 +1zxe pdb Crystal Structure of eIF2alpha Protein Kinase GCN2: D835N Inactivating Mutant in Apo Form x-ray 2.6 A;B;C;D;E;F p15442;p15442;p15442;p15442;p15442;p15442 1659;1659;1659;1659;1659;1659 ;;;;; 299..529,588..1019;299..529,588..1019;299..529,588..1019;299..529,588..1019;299..529,588..1019;299..529,588..1019 +1zy4 pdb Crystal Structure of eIF2alpha Protein Kinase GCN2: R794G Hyperactivating Mutant in Apo Form. x-ray 1.95 A;B p15442;p15442 1659;1659 ; 299..529,588..1019;299..529,588..1019 +1zy5 pdb Crystal Structure of eIF2alpha Protein Kinase GCN2: R794G Hyperactivating Mutant Complexed with AMPPNP. x-ray 2 A;B p15442;p15442 1659;1659 ; 299..529,588..1019;299..529,588..1019 +1zyc pdb Crystal Structure of eIF2alpha Protein Kinase GCN2: Wild-Type in Apo Form. x-ray 3 A;B;C;D p15442;p15442;p15442;p15442 1659;1659;1659;1659 ;;; 299..529,588..1019;299..529,588..1019;299..529,588..1019;299..529,588..1019 +1zyd pdb Crystal Structure of eIF2alpha Protein Kinase GCN2: Wild-Type Complexed with ATP. x-ray 2.75 A;B p15442;p15442 1659;1659 ; 299..529,588..1019;299..529,588..1019 +1zyj pdb Human P38 MAP Kinase in Complex with Inhibitor 1a x-ray 2 A q16539 360 9..349 +1zyl pdb Crystal Structure of Hypothetical Protein YihE from Escherichia coli x-ray 2.8 A p0c0k3 328 6..327 +1zys pdb Co-crystal structure of Checkpoint Kinase Chk1 with a pyrrolo-pyridine inhibitor x-ray 1.7 A +1zz2 pdb Two Classes of p38alpha MAP Kinase Inhibitors Having a Common Diphenylether Core but Exhibiting Divergent Binding Modes x-ray 2 A q16539 360 9..349 +1zzl pdb Crystal structure of P38 with triazolopyridine x-ray 2 A q16539 360 9..349 +2a0c pdb Human CDK2 in complex with olomoucine II, a novel 2,6,9-trisubstituted purine cyclin-dependent kinase inhibitor x-ray 1.95 X p24941 298 1..292 +2a19 pdb PKR kinase domain- eIF2alpha- AMP-PNP complex. x-ray 2.5 B;C p19525;p19525 551;551 ; 259..536;259..536 +2a1a pdb PKR kinase domain-eIF2alpha Complex x-ray 2.8 B p19525 551 259..536 +2a27 pdb Human DRP-1 kinase, W305S S308A D40 mutant, crystal form with 8 monomers in the asymmetric unit x-ray 3 A;B;C;D;E;F;G;H q9uik4;q9uik4;q9uik4;q9uik4;q9uik4;q9uik4;q9uik4;q9uik4 370;370;370;370;370;370;370;370 ;;;;;;; 13..302;13..302;13..302;13..302;13..302;13..302;13..302;13..302 +2a2a pdb High-resolution crystallographic analysis of the autoinhibited conformation of a human death-associated protein kinase x-ray 1.47 A;B;C;D q9uik4;q9uik4;q9uik4;q9uik4 370;370;370;370 ;;; 13..302;13..302;13..302;13..302 +2a4l pdb Human cyclin-dependent kinase 2 in complex with roscovitine x-ray 2.4 A p24941 298 1..292 +2a4z pdb Crystal Structure of human PI3Kgamma complexed with AS604850 x-ray 2.9 A p48736 1102 728..1089 +2a5u pdb Crystal Structure of human PI3Kgamma complexed with AS605240 x-ray 2.7 A p48736 1102 728..1089 +2ac3 pdb Structure of human Mnk2 Kinase Domain x-ray 2.1 A q9hbh9 465 87..395 +2ac5 pdb Structure of human Mnk2 Kinase Domain mutant D228G x-ray 3.2 A q9hbh9 465 87..395 +2acx pdb Crystal Structure of G protein coupled receptor kinase 6 bound to AMPPNP x-ray 2.6 A;B p43250;p43250 576;576 ; 184..526;184..526 +2auh pdb Crystal structure of the Grb14 BPS region in complex with the insulin receptor tyrosine kinase x-ray 3.2 A p06213 1382 996..1290 +2ayp pdb Crystal Structure of CHK1 with an Indol Inhibitor x-ray 2.9 A o14757 476 6..317 +2b0q pdb "Crystal Structure Of 3',5""-Aminoglycoside Phosphotransferase Type IIIa ADP Neomycin B Complex" x-ray 2.7 A p0a3y5 264 3..264 +2b1p pdb inhibitor complex of JNK3 x-ray 1.9 A p53779 464 52..396 +2b4s pdb Crystal structure of a complex between PTP1B and the insulin receptor tyrosine kinase x-ray 2.3 B;D p06213;p06213 1382;1382 ; 996..1290;996..1290 +2b52 pdb Human cyclin dependent kinase 2 (CDK2) complexed with DPH-042562 x-ray 1.88 A p24941 298 1..292 +2b53 pdb Human cyclin dependent kinase 2 (CDK2) complexed with DIN-234325 x-ray 2 A p24941 298 1..292 +2b54 pdb Human cyclin dependent kinase 2 (CKD2)complexed with DIN-232305 x-ray 1.85 A p24941 298 1..292 +2b55 pdb Human cyclin dependent kinase 2 (cdk2) complexed with indenopyraxole DIN-101312 x-ray 1.85 A p24941 298 1..292 +2b7a pdb The structural basis of Janus Kinase 2 inhibition by a potent and specific pan-Janus kinase inhibitor x-ray 2 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +2b9f pdb Crystal structure of non-phosphorylated Fus3 x-ray 1.8 A p16892 353 6..318 +2b9h pdb Crystal structure of Fus3 with a docking motif from Ste7 x-ray 1.55 A +2b9i pdb Crystal structure of Fus3 with a docking motif from Msg5 x-ray 2.5 A +2b9j pdb Crystal structure of Fus3 with a docking motif from Far1 x-ray 2.3 A +2baj pdb p38alpha bound to pyrazolourea x-ray 2.25 A q16539 360 9..349 +2bak pdb p38alpha MAP kinase bound to MPAQ x-ray 2.2 A q16539 360 9..349 +2bal pdb p38alpha MAP kinase bound to pyrazoloamine x-ray 2.1 A q16539 360 9..349 +2baq pdb p38alpha bound to Ro3201195 x-ray 2.8 A q16539 360 9..349 +2bcj pdb Crystal Structure of G Protein-Coupled Receptor Kinase 2 in Complex with Galpha-q and Gbetagamma Subunits x-ray 3.061 A p21146 689 187..532 +2bdf pdb Src kinase in complex with inhibitor AP23451 x-ray 2.1 A;B p12931;p12931 536;536 ; 259..529;259..529 +2bdj pdb Src kinase in complex with inhibitor AP23464 x-ray 2.5 A p12931 536 259..529 +2bdw pdb Crystal Structure of the Auto-Inhibited Kinase Domain of Calcium/Calmodulin Activated Kinase II x-ray 1.8 A;B o62305;o62305 720;720 ; 9..270;9..270 +2bfx pdb Mechanism of Aurora-B activation by INCENP and inhibition by Hesperadin. x-ray 1.8 A;B q6de08;q6de08 361;361 ; 71..354;71..354 +2bfy pdb Complex of Aurora-B with INCENP and Hesperadin. x-ray 1.8 A;B q6de08;q6de08 361;361 ; 71..354;71..354 +2bhe pdb HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX WITH THE INHIBITOR 5-BROMO-INDIRUBINE x-ray 1.9 A p24941 298 1..292 +2bhh pdb HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX WITH THE INHIBITOR 4-HYDROXYPIPERINDINESULFONYL-INDIRUBINE x-ray 2.6 A p24941 298 1..292 +2bik pdb Human Pim1 phosphorylated on Ser261 x-ray 1.8 B p11309 313 36..296 +2bil pdb The human protein kinase Pim1 in complex with its consensus peptide Pimtide x-ray 2.55 B +2biy pdb Structure of PDK1-S241A mutant kinase domain x-ray 1.95 A o15530 556 79..400 +2bkk pdb Crystal structure of Aminoglycoside Phosphotransferase APH(3')-IIIa in complex with the inhibitor AR_3a x-ray 2.15 A;C ; ; ; ; +2bkz pdb STRUCTURE OF CDK2-CYCLIN A WITH PHA-404611 x-ray 2.6 A;C p24941;p24941 298;298 ; 1..292;1..292 +2bmc pdb Aurora-2 T287D T288D complexed with PHA-680632 x-ray 2.6 A;B;C;D;E;F o14965;o14965;o14965;o14965;o14965;o14965 403;403;403;403;403;403 ;;;;; 120..386;120..386;120..386;120..386;120..386;120..386 +2bpm pdb STRUCTURE OF CDK2-CYCLIN A WITH PHA-630529 x-ray 2.4 A;C p24941;p24941 298;298 ; 1..292;1..292 +2br1 pdb Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity x-ray 2 A o14757 476 6..317 +2brb pdb Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity x-ray 2.1 A o14757 476 6..317 +2brg pdb Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity x-ray 2.1 A o14757 476 6..317 +2brh pdb Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity x-ray 2.1 A o14757 476 6..317 +2brm pdb Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity x-ray 2.2 A o14757 476 6..317 +2brn pdb Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity x-ray 2.8 A o14757 476 6..317 +2bro pdb Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity x-ray 2.2 A o14757 476 6..317 +2btr pdb STRUCTURE OF CDK2 COMPLEXED WITH PNU-198873 x-ray 1.85 A p24941 298 1..292 +2bts pdb STRUCTURE OF CDK2 COMPLEXED WITH PNU-230032 x-ray 1.99 A p24941 298 1..292 +2buj pdb Crystal structure of the human Serine-threonine Kinase 16 in complex with staurosporine x-ray 2.6 A;B o75716;o75716 305;305 ; 12..288;12..288 +2bva pdb Crystal structure of the human P21-activated kinase 4 x-ray 2.3 A;B o96013;o96013 591;591 ; 323..578;323..578 +2bzh pdb CRYSTAL STRUCTURE OF THE HUMAN PIM1 IN COMPLEX WITH A RUTHENIUM ORGANOMETALLIC LIGAND RU1 x-ray 1.9 B p11309 313 36..296 +2bzi pdb CRYSTAL STRUCTURE OF THE HUMAN PIM1 IN COMPLEX WITH A RUTHENIUM ORGANOMETALLIC LIGAND RU2 x-ray 1.9 B p11309 313 36..296 +2bzj pdb CRYSTAL STRUCTURE OF THE HUMAN PIM1 IN COMPLEX WITH A RUTHENIUM ORGANOMETALLIC LIGAND RU3 x-ray 2.05 A p11309 313 36..296 +2bzk pdb CRYSTAL STRUCTURE OF THE HUMAN PIM1 IN COMPLEX WITH AMPPNP AND PIMTIDE x-ray 2.45 B +2c0i pdb Src family kinase Hck with bound inhibitor A-420983 x-ray 2.3 A;B p08631;p08631 526;526 ; 249..518;249..518 +2c0o pdb Src family kinase Hck with bound inhibitor A-770041 x-ray 2.85 A;B p08631;p08631 526;526 ; 249..518;249..518 +2c0t pdb Src family kinase Hck with bound inhibitor A-641359 x-ray 2.15 A;B p08631;p08631 526;526 ; 249..518;249..518 +2c1a pdb Structure of cAMP-dependent protein kinase complexed with Isoquinoline-5-sulfonic acid (2-(2-(4-chlorobenzyloxy)ethylamino) ethyl)amide x-ray 1.95 A p00517 351 32..339 +2c1b pdb Structure of cAMP-dependent protein kinase complexed with (4R,2S)-5'-(4-(4-Chlorobenzyloxy)pyrrolidin-2-ylmethanesulfonyl)isoquinoline x-ray 2 A p00517 351 32..339 +2c30 pdb Crystal Structure Of The Human P21-Activated Kinase 6 x-ray 1.6 A q9nqu5 681 412..667 +2c3i pdb CRYSTAL STRUCTURE OF HUMAN PIM1 IN COMPLEX WITH IMIDAZOPYRIDAZIN I x-ray 1.9 B +2c3j pdb Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification x-ray 2.1 A o14757 476 6..317 +2c3k pdb Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification x-ray 2.6 A o14757 476 6..317 +2c3l pdb Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification x-ray 2.35 A o14757 476 6..317 +2c47 pdb Structure of casein kinase 1 gamma 2 x-ray 2.4 A;B;C;D p78368;p78368;p78368;p78368 415;415;415;415 ;;; 42..329;42..329;42..329;42..329 +2c4g pdb STRUCTURE OF CDK2-CYCLIN A WITH PHA-533514 x-ray 2.7 A;C p24941;p24941 298;298 ; 1..292;1..292 +2c5n pdb Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design x-ray 2.1 A;C p24941;p24941 298;298 ; 1..292;1..292 +2c5o pdb Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design x-ray 2.1 A;C p24941;p24941 298;298 ; 1..292;1..292 +2c5v pdb Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design x-ray 2.9 A;C ; ; ; ; +2c5x pdb Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design x-ray 2.9 A;C p24941;p24941 298;298 ; 1..292;1..292 +2c5y pdb DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN x-ray 2.25 A p24941 298 1..292 +2c68 pdb Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor x-ray 1.95 A p24941 298 1..292 +2c69 pdb Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor x-ray 2.1 A p24941 298 1..292 +2c6d pdb Aurora A kinase activated mutant (T287D) in complex with ADPNP x-ray 2.2 A o14965 403 120..386 +2c6e pdb Aurora A kinase activated mutant (T287D) in complex with a 5- aminopyrimidinyl quinazoline inhibitor x-ray 2.1 A;B o14965;o14965 403;403 ; 120..386;120..386 +2c6i pdb Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor x-ray 1.8 A p24941 298 1..292 +2c6k pdb Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor x-ray 1.9 A p24941 298 1..292 +2c6l pdb Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor x-ray 2.3 A p24941 298 1..292 +2c6m pdb Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor x-ray 1.9 A p24941 298 1..292 +2c6o pdb Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor x-ray 2.1 A p24941 298 1..292 +2c6t pdb Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor x-ray 2.61 A;C p24941;p24941 298;298 ; 1..292;1..292 +2cch pdb The crystal structure of CDK2 cyclin A in complex with a substrate peptide derived from CDC modified with a gamma-linked ATP analogue x-ray 1.7 A;C p24941;p24941 298;298 ; 1..292;1..292 +2cci pdb Crystal structure of phospho-CDK2 Cyclin A in complex with a peptide containing both the substrate and recruitment sites of CDC6 x-ray 2.7 A;C p24941;p24941 298;298 ; 1..292;1..292 +2cdz pdb CRYSTAL STRUCTURE OF THE HUMAN P21-ACTIVATED KINASE 4 IN COMPLEX WITH CGP74514A x-ray 2.3 A o96013 591 323..578 +2cgu pdb Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening x-ray 2.5 A o14757 476 6..317 +2cgv pdb Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening x-ray 2.6 A o14757 476 6..317 +2cgw pdb Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening x-ray 2.2 A o14757 476 6..317 +2cgx pdb Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening x-ray 2.2 A o14757 476 6..317 +2chl pdb Structure of casein kinase 1 gamma 3 x-ray 1.95 A q9y6m4 447 39..325 +2chw pdb A pharmacological map of the PI3-K family defines a role for p110 alpha in signaling: The structure of complex of phosphoinositide 3- kinase gamma with inhibitor PIK-39 x-ray 2.6 A p48736 1102 728..1089 +2chx pdb A pharmacological map of the PI3-K family defines a role for p110alpha in signaling: The structure of complex of phosphoinositide 3-kinase gamma with inhibitor PIK-90 x-ray 2.5 A p48736 1102 728..1089 +2chz pdb A pharmacological map of the PI3-K family defines a role for p110alpha in signaling: The structure of complex of phosphoinositide 3-kinase gamma with inhibitor PIK-93 x-ray 2.6 A p48736 1102 728..1089 +2cjm pdb Mechanism of CDK inhibition by active site phosphorylation: CDK2 Y15p T160p in complex with cyclin A structure x-ray 2.3 A;C p24941;p24941 298;298 ; 1..292;1..292 +2cke pdb Human death-associated DRP-1 kinase in complex with inhibitor x-ray 2.8 A;B;C;D q9uik4;q9uik4;q9uik4;q9uik4 370;370;370;370 ;;; 13..302;13..302;13..302;13..302 +2cko pdb Crystal structure of Human Choline Kinase alpha 2 x-ray 2.15 A;B p35790;p35790 457;457 ; 82..455;82..455 +2ckp pdb Crystal structure of Human Choline Kinase alpha-2 in complex with ADP x-ray 3.1 A;B p35790;p35790 457;457 ; 82..455;82..455 +2ckq pdb Crystal structure of Human Choline Kinase alpha 2 in complex with Phosphocholine x-ray 2.4 A;B p35790;p35790 457;457 ; 82..455;82..455 +2clq pdb Structure of mitogen-activated protein kinase kinase kinase 5 x-ray 2.3 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +2clx pdb 4-Arylazo-3,5-diamino-1H-pyrazole CDK Inhibitors: SAR Study, Crystal Structure in Complex with CDK2, Selectivity, and Cellular Effects x-ray 1.8 A p24941 298 1..292 +2cmw pdb Structure of Human Casein kinase 1 gamma-1 in complex with 2-(2- Hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine x-ray 1.75 A q9hcp0 422 40..328 +2cn5 pdb Crystal structure of human Chk2 in complex with ADP x-ray 2.25 A o96017 543 213..500 +2cn8 pdb Crystal structure of human Chk2 in complex with debromohymenialdisine x-ray 2.7 A o96017 543 213..500 +2cpk pdb CRYSTAL STRUCTURE OF THE CATALYTIC SUBUNIT OF CYCLIC ADENOSINE MONOPHOSPHATE-DEPENDENT PROTEIN KINASE x-ray 2.7 E p05132 351 28..339 +2csn pdb BINARY COMPLEX OF CASEIN KINASE-1 WITH CKI7 x-ray 2.5 A p40233 446 8..296 +2dq7 pdb Crystal Structure of Fyn kinase domain complexed with staurosporine x-ray 2.8 X p06241 537 258..529 +2ds1 pdb Human cyclin dependent kinase 2 complexed with the CDK4 inhibitor x-ray 2 A p24941 298 1..292 +2duv pdb Structure of CDK2 with a 3-hydroxychromones x-ray 2.2 A p24941 298 1..292 +2dwb pdb Aurora-A kinase complexed with AMPPNP x-ray 2.5 A o14965 403 120..386 +2dyl pdb Crystal structure of human mitogen-activated protein kinase kinase 7 activated mutant (S287D, T291D) x-ray 2.45 A o14733 419 113..384 +2e2b pdb Crystal structure of the c-Abl kinase domain in complex with INNO-406 x-ray 2.2 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +2e9n pdb Structure of h-CHK1 complexed with A767085 x-ray 2.5 A o14757 476 6..317 +2e9o pdb Structure of h-CHK1 complexed with AA582939 x-ray 2.1 A o14757 476 6..317 +2e9p pdb Structure of h-CHK1 complexed with A771129 x-ray 2.6 A o14757 476 6..317 +2e9u pdb Structure of h-CHK1 complexed with A780125 x-ray 2 A o14757 476 6..317 +2e9v pdb Structure of h-CHK1 complexed with A859017 x-ray 2 A;B o14757;o14757 476;476 ; 6..317;6..317 +2eb2 pdb Crystal structure of mutated EGFR kinase domain (G719S) x-ray 2.5 A p00533 1210 708..1003 +2eb3 pdb Crystal structure of mutated EGFR kinase domain (L858R) in complex with AMPPNP x-ray 2.84 A p00533 1210 708..1003 +2erk pdb PHOSPHORYLATED MAP KINASE ERK2 x-ray 2.4 A p63086 358 17..320 +2erz pdb Crystal Structure of c-AMP Dependent Kinase (PKA) bound to hydroxyfasudil x-ray 2.2 E p05132 351 28..339 +2esm pdb Crystal Structure of ROCK 1 bound to fasudil x-ray 3.2 A;B q13464;q13464 1354;1354 ; 73..413;73..413 +2etk pdb Crystal Structure of ROCK 1 bound to hydroxyfasudil x-ray 2.96 A;B q13464;q13464 1354;1354 ; 73..413;73..413 +2etm pdb Crystal Structure of Focal Adhesion Kinase Domain Complexed with 7H-Pyrrolo [2,3-d] pyrimidine Derivative x-ray 2.3 A;B q05397;q05397 1052;1052 ; 409..693;409..693 +2etr pdb Crystal Structure of ROCK I bound to Y-27632 x-ray 2.6 A;B q13464;q13464 1354;1354 ; 73..413;73..413 +2eu9 pdb Crystal Structure of CLK3 x-ray 1.53 A p49761 490 145..479 +2euf pdb X-ray structure of human CDK6-Vcyclin in complex with the inhibitor PD0332991 x-ray 3 B q00534 326 9..303 +2eva pdb Structural Basis for the Interaction of TAK1 Kinase with its Activating Protein TAB1 x-ray 2 A o43318 606 14..292 +2ewa pdb Dual binding mode of pyridinylimidazole to MAP kinase p38 x-ray 2.1 A p47811 360 9..349 +2exc pdb Inhibitor complex of JNK3 x-ray 2.75 X p53779 464 52..396 +2exe pdb Crystal structure of the phosphorylated CLK3 x-ray 2.35 A p49761 490 145..479 +2exm pdb Human CDK2 in complex with isopentenyladenine x-ray 1.8 A p24941 298 1..292 +2f2c pdb X-ray structure of human CDK6-Vcyclinwith the inhibitor aminopurvalanol x-ray 2.8 B q00534 326 9..303 +2f2u pdb crystal structure of the Rho-kinase kinase domain x-ray 2.4 A;B q28021;q28021 1388;1388 ; 89..412;89..412 +2f49 pdb Crystal structure of Fus3 in complex with a Ste5 peptide x-ray 1.9 A;B ; ; ; ; +2f4j pdb Structure of the Kinase Domain of an Imatinib-Resistant Abl Mutant in Complex with the Aurora Kinase Inhibitor VX-680 x-ray 1.91 A p00519 1130 231..498 +2f57 pdb Crystal Structure Of The Human P21-Activated Kinase 5 x-ray 1.8 A;B q9p286;q9p286 719;719 ; 453..702;453..702 +2f7e pdb PKA complexed with (S)-2-(1H-Indol-3-yl)-1-(5-isoquinolin-6-yl-pyridin-3-yloxymethyl-etylamine x-ray 2 E p00517 351 32..339 +2f7x pdb Protein Kinase A bound to (S)-2-(1H-Indol-3-yl)-1-[5-((E)-2-pyridin-4-yl-vinyl)-pyridin-3-yloxymethyl]-ethylamine x-ray 1.9 E p00517 351 32..339 +2f7z pdb Protein Kinase A bound to (R)-1-(1H-Indol-3-ylmethyl)-2-(2-pyridin-4-yl-[1,7]naphtyridin-5-yloxy)-ehylamine x-ray 3 E p00517 351 32..339 +2f9g pdb Crystal structure of Fus3 phosphorylated on Tyr182 x-ray 2.1 A p16892 353 6..318 +2fa2 pdb Crystal structure of Fus3 without a peptide from Ste5 x-ray 2.85 A;B p16892;p16892 353;353 ; 6..318;6..318 +2fb8 pdb Structure of the B-Raf kinase domain bound to SB-590885 x-ray 2.9 A;B p15056;p15056 766;766 ; 449..717;449..717 +2fgi pdb CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF FGF RECEPTOR 1 IN COMPLEX WITH INHIBITOR PD173074 x-ray 2.5 A;B p11362;p11362 822;822 ; 468..754;468..754 +2fh9 pdb Structure and dimerization of the kinase domain from yeast Snf1 x-ray 2.8 A p06782 633 52..307 +2fo0 pdb Organization of the SH3-SH2 Unit in Active and Inactive Forms of the c-Abl Tyrosine Kinase x-ray 2.27 A p00519 1130 231..498 +2fsl pdb mitogen activated protein kinase p38alpha (D176A+F327S) activating mutant form-A x-ray 1.7 X q16539 360 9..349 +2fsm pdb mitogen activated protein kinase p38alpha (D176A+F327S) activating mutant form-B x-ray 1.86 X q16539 360 9..349 +2fso pdb mitogen activated protein kinase p38alpha (D176A) activating mutant x-ray 1.83 X q16539 360 9..349 +2fst pdb mitogen activated protein kinase p38alpha (D176A+F327L) activating mutant x-ray 1.45 X q16539 360 9..349 +2fum pdb Catalytic domain of protein kinase PknB from Mycobacterium tuberculosis in complex with mitoxantrone x-ray 2.89 A;B;C;D p9wi81;p9wi81;p9wi81;p9wi81 626;626;626;626 ;;; 8..275;8..275;8..275;8..275 +2fvd pdb Cyclin Dependent Kinase 2 (CDK2) with diaminopyrimidine inhibitor x-ray 1.85 A p24941 298 1..292 +2fys pdb Crystal structure of Erk2 complex with KIM peptide derived from MKP3 x-ray 2.5 A;B p63086;p63086 358;358 ; 17..320;17..320 +2g01 pdb Pyrazoloquinolones as Novel, Selective JNK1 inhibitors x-ray 3.5 A;B p45983;p45983 427;427 ; 12..357;12..357 +2g15 pdb Structural Characterization of autoinhibited c-Met kinase x-ray 2.15 A p08581 1390 1079..1341 +2g1t pdb A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain x-ray 1.8 A;B;C;D ;;; ;;; ;;; ;;; +2g2f pdb A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain x-ray 2.7 A;B ; ; ; ; +2g2h pdb A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain x-ray 2 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +2g2i pdb A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain x-ray 3.12 A;B ; ; ; ; +2g9x pdb Structure of Thr 160 phosphorylated CDK2/cyclin A in complex with the inhibitor NU6271 x-ray 2.5 A;C p24941;p24941 298;298 ; 1..292;1..292 +2gcd pdb TAO2 kinase domain-staurosporine structure x-ray 2.55 A;B q9jls3;q9jls3 1235;1235 ; 28..282;28..282 +2gdo pdb 4-(Aminoalkylamino)-3-Benzimidazole-Quinolinones As Potent CHK1 Inhibitors x-ray 3 A o14757 476 6..317 +2gfc pdb cAMP-dependent protein kinase PKA catalytic subunit with PKI-5-24 x-ray 1.87 A p00517 351 32..339 +2gfs pdb P38 Kinase Crystal Structure in complex with RO3201195 x-ray 1.752 A q16539 360 9..349 +2ghg pdb h-CHK1 complexed with A431994 x-ray 3.5 A o14757 476 6..317 +2ghl pdb Mutant Mus Musculus P38 Kinase Domain in Complex with Inhibitor PG-874743 x-ray 2.099 A p47811 360 9..349 +2ghm pdb Mutated MAP kinase P38 (Mus Musculus) in complex with Inhbitor PG-895449 x-ray 2.35 A p47811 360 9..349 +2gmx pdb Selective Aminopyridine-Based C-Jun N-terminal Kinase inhibitors with cellular activity x-ray 3.5 A;B p45983;p45983 427;427 ; 12..357;12..357 +2gnf pdb Protein kinase A fivefold mutant model of Rho-kinase with Y-27632 x-ray 2.28 A p00517 351 32..339 +2gng pdb Protein kinase A fivefold mutant model of Rho-kinase x-ray 1.87 A p00517 351 32..339 +2gnh pdb PKA five fold mutant model of Rho-kinase with H1152P x-ray 2.05 A p00517 351 32..339 +2gni pdb PKA fivefold mutant model of Rho-kinase with inhibitor Fasudil (HA1077) x-ray 2.27 A p00517 351 32..339 +2gnj pdb PKA three fold mutant model of Rho-kinase with Y-27632 x-ray 2.28 A p00517 351 32..339 +2gnl pdb PKA threefold mutant model of Rho-kinase with inhibitor H-1152P x-ray 2.6 A p00517 351 32..339 +2gph pdb Docking motif interactions in the MAP kinase ERK2 x-ray 1.9 A p63086 358 17..320 +2gqg pdb X-ray Crystal Structure of Dasatinib (BMS-354825) Bound to Activated ABL Kinase Domain x-ray 2.4 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +2gs2 pdb Crystal Structure of the active EGFR kinase domain x-ray 2.8 A p00533 1210 708..1003 +2gs6 pdb Crystal Structure of the active EGFR kinase domain in complex with an ATP analog-peptide conjugate x-ray 2.6 A +2gs7 pdb Crystal Structure of the inactive EGFR kinase domain in complex with AMP-PNP x-ray 2.6 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +2gsf pdb The Human Epha3 Receptor Tyrosine Kinase and Juxtamembrane Region x-ray 1.77 A p29320 983 614..915 +2gtm pdb Mutated Mouse P38 MAP Kinase Domain in complex with Inhibitor PG-892579 x-ray 1.9 A p47811 360 9..349 +2gtn pdb Mutated MAP kinase P38 (Mus Musculus) in complex with Inhbitor PG-951717 x-ray 1.8 A p47811 360 9..349 +2gu8 pdb Discovery of 2-Pyrimidyl-5-Amidothiophenes as Novel and Potent Inhibitors for AKT: Synthesis and SAR Studies x-ray 2.2 A +2h34 pdb Apoenzyme crystal structure of the tuberculosis serine/threonine kinase, PknE x-ray 2.8 A;B p9wi77;p9wi77 566;566 ; 13..326;13..326 +2h6d pdb Protein Kinase Domain of the Human 5'-AMP-activated protein kinase catalytic subunit alpha-2 (AMPK alpha-2 chain) x-ray 1.85 A p54646 552 13..269 +2h8h pdb Src kinase in complex with a quinazoline inhibitor x-ray 2.2 A p12931 536 259..529 +2h96 pdb Discovery of Potent, Highly Selective, and Orally Bioavailable Pyridine Carboxamide C-jun NH2-terminal Kinase Inhibitors x-ray 3 A;B p45983;p45983 427;427 ; 12..357;12..357 +2h9v pdb Structural basis for induced-fit binding of Rho-kinase to the inhibitor Y27632 x-ray 3.1 A q28021 1388 89..412 +2hak pdb Catalytic and ubiqutin-associated domains of MARK1/PAR-1 x-ray 2.6 A;B;C;D;E;F;G;H q9p0l2;q9p0l2;q9p0l2;q9p0l2;q9p0l2;q9p0l2;q9p0l2;q9p0l2 795;795;795;795;795;795;795;795 ;;;;;;; 57..312;57..312;57..312;57..312;57..312;57..312;57..312;57..312 +2hck pdb SRC FAMILY KINASE HCK-QUERCETIN COMPLEX x-ray 3 A;B p08631;p08631 526;526 ; 249..518;249..518 +2hel pdb Crystal structure of a mutant EphA4 kinase domain (Y742A) x-ray 2.35 A q03137 986 613..907 +2hen pdb Crystal Structure of the EphB2 Receptor Kinase domain in complex with ADP x-ray 2.6 A;B;C;D p54763;p54763;p54763;p54763 986;986;986;986 ;;; 613..914;613..914;613..914;613..914 +2hiw pdb Crystal Structure of Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor x-ray 2.2 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +2hk5 pdb Hck Kinase in Complex with Lck targetted Inhibitor PG-1009247 x-ray 2 A p08631 526 249..518 +2hog pdb crystal structure of Chek1 in complex with inhibitor 20 x-ray 1.9 A o14757 476 6..317 +2hw6 pdb Crystal structure of Mnk1 catalytic domain x-ray 2.5 A;B q9bub5;q9bub5 465;465 ; 53..393;53..393 +2hw7 pdb Crystal Structure of Mnk2-D228G in complex with Staurosporine x-ray 2.71 A q9hbh9 465 87..395 +2hwo pdb Crystal structure of Src kinase domain in complex with covalent inhibitor x-ray 2.5 A;B p00523;p00523 533;533 ; 256..526;256..526 +2hwp pdb Crystal structure of Src kinase domain in complex with covalent inhibitor PD168393 x-ray 2.48 A;B p00523;p00523 533;533 ; 256..526;256..526 +2hxl pdb crystal structure of Chek1 in complex with inhibitor 1 x-ray 1.8 A o14757 476 6..317 +2hxq pdb crystal structure of Chek1 in complex with inhibitor 2 x-ray 2 A o14757 476 6..317 +2hy0 pdb crystal structure of chek1 in complex with inhibitor 22 x-ray 1.7 A o14757 476 6..317 +2hy8 pdb PAK1 complex with ST2001 x-ray 2 1 q13153 545 261..522 +2hyy pdb Human Abl kinase domain in complex with imatinib (STI571, Glivec) x-ray 2.4 A;B;C;D p00519;p00519;p00519;p00519 1130;1130;1130;1130 ;;; 231..498;231..498;231..498;231..498 +2hz0 pdb Abl kinase domain in complex with NVP-AEG082 x-ray 2.1 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +2hz4 pdb Abl kinase domain unligated and in complex with tetrahydrostaurosporine x-ray 2.8 A;B;C p00519;p00519;p00519 1130;1130;1130 ;; 231..498;231..498;231..498 +2hzi pdb Abl kinase domain in complex with PD180970 x-ray 1.7 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +2hzn pdb Abl kinase domain in complex with NVP-AFG210 x-ray 2.7 A p00520 1123 231..498 +2i0e pdb Structure of catalytic domain of human protein kinase C beta II complexed with a bisindolylmaleimide inhibitor x-ray 2.6 A;B p05771;p05771 671;671 ; 338..665;338..665 +2i0h pdb The structure of p38alpha in complex with an arylpyridazinone x-ray 2 A q16539 360 9..349 +2i0v pdb c-FMS tyrosine kinase in complex with a quinolone inhibitor x-ray 2.8 A p07333 972 551..909 +2i0y pdb cFMS tyrosine kinase (FGF KID) in complex with an arylamide inhibitor x-ray 1.9 A p07333 972 551..909 +2i1m pdb cFMS tyrosine kinase (tie2 KID) in complex with an arylamide inhibitor x-ray 1.8 A p07333 972 551..909 +2i40 pdb Cdk2/Cyclin A complexed with a thiophene carboxamide inhibitor x-ray 2.8 A;C p24941;p24941 298;298 ; 1..292;1..292 +2i7q pdb Crystal structure of Human Choline Kinase A x-ray 1.9 A p35790 457 82..455 +2ig7 pdb Crystal structure of Human Choline Kinase B x-ray 1.8 A;B q9y259;q9y259 395;395 ; 47..388;47..388 +2ijm pdb Crystal Structure of Focal Adhesion Kinase Domain with 2 molecules in the Asymmetric Unit Complexed with ADP and ATP x-ray 2.187 A;B q05397;q05397 1052;1052 ; 409..693;409..693 +2in6 pdb Wee1 kinase complex with inhibitor PD311839 x-ray 1.9 A p30291 646 279..580 +2io6 pdb Wee1 kinase complexed with inhibitor PD330961 x-ray 2.2 A p30291 646 279..580 +2itn pdb Crystal structure of EGFR kinase domain G719S mutation in complex with AMP-PNP x-ray 2.47 A p00533 1210 708..1003 +2ito pdb Crystal structure of EGFR kinase domain G719S mutation in complex with Iressa x-ray 3.25 A p00533 1210 708..1003 +2itp pdb Crystal structure of EGFR kinase domain G719S mutation in complex with AEE788 x-ray 2.74 A p00533 1210 708..1003 +2itq pdb Crystal structure of EGFR kinase domain G719S mutation in complex with AFN941 x-ray 2.68 A p00533 1210 708..1003 +2itt pdb Crystal structure of EGFR kinase domain L858R mutation in complex with AEE788 x-ray 2.73 A p00533 1210 708..1003 +2itu pdb Crystal structure of EGFR kinase domain L858R mutation in complex with AFN941 x-ray 2.8 A p00533 1210 708..1003 +2itv pdb Crystal structure of EGFR kinase domain L858R mutation in complex with AMP-PNP x-ray 2.47 A p00533 1210 708..1003 +2itw pdb Crystal structure of EGFR kinase domain in complex with AFN941 x-ray 2.88 A p00533 1210 708..1003 +2itx pdb Crystal structure of EGFR kinase domain in complex with AMP-PNP x-ray 2.98 A p00533 1210 708..1003 +2ity pdb Crystal structure of EGFR kinase domain in complex with Iressa x-ray 3.42 A p00533 1210 708..1003 +2itz pdb Crystal structure of EGFR kinase domain L858R mutation in complex with Iressa x-ray 2.8 A p00533 1210 708..1003 +2ivs pdb Crystal structure of non-phosphorylated RET tyrosine kinase domain x-ray 2 A;B p07949;p07949 1114;1114 ; 699..1005;699..1005 +2ivt pdb Crystal structure of phosphorylated RET tyrosine kinase domain x-ray 2.6 A p07949 1114 699..1005 +2ivu pdb Crystal structure of phosphorylated RET tyrosine kinase domain complexed with the inhibitor ZD6474 x-ray 2.5 A p07949 1114 699..1005 +2ivv pdb Crystal structure of phosphorylated RET tyrosine kinase domain complexed with the inhibitor PP1 x-ray 2.25 A p07949 1114 699..1005 +2iw6 pdb STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A COMPLEXED WITH A BISANILINOPYRIMIDINE INHIBITOR x-ray 2.3 A;C p24941;p24941 298;298 ; 1..292;1..292 +2iw8 pdb STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A F82H-L83V-H84D MUTANT WITH AN O6-CYCLOHEXYLMETHYLGUANINE INHIBITOR x-ray 2.3 A;C p24941;p24941 298;298 ; 1..292;1..292 +2iw9 pdb STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A COMPLEXED WITH A BISANILINOPYRIMIDINE INHIBITOR x-ray 2 A;C p24941;p24941 298;298 ; 1..292;1..292 +2iwi pdb CRYSTAL STRUCTURE OF THE HUMAN PIM2 IN COMPLEX WITH A RUTHENIUM ORGANOMETALLIC LIGAND RU1 x-ray 2.8 A;B q9p1w9;q9p1w9 311;311 ; 31..290;31..290 +2izr pdb Structure of casein kinase gamma 3 in complex with inhibitor x-ray 1.3 A q9y6m4 447 39..325 +2izs pdb Structure of casein kinase gamma 3 in complex with inhibitor x-ray 1.95 A q9y6m4 447 39..325 +2izt pdb Structure of casein kinase gamma 3 in complex with inhibitor x-ray 2 A q9y6m4 447 39..325 +2izu pdb Structure of casein kinase gamma 3 in complex with inhibitor x-ray 1.85 A q9y6m4 447 39..325 +2j0i pdb CRYSTAL STRUCTURE OF THE HUMAN P21-ACTIVATED KINASE 4 x-ray 1.6 A o96013 591 323..578 +2j0j pdb Crystal structure of a fragment of focal adhesion kinase containing the FERM and kinase domains. x-ray 2.8 A q00944 1053 409..698 +2j0k pdb Crystal structure of a fragment of focal adhesion kinase containing the FERM and kinase domains. x-ray 3 A;B q00944;q00944 1053;1053 ; 409..698;409..698 +2j0l pdb Crystal structure of a the active conformation of the kinase domain of focal adhesion kinase with a phosphorylated activation loop. x-ray 2.3 A q00944 1053 409..698 +2j0m pdb Crystal structure a two-chain complex between the FERM and kinase domains of focal adhesion kinase. x-ray 2.8 B q00944 1053 409..698 +2j2i pdb Crystal Structure of the humab PIM1 in complex with LY333531 x-ray 1.9 B p11309 313 36..296 +2j4z pdb Structure of Aurora-2 in complex with PHA-680626 x-ray 2 A;B o14965;o14965 403;403 ; 120..386;120..386 +2j50 pdb Structure of Aurora-2 in complex with PHA-739358 x-ray 3 A;B o14965;o14965 403;403 ; 120..386;120..386 +2j51 pdb Crystal structure of Human STE20-like kinase bound to 5-Amino-3-((4-(aminosulfonyl)phenyl)amino) -N-(2,6-difluorophenyl)-1H-1,2,4-triazole- 1-carbothioamide x-ray 2.1 A q9h2g2 1235 29..293 +2j5e pdb Crystal structure of EGFR kinase domain in complex with an irreversible inhibitor 13-jab x-ray 3.1 A p00533 1210 708..1003 +2j5f pdb Crystal structure of EGFR kinase domain in complex with an irreversible inhibitor 34-jab x-ray 3 A p00533 1210 708..1003 +2j6m pdb Crystal structure of EGFR kinase domain in complex with AEE788 x-ray 3.1 A p00533 1210 708..1003 +2j7t pdb Crystal structure of human serine threonine kinase-10 bound to SU11274 x-ray 2 A o94804 968 31..302 +2j90 pdb Crystal structure of human ZIP kinase in complex with a tetracyclic pyridone inhibitor (Pyridone 6) x-ray 2 A;B o43293;o43293 454;454 ; 6..313;6..313 +2j9m pdb Crystal Structure of CDK2 in complex with Macrocyclic Aminopyrimidine x-ray 2.5 A p24941 298 1..292 +2jam pdb Crystal structure of human calmodulin-dependent protein kinase I G x-ray 1.7 A;B ; ; ; ; +2jav pdb Human Kinase with pyrrole-indolinone ligand x-ray 2.2 A p51955 445 5..280 +2jbo pdb Protein kinase MK2 in complex with an inhibitor (crystal form-1, soaking) x-ray 3.1 A p49137 400 59..369 +2jbp pdb Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization) x-ray 3.31 A;B;C;D;E;F;G;H;I;J;K;L p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137 400;400;400;400;400;400;400;400;400;400;400;400 ;;;;;;;;;;; 59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369 +2jc6 pdb Crystal structure of human calmodulin-dependent protein kinase 1D x-ray 2.3 A;C q8iu85;q8iu85 385;385 ; 16..307;16..307 +2jd5 pdb Sky1p bound to Npl3p-derived substrate peptide x-ray 2.5 A;B q03656;q03656 742;742 ; 154..720;154..720 +2jdo pdb STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY) ETHYLAMINO)ETHYL)AMIDE x-ray 1.8 A p31751 481 147..460 +2jdr pdb STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH THE INHIBITOR A-443654 x-ray 2.3 A p31751 481 147..460 +2jds pdb Structure of cAMP-dependent protein kinase complexed with A-443654 x-ray 2 A p00517 351 32..339 +2jdt pdb Structure of PKA-PKB chimera complexed with ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY) ETHYLAMINO)ETHYL)AMIDE x-ray 2.15 A p00517 351 32..339 +2jdv pdb Structure of PKA-PKB chimera complexed with A-443654 x-ray 2.08 A p00517 351 32..339 +2jed pdb The crystal structure of the kinase domain of the protein kinase C theta in complex with NVP-XAA228 at 2.32A resolution. x-ray 2.32 A;B q04759;q04759 706;706 ; 377..683;377..683 +2jfl pdb CRYSTAL STRUCTURE OF HUMAN STE20-LIKE KINASE (DIPHOSPHORYLATED FORM) BOUND TO 5- AMINO-3-((4-(AMINOSULFONYL)PHENYL)AMINO)-N-(2,6- DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE x-ray 2.2 A q9h2g2 1235 29..293 +2jfm pdb CRYSTAL STRUCTURE OF HUMAN STE20-LIKE KINASE (UNLIGANDED FORM) x-ray 2.85 A q9h2g2 1235 29..293 +2jgz pdb Crystal structure of phospho-CDK2 in complex with Cyclin B x-ray 2.9 A p24941 298 1..292 +2jii pdb Structure of vaccinia related kinase 3 x-ray 2 A;B q8iv63;q8iv63 474;474 ; 197..466;197..466 +2jit pdb Crystal structure of EGFR kinase domain T790M mutation x-ray 3.1 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +2jiu pdb Crystal structure of EGFR kinase domain T790M mutation in complex with AEE788 x-ray 3.05 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +2jiv pdb Crystal structure of EGFR kinase domain T790M mutation in compex with HKI-272 x-ray 3.5 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +2jkk pdb Focal Adhesion Kinase catalytic domain in complex with bis-anilino pyrimidine inhibitor x-ray 2 A q00944 1053 409..698 +2jkm pdb Focal Adhesion Kinase catalytic domain in complex with bis-anilino pyrimidine inhibitor x-ray 2.31 A q00944 1053 409..698 +2jko pdb Focal Adhesion Kinase catalytic domain in complex with bis-anilino pyrimidine inhibitor x-ray 1.65 A q00944 1053 409..698 +2jkq pdb Focal Adhesion Kinase catalytic domain in complex with bis-anilino pyrimidine inhibitor x-ray 2.6 A q00944 1053 409..698 +2jld pdb Extremely Tight Binding of Ruthenium Complex to Glycogen Synthase Kinase 3 x-ray 2.35 A;B ; ; ; ; +2kty pdb Solution Structure of human Vaccinia Related Kinase-1 nmr A q99986 396 31..340 +2kul pdb Solution structure of human vaccinia related kinase 1(VRK1) nmr A q99986 396 31..340 +2lav pdb NMR solution structure of human Vaccinia-Related Kinase 1 nmr A q99986 396 31..340 +2lgc pdb Joint NMR and X-ray refinement reveals the structure of a novel dibenzo[a,d]cycloheptenone inhibitor/p38 MAP kinase complex in solution nmr A q16539 360 9..349 +2no3 pdb Novel 4-anilinopyrimidines as potent JNK1 Inhibitors x-ray 3.2 A;B ; ; ; ; +2np8 pdb Structural Basis for the Inhibition of Aurora A Kinase by a Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors x-ray 2.25 A o14965 403 120..386 +2npq pdb A Novel Lipid Binding Site in the p38 alpha MAP Kinase x-ray 1.8 A q16539 360 9..349 +2nru pdb Crystal structure of IRAK-4 x-ray 2 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +2nry pdb Crystal structure of IRAK-4 x-ray 2.15 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +2o0u pdb Crystal structure of human JNK3 complexed with N-{3-cyano-6-[3-(1-piperidinyl)propanoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}-1-naphthalenecarboxamide x-ray 2.1 A p53779 464 52..396 +2o2u pdb Crystal structure of human JNK3 complexed with N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide x-ray 2.45 A p53779 464 52..396 +2o3p pdb Crystal structure of Pim1 with Quercetin x-ray 2.24 A p11309 313 36..296 +2o5k pdb Crystal Structure of GSK3beta in complex with a benzoimidazol inhibitor x-ray 3.2 A p49841 420 55..377 +2o63 pdb Crystal structure of Pim1 with Myricetin x-ray 2 A p11309 313 36..296 +2o64 pdb Crystal structure of Pim1 with Quercetagetin x-ray 2.44 A p11309 313 36..296 +2o65 pdb Crystal structure of Pim1 with Pentahydroxyflavone x-ray 2.85 A p11309 313 36..296 +2o8y pdb Apo IRAK4 Kinase Domain x-ray 2.4 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +2obj pdb Crystal structure of human PIM-1 Kinase in complex with inhibitor x-ray 2.5 A p11309 313 36..296 +2of2 pdb crystal structure of furanopyrimidine 8 bound to lck x-ray 2 A p06239 509 231..500 +2of4 pdb crystal structure of furanopyrimidine 1 bound to lck x-ray 2.7 A p06239 509 231..500 +2ofu pdb x-ray crystal structure of 2-aminopyrimidine carbamate 43 bound to Lck x-ray 2 A p06239 509 231..500 +2ofv pdb crystal structure of aminoquinazoline 1 bound to Lck x-ray 2 A;B p06239;p06239 509;509 ; 231..500;231..500 +2og8 pdb crystal structure of aminoquinazoline 36 bound to Lck x-ray 2.3 A;B p06239;p06239 509;509 ; 231..500;231..500 +2ogv pdb Crystal Structure of the Autoinhibited Human c-Fms Kinase Domain x-ray 2.7 A p07333 972 551..909 +2oh0 pdb Crystal structure of Protein Kinase A in complex with Pyridine-Pyrazolopyridine Based Inhibitors x-ray 2.2 E +2oh4 pdb Crystal structure of Vegfr2 with a benzimidazole-urea inhibitor x-ray 2.05 A p35968 1356 815..1160 +2oi4 pdb Crystal structure of human PIM1 in complex with fluorinated ruthenium pyridocarbazole x-ray 2.2 X p11309 313 36..296 +2oib pdb Crystal structure of IRAK4 kinase domain apo form x-ray 2 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +2oic pdb Crystal structure of IRAK4 kinase domain complexed with staurosporine x-ray 2.4 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +2oid pdb Crystal structure of IRAK4 kinase domain complexed with AMPPNP x-ray 2.3 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +2oiq pdb Crystal Structure of chicken c-Src kinase domain in complex with the cancer drug imatinib. x-ray 2.07 A;B p00523;p00523 533;533 ; 256..526;256..526 +2oj9 pdb Structure of IGF-1R kinase domain complexed with a benzimidazole inhibitor x-ray 2 A p08069 1367 970..1264 +2ojf pdb Crystal structure of Protein Kinase A in complex with Pyridine-Pyrazolopyridine based inhibitors x-ray 2.1 E +2ojg pdb Crystal structure of ERK2 in complex with N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide x-ray 2 A p28482 360 19..322 +2oji pdb Crystal structure of ERK2 in complex with N-benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide x-ray 2.6 A p28482 360 19..322 +2ojj pdb Crystal structure of ERK2 in complex with (S)-N-(1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide x-ray 2.4 A p28482 360 19..322 +2ok1 pdb Crystal structure of JNK3 bound to N-benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide x-ray 2.4 A p53779 464 52..396 +2okr pdb Crystal Structure of the P38a-MAPKAP kinase 2 Heterodimer x-ray 2 A;D q16539;q16539 360;360 ; 9..349;9..349 +2olc pdb Crystal structure of 5-methylthioribose kinase in complex with ADP-2Ho x-ray 2 A;B o31663;o31663 397;397 ; 9..392;9..392 +2onl pdb Crystal Structure of the p38a-MAPKAP kinase 2 Heterodimer x-ray 4 A;B;C;D q16539;q16539;p49137;p49137 360;360;400;400 ;;; 9..349;9..349;59..369;59..369 +2oo8 pdb Synthesis, Structural Analysis, and SAR Studies of Triazine Derivatives as Potent, Selective Tie-2 Inhibitors x-ray 2.2 X q02763 1124 819..1107 +2osc pdb Synthesis, Structural Analysis, and SAR Studies of Triazine Derivatives as Potent, Selective Tie-2 Inhibitors x-ray 2.8 A q02763 1124 819..1107 +2ou7 pdb Structure of the Catalytic Domain of Human Polo-like Kinase 1 x-ray 2.4 A p53350 603 51..338 +2ow3 pdb Glycogen synthase kinase-3 beta in complex with bis-(indole)maleimide pyridinophane inhibitor x-ray 2.8 A;B p49841;p49841 420;420 ; 55..377;55..377 +2owb pdb Structure of the Catalytic Domain of Human Polo-like Kinase 1 x-ray 2.1 A p53350 603 51..338 +2oxd pdb Protein kinase CK2 in complex with tetrabromobenzoimidazole K17, K22 and K32 inhibitors x-ray 2.3 A p28523 332 11..323 +2oxx pdb Protein kinase CK2 in complex with tetrabromobenzoimidazole derivatives K17, K22 and K32 x-ray 2.3 A p28523 332 11..323 +2oxy pdb Protein kinase CK2 in complex with tetrabromobenzoimidazole derivatives K17, K22 and K32 x-ray 1.812 A;B p28523;p28523 332;332 ; 11..323;11..323 +2oza pdb Structure of p38alpha complex x-ray 2.7 A;B p49137;p47811 400;360 ; 59..369;9..349 +2ozo pdb Autoinhibited intact human ZAP-70 x-ray 2.6 A p43403 619 343..599 +2p0c pdb Catalytic Domain of the Proto-oncogene Tyrosine-protein Kinase MER x-ray 2.4 A;B q12866;q12866 999;999 ; 578..872;578..872 +2p2h pdb Crystal structure of the VEGFR2 kinase domain in complex with a pyridinyl-triazine inhibitor x-ray 1.95 A p35968 1356 815..1160 +2p2i pdb Crystal structure of the VEGFR2 kinase domain in complex with a nicotinamide inhibitor x-ray 2.4 A;B p35968;p35968 1356;1356 ; 815..1160;815..1160 +2p33 pdb Synthesis and SAR of Aminopyrimidines as Novel c-Jun N-Terminal Kinase (JNK) Inhibitors x-ray 2.4 A p53779 464 52..396 +2p3g pdb Crystal structure of a pyrrolopyridine inhibitor bound to MAPKAP Kinase-2 x-ray 3.8 X p49137 400 59..369 +2p4i pdb Evolution of a highly Selective and Potent 2-(Pyridin-2-yl)-1,3,5-triazine Tie-2 Kinase Inhibitor x-ray 2.5 A;B q02763;q02763 1124;1124 ; 819..1107;819..1107 +2p55 pdb X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP x-ray 2.8 A q02750 393 63..365 +2pe0 pdb CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) 5-Hydroxy-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-1,3-dihydro-indol-2-one COMPLEX x-ray 2.35 A o15530 556 79..400 +2pe1 pdb CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) {2-Oxo-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-2,3-dihydro-1H-indol-5-yl}-urea {BX-517} COMPLEX x-ray 2.14 A o15530 556 79..400 +2pe2 pdb CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) 3-{5-[2-Oxo-5-ureido-1,2-dihydro-indol-(3Z)-ylidenemethyl]-1H-pyrrol-3-yl}-N-(2-piperidin-1-yl-ethyl)-benzamide COMPLEX x-ray 2.13 A o15530 556 79..400 +2phk pdb THE CRYSTAL STRUCTURE OF A PHOSPHORYLASE KINASE PEPTIDE SUBSTRATE COMPLEX: KINASE SUBSTRATE RECOGNITION x-ray 2.6 A +2pk9 pdb Structure of the Pho85-Pho80 CDK-cyclin Complex of the Phosphate-responsive Signal Transduction Pathway x-ray 2.906 A;C p17157;p17157 305;305 ; 4..302;4..302 +2pl0 pdb LCK bound to imatinib x-ray 2.8 A p06239 509 231..500 +2pmi pdb Structure of the Pho85-Pho80 CDK-cyclin Complex of the Phosphate-responsive Signal Transduction Pathway with Bound ATP-gamma-S x-ray 2.9 A;C p17157;p17157 305;305 ; 4..302;4..302 +2pml pdb Crystal structure of PfPK7 in complex with an ATP analogue x-ray 2.6 X o96214 320 18..317 +2pmn pdb Crystal structure of PfPK7 in complex with an ATP-site inhibitor x-ray 2.8 X q7ytf7 343 18..330 +2pmo pdb Crystal structure of PfPK7 in complex with hymenialdisine x-ray 2.9 X q7ytf7 343 18..330 +2ppq pdb Crystal structure of the homoserine kinase from Agrobacterium tumefaciens x-ray 2 A q8uha8 322 5..311 +2psq pdb Crystal Structure of Unphosphorylated Unactivated Wild Type FGF Receptor 2 (FGFR2) Kinase Domain x-ray 2.4 A;B p21802;p21802 821;821 ; 471..757;471..757 +2ptk pdb CHICKEN SRC TYROSINE KINASE x-ray 2.35 A p00523 533 256..526 +2pu8 pdb Structures of 5-methylthioribose kinase reveal substrate specificity and unusual mode of nucleotide binding x-ray 2.1 A;B o31663;o31663 397;397 ; 9..392;9..392 +2pui pdb Structures of 5-methylthioribose kinase reveal substrate specificity and unusual mode of nucleotide binding x-ray 2.2 A;B o31663;o31663 397;397 ; 9..392;9..392 +2pul pdb Structures of 5-methylthioribose kinase reveal substrate specificity and unusual mode of nucleotide binding x-ray 2 A;B o31663;o31663 397;397 ; 9..392;9..392 +2pun pdb Structures of 5-methylthioribose kinase reveal substrate specificity and unusual mode of nucleotide binding x-ray 2.3 A;B o31663;o31663 397;397 ; 9..392;9..392 +2pup pdb Structures of 5-methylthioribose kinase reveal substrate specificity and unusual mode of nucleotide binding x-ray 2.6 A;B o31663;o31663 397;397 ; 9..392;9..392 +2puu pdb Crystal structure of p38 complex with 1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(6-morpholin-4-ylmethyl-pyridin-3-yl)naphthalen-1-yl]urea x-ray 2.5 A p47811 360 9..349 +2pvf pdb Crystal Structure of Tyrosine Phosphorylated Activated FGF Receptor 2 (FGFR2) Kinase Domain in Complex with ATP Analog and Substrate Peptide x-ray 1.8 A p21802 821 471..757 +2pvh pdb Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 x-ray 2.2 A p28523 332 11..323 +2pvj pdb Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 x-ray 1.7 A p28523 332 11..323 +2pvk pdb Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 x-ray 1.9 A p28523 332 11..323 +2pvl pdb Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 x-ray 1.9 A p28523 332 11..323 +2pvm pdb Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 x-ray 2 A p28523 332 11..323 +2pvn pdb Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 x-ray 2 A p28523 332 11..323 +2pvr pdb Crystal structure of the catalytic subunit of protein kinase CK2 (C-terminal deletion mutant 1-335) in complex with two sulfate ions x-ray 1.605 A p68400 391 5..328 +2pvy pdb Crystal Structure of FGF Receptor 2 (FGFR2) Kinase Domain Harboring the Pathogenic K659N Mutation Responsible for an Unclassified Craniosynostosis Syndrome. x-ray 2.2 A;B;C;D p21802;p21802;p21802;p21802 821;821;821;821 ;;; 471..757;471..757;471..757;471..757 +2pwl pdb Crystal Structure of FGF Receptor 2 (FGFR2) Kinase Domain Harboring the Pathogenic N549H Mutation Responsible for Crouzon Syndrome. x-ray 2.4 A;B p21802;p21802 821;821 ; 471..757;471..757 +2py3 pdb Crystal Structure of FGF Receptor 2 (FGFR2) Kinase Domain Harboring the Pathogenic E565G Mutation Responsible for Pfeiffer Syndrome x-ray 2.3 A;B p21802;p21802 821;821 ; 471..757;471..757 +2pyw pdb Structure of A. thaliana 5-methylthioribose kinase in complex with ADP and MTR x-ray 1.9 A;B q9c6d2;q9c6d2 420;420 ; 5..418;5..418 +2pz5 pdb Crystal Structure of FGF Receptor 2 (FGFR2) Kinase Domain Harboring the Pathogenic N549T Mutation Responsible for Pfeiffer Syndrome x-ray 2.4 A;B p21802;p21802 821;821 ; 471..757;471..757 +2pzi pdb Crystal Structure of Protein kinase PknG from Mycobacterium tuberculosis in Complex with Tetrahydrobenzothiophene AX20017 x-ray 2.4 A;B p9wi73;p9wi73 750;750 ; 131..402;131..402 +2pzp pdb Crystal Structure of FGF Receptor 2 (FGFR2) Kinase Domain Harboring the Pathogenic K526E Mutation Responsible for Crouzon Syndrome x-ray 2.4 A;B p21802;p21802 821;821 ; 471..757;471..757 +2pzr pdb Crystal Structure of FGF Receptor 2 (FGFR2) Kinase Domain Harboring the Pathogenic K641R Mutation Responsible for Pfeiffer Syndrome x-ray 3 A;B p21802;p21802 821;821 ; 471..757;471..757 +2pzy pdb Structure of MK2 Complexed with Compound 76 x-ray 2.9 A;B;C;D p49137;p49137;p49137;p49137 400;400;400;400 ;;; 59..369;59..369;59..369;59..369 +2q0b pdb Crystal Structure of FGF Receptor 2 (FGFR2) Kinase Domain Harboring the Pathogenic E565A Mutation Responsible for Pfeiffer Syndrome x-ray 2.9 A;B p21802;p21802 821;821 ; 471..757;471..757 +2q0n pdb Structure of human p21 activating kinase 4 (PAK4) in complex with a consensus peptide x-ray 1.75 A +2q83 pdb Crystal structure of ytaA (2635576) from Bacillus subtilis at 2.50 A resolution x-ray 2.5 A;B o34656;o34656 357;357 ; 32..344;32..344 +2qc6 pdb Protein kinase CK2 in complex with DBC x-ray 1.85 A p28523 332 11..323 +2qcs pdb A complex structure between the Catalytic and Regulatory subunit of Protein Kinase A that represents the inhibited state x-ray 2.2 A p05132 351 28..339 +2qd9 pdb P38 Alpha Map Kinase inhibitor based on heterobicyclic scaffolds x-ray 1.7 A q16539 360 9..349 +2qg5 pdb Cryptosporidium parvum calcium dependent protein kinase cgd7_1840 x-ray 2.3 A;B;D q5cyl9;q5cyl9;q5cyl9 676;676;676 ;; 190..472;190..472;190..472 +2qg7 pdb Plasmodium vivax ethanolamine kinase Pv091845 x-ray 2.407 A;B;D;E a5k4q6;a5k4q6;a5k4q6;a5k4q6 473;473;473;473 ;;; 70..447;70..447;70..447;70..447 +2qhm pdb crystal structure of Chek1 in complex with inhibitor 2a x-ray 2 A o14757 476 6..317 +2qhn pdb Crystal Structure of Chek1 in Complex with Inhibitor 1a x-ray 1.7 A o14757 476 6..317 +2qi8 pdb Crystal structure of drug resistant SRC kinase domain x-ray 2.32 A;B p00523;p00523 533;533 ; 256..526;256..526 +2qkr pdb Cryptosporidium parvum cyclin-dependent kinase cgd5_2510 with indirubin 3'-monoxime bound x-ray 2.6 A q5crj8 295 2..290 +2qkw pdb Structural basis for activation of plant immunity by bacterial effector protein AvrPto x-ray 3.2 B q40234 321 15..310 +2qlq pdb Crystal structure of SRC kinase domain with covalent inhibitor RL3 x-ray 2.33 A;B p00523;p00523 533;533 ; 256..526;256..526 +2qlu pdb Crystal structure of Activin receptor type II kinase domain from human x-ray 2 A q13705 512 179..476 +2qnj pdb Kinase and Ubiquitin-associated domains of MARK3/Par-1 x-ray 2.7 A;B p27448;p27448 753;753 ; 53..308;53..308 +2qo2 pdb Human EphA3 kinase and juxtamembrane region, dephosphorylated, apo structure x-ray 1.6 A p29320 983 614..915 +2qo7 pdb Human EphA3 kinase and juxtamembrane region, dephosphorylated, AMP-PNP bound x-ray 1.605 A p29320 983 614..915 +2qo9 pdb Human EphA3 kinase and juxtamembrane region, phosphorylated, AMP-PNP bound x-ray 1.55 A p29320 983 614..915 +2qob pdb Human EphA3 kinase domain, base structure x-ray 1.65 A p29320 983 614..915 +2qoc pdb Human EphA3 kinase domain, phosphorylated, AMP-PNP bound structure x-ray 1.25 A p29320 983 614..915 +2qod pdb Human EphA3 kinase and juxtamembrane region, Y602F mutant x-ray 1.15 A p29320 983 614..915 +2qof pdb Human EphA3 kinase and juxtamembrane region, Y596F mutant x-ray 1.2 A p29320 983 614..915 +2qoh pdb Crystal Structure of Abl kinase bound with PPY-A x-ray 1.95 A;B p00520;p00520 1123;1123 ; 231..498;231..498 +2qoi pdb Human EphA3 kinase and juxtamembrane region, Y596F:Y602F double mutant x-ray 1.25 A p29320 983 614..915 +2qok pdb Human EphA3 kinase and juxtamembrane region, Y596F:Y602F:S768A triple mutant x-ray 1.2 A p29320 983 614..915 +2qol pdb Human EphA3 kinase and juxtamembrane region, Y596:Y602:S768G triple mutant x-ray 1.07 A p29320 983 614..915 +2qon pdb Human EphA3 kinase and juxtamembrane region, Y596F:Y602F:Y742A triple mutant x-ray 1.79 A p29320 983 614..915 +2qoo pdb Human EphA3 kinase and juxtamembrane region, Y596F:Y602F:Y742F triple mutant x-ray 1.25 A p29320 983 614..915 +2qoq pdb Human EphA3 kinase and juxtamembrane region, base, AMP-PNP bound structure x-ray 1.6 A p29320 983 614..915 +2qq7 pdb Crystal structure of drug resistant SRC kinase domain with irreversible inhibitor x-ray 2.38 A;B p00523;p00523 533;533 ; 256..526;256..526 +2qr7 pdb 2.0A X-ray structure of C-terminal kinase domain of p90 ribosomal S6 kinase 2: Se-Met derivative x-ray 2 A p18654 740 66..390,402..717 +2qr8 pdb 2.0A X-ray structure of C-terminal kinase domain of p90 ribosomal S6 kinase 2 (RSK2) x-ray 2 A p18654 740 66..390,402..717 +2qu5 pdb Crystal structure of the VEGFR2 kinase domain in complex with a benzimidazole inhibitor x-ray 2.95 A p35968 1356 815..1160 +2qu6 pdb Crystal structure of the VEGFR2 kinase domain in complex with a benzoxazole inhibitor x-ray 2.1 A;B p35968;p35968 1356;1356 ; 815..1160;815..1160 +2qur pdb Crystal Structure of F327A/K285P Mutant of cAMP-dependent Protein Kinase x-ray 2.5 A p05132 351 28..339 +2qvs pdb Crystal Structure of Type IIa Holoenzyme of cAMP-dependent Protein Kinase x-ray 2.5 E p05132 351 28..339 +2r0i pdb Crystal structure of a kinase MARK2/Par-1 mutant x-ray 2.202 A;B o08679;o08679 722;722 ; 50..305;50..305 +2r0u pdb Crystal Structure of Chek1 in Complex with Inhibitor 54 x-ray 1.9 A o14757 476 6..317 +2r2p pdb Kinase domain of human ephrin type-A receptor 5 (EphA5) x-ray 2.4 A p54756 1037 669..949 +2r3f pdb Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor x-ray 1.5 A p24941 298 1..292 +2r3g pdb Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor x-ray 1.55 A p24941 298 1..292 +2r3h pdb Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor x-ray 1.5 A p24941 298 1..292 +2r3i pdb Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor x-ray 1.28 A p24941 298 1..292 +2r3j pdb Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor x-ray 1.65 A p24941 298 1..292 +2r3k pdb Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor x-ray 1.7 A p24941 298 1..292 +2r3l pdb Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor x-ray 1.65 A p24941 298 1..292 +2r3m pdb Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor x-ray 1.7 A p24941 298 1..292 +2r3n pdb Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor x-ray 1.63 A p24941 298 1..292 +2r3o pdb Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor x-ray 1.8 A p24941 298 1..292 +2r3p pdb Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor x-ray 1.66 A p24941 298 1..292 +2r3q pdb Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor x-ray 1.35 A p24941 298 1..292 +2r3r pdb Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor x-ray 1.47 A p24941 298 1..292 +2r4b pdb ErbB4 kinase domain complexed with a thienopyrimidine inhibitor x-ray 2.4 A;B q15303;q15303 1308;1308 ; 715..1007;715..1007 +2r5t pdb Crystal Structure of Inactive Serum and Glucocorticoid- Regulated Kinase 1 in Complex with AMP-PNP x-ray 1.9 A o00141 431 74..401 +2r64 pdb Crystal structure of a 3-aminoindazole compound with CDK2 x-ray 2.3 A p24941 298 1..292 +2r7b pdb Crystal Structure of the Phosphoinositide-dependent Kinase-1 (PDK-1)Catalytic Domain bound to a dibenzonaphthyridine inhibitor x-ray 2.7 A o15530 556 79..400 +2r7i pdb Crystal structure of catalytic subunit of protein kinase CK2 x-ray 3.003 A;B;C;D p19139;p19139;p19139;p19139 391;391;391;391 ;;; 5..328;5..328;5..328;5..328 +2r9s pdb c-Jun N-terminal Kinase 3 with 3,5-Disubstituted Quinoline inhibitor x-ray 2.4 A;B p53779;p53779 464;464 ; 52..396;52..396 +2rd0 pdb Structure of a human p110alpha/p85alpha complex x-ray 3.05 A p42336 1068 699..1060 +2rei pdb Kinase domain of human ephrin type-A receptor 7 (Epha7) x-ray 1.6 A q15375 998 626..925 +2rf9 pdb Crystal structure of the complex between the EGFR kinase domain and a Mig6 peptide x-ray 3.5 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +2rfd pdb Crystal structure of the complex between the EGFR kinase domain and a Mig6 peptide x-ray 3.6 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +2rfe pdb Crystal structure of the complex between the EGFR kinase domain and a Mig6 peptide x-ray 2.9 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +2rfn pdb x-ray structure of c-Met with inhibitor. x-ray 2.5 A;B p08581;p08581 1390;1390 ; 1079..1341;1079..1341 +2rfs pdb X-ray structure of SU11274 bound to c-Met x-ray 2.2 A p08581 1390 1079..1341 +2rg5 pdb Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11B x-ray 2.4 A q16539 360 9..349 +2rg6 pdb Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11J x-ray 1.72 A q16539 360 9..349 +2rgp pdb Structure of EGFR in complex with hydrazone, a potent dual inhibitor x-ray 2 A p00533 1210 708..1003 +2rio pdb Structure of the dual enzyme Ire1 reveals the basis for catalysis and regulation of non-conventional splicing x-ray 2.4 A;B p32361;p32361 1115;1115 ; 677..992;677..992 +2rku pdb Structure of PLK1 in complex with BI2536 x-ray 1.95 A p53350 603 51..338 +2rl5 pdb Crystal structure of the VEGFR2 kinase domain in complex with a 2,3-dihydro-1,4-benzoxazine inhibitor x-ray 2.65 A p35968 1356 815..1160 +2rsv pdb Solution structure of human full-length vaccinia related kinase 1 (VRK1) nmr A q99986 396 31..340 +2src pdb CRYSTAL STRUCTURE OF HUMAN TYROSINE-PROTEIN KINASE C-SRC, IN COMPLEX WITH AMP-PNP x-ray 1.5 A p12931 536 259..529 +2uue pdb REPLACE: A strategy for Iterative Design of Cyclin Binding Groove Inhibitors x-ray 2.06 A;C ; ; ; ; +2uv2 pdb Crystal Structure Of Human Ste20-Like Kinase Bound To 4-(4-(5- Cyclopropyl-1H-pyrazol-3-ylamino)-quinazolin-2-ylamino)-phenyl)- acetonitrile x-ray 2.3 A q9h2g2 1235 29..293 +2uvx pdb Structure of PKA-PKB chimera complexed with 7-azaindole x-ray 2 A p00517 351 32..339 +2uvy pdb Structure of PKA-PKB chimera complexed with methyl-(4-(9H-purin-6-yl)- benzyl)-amine x-ray 1.95 A p00517 351 32..339 +2uvz pdb Structure of PKA-PKB chimera complexed with C-Phenyl-C-(4-(9H-purin-6- yl)-phenyl)-methylamine x-ray 1.94 A p00517 351 32..339 +2uw0 pdb Structure of PKA-PKB chimera complexed with 6-(4-(4-(4-Chloro-phenyl) -piperidin-4-yl)-phenyl)-9H-purine x-ray 2 A p00517 351 32..339 +2uw3 pdb Structure of PKA-PKB chimera complexed with 5-methyl-4-phenyl-1H- pyrazole x-ray 2.19 A p00517 351 32..339 +2uw4 pdb Structure of PKA-PKB chimera complexed with 2-(4-(5-methyl-1H-pyrazol- 4-yl)-phenyl)-ethylamine x-ray 2 A p00517 351 32..339 +2uw5 pdb Structure of PKA-PKB chimera complexed with (R)-2-(4-chloro-phenyl)- 2-(4-1H-pyrazol-4-yl)-phenyl)-ethylamine x-ray 2.14 A p00517 351 32..339 +2uw6 pdb Structure of PKA-PKB chimera complexed with (S)-2-(4-chloro-phenyl)- 2-(4-1H-pyrazol-4-yl)-phenyl)-ethylamine x-ray 2.23 A p00517 351 32..339 +2uw7 pdb Structure of PKA-PKB chimera complexed with 4-(4-chloro-phenyl)-4-(4- (1H-pyrazol-4-yl)-phenyl)-piperidine x-ray 2.1 A p00517 351 32..339 +2uw8 pdb Structure of PKA-PKB chimera complexed with 2-(4-chloro-phenyl)-2- phenyl-ethylamine x-ray 2 A p00517 351 32..339 +2uw9 pdb STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH 4-(4-chloro-phenyl)-4-(4-(1H-pyrazol-4-yl)-phenyl)-piperidine x-ray 2.1 A p31751 481 147..460 +2uzb pdb Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor x-ray 2.7 A;C p24941;p24941 298;298 ; 1..292;1..292 +2uzd pdb Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor x-ray 2.72 A;C p24941;p24941 298;298 ; 1..292;1..292 +2uze pdb Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor x-ray 2.4 A;C p24941;p24941 298;298 ; 1..292;1..292 +2uzl pdb Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor x-ray 2.4 A;C p24941;p24941 298;298 ; 1..292;1..292 +2uzn pdb Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor x-ray 2.3 A p24941 298 1..292 +2uzo pdb Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor x-ray 2.3 A p24941 298 1..292 +2uzt pdb PKA structures of AKT, indazole-pyridine inhibitors x-ray 2.1 A p00517 351 32..339 +2uzu pdb PKA structures of indazole-pyridine series of AKT inhibitors x-ray 2.4 E p00517 351 32..339 +2uzv pdb PKA structures of indazole-pyridine series of AKT inhibitors x-ray 2.5 A p00517 351 32..339 +2uzw pdb PKA structures of indazole-pyridine series of AKT inhibitors x-ray 2.2 E p00517 351 32..339 +2v0d pdb Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor x-ray 2.2 A p24941 298 1..292 +2v22 pdb REPLACE: A strategy for Iterative Design of Cyclin Binding Groove Inhibitors x-ray 2.6 A;C p24941;p24941 298;298 ; 1..292;1..292 +2v4l pdb complex of human phosphoinositide 3-kinase catalytic subunit gamma (p110 gamma) with PIK-284 x-ray 2.5 A p48736 1102 728..1089 +2v55 pdb Mechanism of multi-site phosphorylation from a ROCK-I:RhoE complex structure x-ray 3.705 A;C q13464;q13464 1354;1354 ; 73..413;73..413 +2v5q pdb CRYSTAL STRUCTURE OF WILD-TYPE PLK-1 KINASE DOMAIN IN COMPLEX WITH A SELECTIVE DARPIN x-ray 2.3 A;B ; ; ; ; +2v62 pdb Structure of vaccinia-related kinase 2 x-ray 1.7 A;B q86y07;q86y07 508;508 ; 23..317;23..317 +2v7a pdb Crystal structure of the T315I Abl mutant in complex with the inhibitor PHA-739358 x-ray 2.5 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +2v7o pdb Crystal structure of human calcium-calmodulin-dependent protein kinase II gamma x-ray 2.25 A q13555 558 10..273 +2vag pdb Crystal structure of di-phosphorylated human CLK1 in complex with a novel substituted indole inhibitor x-ray 1.8 A p49759 484 150..478 +2vd5 pdb Structure of Human Myotonic Dystrophy Protein Kinase in Complex with the Bisindoylmaleide inhibitor BIM VIII x-ray 2.8 A;B q09013;q09013 629;629 ; 49..377;49..377 +2vgo pdb Crystal structure of Aurora B kinase in complex with Reversine inhibitor x-ray 1.7 A;B q6de08;q6de08 361;361 ; 71..354;71..354 +2vgp pdb Crystal structure of Aurora B kinase in complex with a aminothiazole inhibitor x-ray 1.7 A;B q6de08;q6de08 361;361 ; 71..354;71..354 +2vn9 pdb Crystal Structure of Human Calcium Calmodulin dependent Protein Kinase II delta isoform 1, CAMKD x-ray 2.3 A;B q13557;q13557 499;499 ; 10..273;10..273 +2vnw pdb Structure of PKA-PKB chimera complexed with (1-(9H-Purin-6-yl) piperidin-4-yl)methanamine x-ray 2.09 A p00517 351 32..339 +2vny pdb Structure of PKA-PKB chimera complexed with (1-(9H-Purin-6-yl) piperidin-4-yl)amine x-ray 1.96 A p00517 351 32..339 +2vo0 pdb Structure of PKA-PKB chimera complexed with C-(4-(4-Chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methylamine x-ray 1.94 A p00517 351 32..339 +2vo3 pdb Structure of PKA-PKB chimera complexed with C-(4-(4-Chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methylamine x-ray 1.98 A p00517 351 32..339 +2vo6 pdb Structure of PKA-PKB chimera complexed with 4-(4-Chlorobenzyl)-1-(7H- pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-ylamine x-ray 1.97 A p00517 351 32..339 +2vo7 pdb Structure of PKA complexed with 4-(4-Chlorobenzyl)-1-(7H-pyrrolo(2,3- d)pyrimidin-4-yl)piperidin-4-ylamine x-ray 1.98 A p00517 351 32..339 +2vrx pdb Structure of Aurora B kinase in complex with ZM447439 x-ray 1.86 A;B q6de08;q6de08 361;361 ; 71..354;71..354 +2vta pdb Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. x-ray 2 A p24941 298 1..292 +2vth pdb Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design x-ray 1.9 A p24941 298 1..292 +2vti pdb Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. x-ray 2 A p24941 298 1..292 +2vtj pdb Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design x-ray 2.2 A p24941 298 1..292 +2vtl pdb Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design x-ray 2 A p24941 298 1..292 +2vtm pdb Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. x-ray 2.25 A p24941 298 1..292 +2vtn pdb Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. x-ray 2.2 A p24941 298 1..292 +2vto pdb Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. x-ray 2.19 A p24941 298 1..292 +2vtp pdb Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. x-ray 2.15 A p24941 298 1..292 +2vtq pdb Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. x-ray 1.9 A p24941 298 1..292 +2vtr pdb Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design x-ray 1.89 A p24941 298 1..292 +2vts pdb Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. x-ray 1.9 A p24941 298 1..292 +2vtt pdb Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. x-ray 1.68 A p24941 298 1..292 +2vu3 pdb Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. x-ray 1.85 A p24941 298 1..292 +2vuw pdb Structure of human haspin kinase domain x-ray 1.8 A q8tf76 798 474..698 +2vv9 pdb CDK2 in complex with an imidazole piperazine x-ray 1.9 A p24941 298 1..292 +2vwb pdb Structure of the archaeal Kae1-Bud32 fusion protein MJ1130: a model for the eukaryotic EKC-KEOPS subcomplex involved in transcription and telomere homeostasis. x-ray 3.05 A;B q58530;q58530 535;535 ; 337..484;337..484 +2vwi pdb Structure of the OSR1 kinase, a hypertension drug target x-ray 2.15 A;B;C;D o95747;o95747;o95747;o95747 527;527;527;527 ;;; 8..310;8..310;8..310;8..310 +2vwu pdb ephB4 kinase domain inhibitor complex x-ray 2 A p54760 987 609..886 +2vwv pdb ephB4 kinase domain inhibitor complex x-ray 1.9 A p54760 987 609..886 +2vww pdb ephB4 kinase domain inhibitor complex x-ray 1.9 A p54760 987 609..886 +2vwx pdb ephB4 kinase domain inhibitor complex x-ray 1.65 A p54760 987 609..886 +2vwy pdb ephB4 kinase domain inhibitor complex x-ray 1.65 A p54760 987 609..886 +2vwz pdb ephB4 kinase domain inhibitor complex x-ray 1.65 A p54760 987 609..886 +2vx0 pdb ephB4 kinase domain inhibitor complex x-ray 2.1 A p54760 987 609..886 +2vx1 pdb ephB4 kinase domain inhibitor complex x-ray 1.65 A p54760 987 609..886 +2vx3 pdb Crystal structure of the human dual specificity tyrosine- phosphorylation-regulated kinase 1A x-ray 2.4 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +2vz6 pdb Structure of human calcium calmodulin dependent protein kinase type II alpha (CAMK2A) in complex with Indirubin E804 x-ray 2.3 A;B q9uqm7;q9uqm7 478;478 ; 9..272;9..272 +2w05 pdb Structure of CDK2 in complex with an imidazolyl pyrimidine, compound 5b x-ray 1.9 A p24941 298 1..292 +2w06 pdb Structure of CDK2 in complex with an imidazolyl pyrimidine, compound 5c x-ray 2.04 A p24941 298 1..292 +2w0j pdb Crystal structure of Chk2 in complex with NSC 109555, a specific inhibitor x-ray 2.05 A o96017 543 213..500 +2w17 pdb CDK2 in complex with the imidazole pyrimidine amide, compound (S)-8b x-ray 2.15 A p24941 298 1..292 +2w1c pdb Structure determination of Aurora Kinase in complex with inhibitor x-ray 3.24 A o14965 403 120..386 +2w1d pdb Structure determination of Aurora Kinase in complex with inhibitor x-ray 2.97 A o14965 403 120..386 +2w1e pdb Structure determination of Aurora Kinase in complex with inhibitor x-ray 2.93 A o14965 403 120..386 +2w1f pdb Structure determination of Aurora Kinase in complex with inhibitor x-ray 2.85 A o14965 403 120..386 +2w1g pdb Structure determination of Aurora Kinase in complex with inhibitor x-ray 2.71 A o14965 403 120..386 +2w1h pdb Fragment-Based Discovery of the Pyrazol-4-yl urea (AT9283), a Multi- targeted Kinase Inhibitor with Potent Aurora Kinase Activity x-ray 2.15 A p24941 298 1..292 +2w1i pdb Structure determination of Aurora Kinase in complex with inhibitor x-ray 2.6 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +2w1z pdb ROP2 from Toxoplasma gondii: A virulence factor with a protein- kinase fold and no enzymatic activity. x-ray 1.97 A;B q27007;q27007 561;561 ; 296..529;296..529 +2w4j pdb X-ray structure of a DAP-Kinase 2-277 x-ray 1.3 A p53355 1430 6..291 +2w4k pdb X-ray structure of a DAP-Kinase 2-302 x-ray 1.9 A p53355 1430 6..291 +2w4o pdb Crystal structure of Human CAMK4 in complex with 4-Amino(sulfamoyl- phenylamino)-triazole-carbothioic acid (2,6-difluoro-phenyl)-amide) x-ray 2.17 A q16566 473 40..321 +2w5a pdb Human Nek2 kinase ADP-bound x-ray 1.55 A p51955 445 5..280 +2w5b pdb Human Nek2 kinase ATPgammaS-bound x-ray 2.4 A p51955 445 5..280 +2w5h pdb Human Nek2 kinase Apo x-ray 2.33 A p51955 445 5..280 +2w7x pdb Cellular inhibition of checkpoint kinase 2 and potentiation of cytotoxic drugs by novel Chk2 inhibitor PV1019 x-ray 2.07 A o96017 543 213..500 +2w96 pdb Crystal Structure of CDK4 in complex with a D-type cyclin x-ray 2.3 B p11802 303 3..297 +2w99 pdb Crystal Structure of CDK4 in complex with a D-type cyclin x-ray 2.8 B p11802 303 3..297 +2w9f pdb Crystal Structure of CDK4 in complex with a D-type cyclin x-ray 2.85 B p11802 303 3..297 +2w9z pdb Crystal Structure of CDK4 in complex with a D-type cyclin x-ray 2.45 B p11802 303 3..297 +2waj pdb Crystal structure of human Jnk3 complexed with a 1-aryl-3,4- dihydroisoquinoline inhibitor x-ray 2.4 A p53779 464 52..396 +2wb8 pdb Crystal structure of Haspin kinase x-ray 2.15 A q8tf76 798 474..698 +2wd1 pdb Human c-Met Kinase in complex with azaindole inhibitor x-ray 2 A p08581 1390 1079..1341 +2wei pdb Crystal structure of the kinase domain of Cryptosporidium parvum calcium dependent protein kinase in complex with 3-MB-PP1 x-ray 1.65 A a3fq16 538 69..348 +2wel pdb Crystal structure of SU6656-bound calcium/calmodulin-dependent protein kinase II delta in complex with calmodulin x-ray 1.9 A q13557 499 10..273 +2wev pdb Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design x-ray 2.3 A;C ; ; ; ; +2wfy pdb Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design x-ray 2.53 A;C ; ; ; ; +2wgj pdb X-ray Structure of PF-02341066 bound to the kinase domain of c-Met x-ray 2 A p08581 1390 1079..1341 +2whb pdb Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design x-ray 2.9 A;C ; ; ; ; +2wih pdb STRUCTURE OF CDK2-CYCLIN A WITH PHA-848125 x-ray 2.5 A;C p24941;p24941 298;298 ; 1..292;1..292 +2wip pdb STRUCTURE OF CDK2-CYCLIN A COMPLEXED WITH 8-ANILINO-1-METHYL-4,5-DIHYDRO- 1H-PYRAZOLO[4,3-H] QUINAZOLINE-3-CARBOXYLIC ACID x-ray 2.8 A;C p24941;p24941 298;298 ; 1..292;1..292 +2wkm pdb X-ray Structure of PHA-00665752 bound to the kinase domain of c-Met x-ray 2.2 A p08581 1390 1079..1341 +2wma pdb Structural and thermodynamic consequences of cyclization of peptide ligands for the recruitment site of cyclin A x-ray 2.8 A;C ; ; ; ; +2wmb pdb Structural and thermodynamic consequences of cyclization of peptide ligands for the recruitment site of cyclin A x-ray 2.6 A;C ; ; ; ; +2wmq pdb Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors x-ray 2.48 A o14757 476 6..317 +2wmr pdb Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors x-ray 2.43 A o14757 476 6..317 +2wms pdb Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors x-ray 2.7 A o14757 476 6..317 +2wmt pdb Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors x-ray 2.55 A o14757 476 6..317 +2wmu pdb Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors x-ray 2.6 A o14757 476 6..317 +2wmv pdb Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors x-ray 2.009 A o14757 476 6..317 +2wmw pdb Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors x-ray 2.43 A o14757 476 6..317 +2wmx pdb Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors x-ray 2.45 A o14757 476 6..317 +2wnt pdb Crystal Structure of the Human Ribosomal protein S6 kinase x-ray 2.4 A;B q15418;q15418 735;735 ; 60..381,400..719;60..381,400..719 +2wo6 pdb Human Dual-Specificity Tyrosine-Phosphorylation-Regulated Kinase 1A in complex with a consensus substrate peptide x-ray 2.5 A;B q13627;q13627 763;763 ; 147..489;147..489 +2wot pdb ALK5 IN COMPLEX WITH 4-((5,6-dimethyl-2-(2-pyridyl)-3-pyridyl)oxy)-N-(3,4,5-trimethoxyphenyl)pyridin-2-amine x-ray 1.85 A p36897 503 180..492 +2wou pdb ALK5 IN COMPLEX WITH 4-((4-((2,6-dimethyl-3-pyridyl)oxy)-2-pyridyl) amino)benzenesulfonamide x-ray 2.3 A p36897 503 180..492 +2wpa pdb Optimisation of 6,6-Dimethyl Pyrrolo 3,4-c pyrazoles: Identification of PHA-793887, a Potent CDK Inhibitor Suitable for Intravenous Dosing x-ray 2.51 A;C p24941;p24941 298;298 ; 1..292;1..292 +2wqb pdb Structure of the Tie2 kinase domain in complex with a thiazolopyrimidine inhibitor x-ray 2.95 A q02763 1124 819..1107 +2wqe pdb Structure of S155R Aurora-A somatic mutant x-ray 2.5 A o14965 403 120..386 +2wqm pdb Structure of apo human Nek7 x-ray 2.1 A q8tdx7 302 18..290 +2wqn pdb Structure of ADP-bound human Nek7 x-ray 2.3 A q8tdx7 302 18..290 +2wqo pdb STRUCTURE OF NEK2 BOUND TO THE AMINOPYRIDINE CCT241950 x-ray 2.167 A p51955 445 5..280 +2wtc pdb CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR x-ray 3 A o96017 543 213..500 +2wtd pdb Crystal structure of Chk2 in complex with an inhibitor x-ray 2.75 A o96017 543 213..500 +2wti pdb CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR x-ray 2.5 A o96017 543 213..500 +2wtj pdb CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR x-ray 2.1 A o96017 543 213..500 +2wtk pdb Structure of the heterotrimeric LKB1-STRADalpha-MO25alpha complex x-ray 2.65 B;C;E;F q7rtn6;q15831;q7rtn6;q15831 431;433;431;433 ;;; 57..401;41..336;57..401;41..336 +2wtv pdb Aurora-A Inhibitor Structure x-ray 2.4 A;B;C;D o14965;o14965;o14965;o14965 403;403;403;403 ;;; 120..386;120..386;120..386;120..386 +2wtw pdb Aurora-A Inhibitor Structure (2nd crystal form) x-ray 3.302 A o14965 403 120..386 +2wu6 pdb Crystal Structure of the Human CLK3 in complex with DKI x-ray 1.92 A p49761 490 145..479 +2wu7 pdb Crystal Structure of the Human CLK3 in complex with V25 x-ray 2.25 A p49761 490 145..479 +2wxf pdb The crystal structure of the murine class IA PI 3-kinase p110delta in complex with PIK-39. x-ray 1.9 A o35904 1043 677..1032 +2wxg pdb The crystal structure of the murine class IA PI 3-kinase p110delta in complex with SW13. x-ray 2 A o35904 1043 677..1032 +2wxh pdb The crystal structure of the murine class IA PI 3-kinase p110delta in complex with SW14. x-ray 1.9 A o35904 1043 677..1032 +2wxi pdb The crystal structure of the murine class IA PI 3-kinase p110delta in complex with SW30. x-ray 2.8 A o35904 1043 677..1032 +2wxj pdb The crystal structure of the murine class IA PI 3-kinase p110delta in complex with INK654. x-ray 2.6 A o35904 1043 677..1032 +2wxk pdb The crystal structure of the murine class IA PI 3-kinase p110delta in complex with INK666. x-ray 2.9 A o35904 1043 677..1032 +2wxl pdb The crystal structure of the murine class IA PI 3-kinase p110delta in complex with ZSTK474. x-ray 1.99 A o35904 1043 677..1032 +2wxm pdb The crystal structure of the murine class IA PI 3-kinase p110delta in complex with DL06. x-ray 2.8 A o35904 1043 677..1032 +2wxn pdb The crystal structure of the murine class IA PI 3-kinase p110delta in complex with DL07. x-ray 2.6 A o35904 1043 677..1032 +2wxo pdb The crystal structure of the murine class IA PI 3-kinase p110delta in complex with AS5. x-ray 2.49 A o35904 1043 677..1032 +2wxp pdb The crystal structure of the murine class IA PI 3-kinase p110delta in complex with GDC-0941. x-ray 2.3 A o35904 1043 677..1032 +2wxq pdb The crystal structure of the murine class IA PI 3-kinase p110delta in complex with AS15. x-ray 2.7 A o35904 1043 677..1032 +2wxr pdb The crystal structure of the murine class IA PI 3-kinase p110delta. x-ray 2.5 A o35904 1043 677..1032 +2wxv pdb Structure of CDK2-CYCLIN A with a Pyrazolo(4,3-h) quinazoline-3- carboxamide inhibitor x-ray 2.6 A;C p24941;p24941 298;298 ; 1..292;1..292 +2wzj pdb Catalytic and UBA domain of kinase MARK2/(Par-1) K82R, T208E double mutant x-ray 2.786 A;B;C;D;E;F o08679;o08679;o08679;o08679;o08679;o08679 722;722;722;722;722;722 ;;;;; 50..305;50..305;50..305;50..305;50..305;50..305 +2x0g pdb X-RAY STRUCTURE OF A DAP-KINASE CALMODULIN COMPLEX x-ray 2.2 A p53355 1430 6..291 +2x1n pdb Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design x-ray 2.75 A;C ; ; ; ; +2x2k pdb Crystal Structure of phosphorylated RET tyrosine kinase domain with inhibitor x-ray 2.6 A p07949 1114 699..1005 +2x2l pdb Crystal Structure of phosphorylated RET tyrosine kinase domain with inhibitor x-ray 2 A p07949 1114 699..1005 +2x2m pdb Crystal Structure of phosphorylated RET tyrosine kinase domain with inhibitor x-ray 2.5 A;B p07949;p07949 1114;1114 ; 699..1005;699..1005 +2x38 pdb The crystal structure of the murine class IA PI 3-kinase p110delta in complex with IC87114. x-ray 2.2 A o35904 1043 677..1032 +2x39 pdb Structure of 4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin- 4-yl)piperidine-4-carboxamide bound to PKB x-ray 1.93 A p31751 481 147..460 +2x4f pdb The Crystal Structure of the human myosin light chain kinase LOC340156. x-ray 2.67 A;B q86yv6;q86yv6 388;388 ; 107..367;107..367 +2x4z pdb Crystal Structure of the Human p21-Activated Kinase 4 in Complex with PF-03758309 x-ray 2.1 A o96013 591 323..578 +2x6d pdb Aurora-A bound to an inhibitor x-ray 2.796 A o14965 403 120..386 +2x6e pdb Aurora-A bound to an inhibitor x-ray 3.35 A o14965 403 120..386 +2x6f pdb THE CRYSTAL STRUCTURE OF THE DROSOPHILA CLASS III PI3-KINASE VPS34 IN COMPLEX WITH 3-METHYLADENINE x-ray 3.3 A;B q9w1m7;q9w1m7 949;949 ; 601..945;601..945 +2x6h pdb THE CRYSTAL STRUCTURE OF THE DROSOPHILA CLASS III PI3-KINASE VPS34 x-ray 2.9 A;B q9w1m7;q9w1m7 949;949 ; 601..945;601..945 +2x6i pdb THE CRYSTAL STRUCTURE OF THE DROSOPHILA CLASS III PI3-KINASE VPS34 IN COMPLEX WITH PIK-90 x-ray 3.4 A;B q9w1m7;q9w1m7 949;949 ; 601..945;601..945 +2x6j pdb THE CRYSTAL STRUCTURE OF THE DROSOPHILA CLASS III PI3-KINASE VPS34 IN COMPLEX WITH PIK-93 x-ray 3.5 A;B q9w1m7;q9w1m7 949;949 ; 601..945;601..945 +2x6k pdb THE CRYSTAL STRUCTURE OF THE DROSOPHILA CLASS III PI3-KINASE VPS34 IN COMPLEX WITH PI-103 x-ray 3.5 A;B q9w1m7;q9w1m7 949;949 ; 601..945;601..945 +2x7f pdb Crystal structure of the kinase domain of human Traf2- and Nck- interacting Kinase with Wee1Chk1 inhibitor x-ray 2.8 A;B;C;D;E q9uke5;q9uke5;q9uke5;q9uke5;q9uke5 1360;1360;1360;1360;1360 ;;;; 24..290;24..290;24..290;24..290;24..290 +2x7g pdb Structure of human serine-arginine-rich protein-specific kinase 2 (SRPK2) bound to purvalanol B x-ray 2.5 A p78362 688 68..687 +2x7o pdb Crystal structure of TGFbRI complexed with an indolinone inhibitor x-ray 3.7 A;B;C;D;E p36897;p36897;p36897;p36897;p36897 503;503;503;503;503 ;;;; 180..492;180..492;180..492;180..492;180..492 +2x81 pdb STRUCTURE OF AURORA A IN COMPLEX WITH MLN8054 x-ray 2.91 A o14965 403 120..386 +2x8d pdb Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration x-ray 1.9 A o14757 476 6..317 +2x8e pdb Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration x-ray 2.5 A o14757 476 6..317 +2x8i pdb Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration x-ray 1.92 A o14757 476 6..317 +2x9e pdb HUMAN MPS1 IN COMPLEX WITH NMS-P715 x-ray 3.1 A p33981 857 516..792 +2x9f pdb ephB4 kinase domain inhibitor complex x-ray 1.75 A p54760 987 609..886 +2xa4 pdb Inhibitors of Jak2 Kinase domain x-ray 2.04 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +2xb7 pdb Structure of Human Anaplastic Lymphoma Kinase in complex with NVP- TAE684 x-ray 2.5 A q9um73 1620 1089..1381 +2xba pdb Structure of Human Anaplastic Lymphoma Kinase in complex with PHA- E429 x-ray 1.95 A q9um73 1620 1089..1381 +2xbj pdb Crystal Structure of Chk2 in complex with an inhibitor x-ray 2.3 A o96017 543 213..500 +2xch pdb Crystal structure of PDK1 in complex with a pyrazoloquinazoline inhibitor x-ray 2 A o15530 556 79..400 +2xck pdb Crystal structure of PDK1 in complex with a pyrazoloquinazoline inhibitor x-ray 2.3 A o15530 556 79..400 +2xey pdb Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors x-ray 2.7 A o14757 476 6..317 +2xez pdb Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors x-ray 2.25 A o14757 476 6..317 +2xf0 pdb Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors x-ray 2.4 A o14757 476 6..317 +2xh5 pdb Structure of 4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4- yl)piperidin-4-amine bound to PKB x-ray 2.72 A p31751 481 147..460 +2xik pdb Structure of Human YSK1 (Yeast Sps1-Ste20-related Kinase 1) x-ray 1.97 A o00506 426 20..329 +2xir pdb Crystal structure of the VEGFR2 kinase domain in complex with PF- 00337210 (N,2-dimethyl-6-(7-(2-morpholinoethoxy)quinolin-4-yloxy) benzofuran-3-carboxamide) x-ray 1.5 A p35968 1356 815..1160 +2xix pdb Protein kinase Pim-1 in complex with fragment-1 from crystallographic fragment screen x-ray 2.4 A p11309 313 36..296 +2xiy pdb Protein kinase Pim-1 in complex with fragment-2 from crystallographic fragment screen x-ray 2.2 A p11309 313 36..296 +2xiz pdb Protein kinase Pim-1 in complex with fragment-3 from crystallographic fragment screen x-ray 2.21 A p11309 313 36..296 +2xj0 pdb Protein kinase Pim-1 in complex with fragment-4 from crystallographic fragment screen x-ray 3.1 A p11309 313 36..296 +2xj1 pdb Protein kinase Pim-1 in complex with small molecule inibitor x-ray 2.13 A p11309 313 36..296 +2xj2 pdb Protein kinase Pim-1 in complex with small molecule inhibitor x-ray 2.2 A p11309 313 36..296 +2xk3 pdb Structure of Nek2 bound to Aminopyrazine compound 35 x-ray 2.2 A p51955 445 5..280 +2xk4 pdb Structure of Nek2 bound to aminopyrazine compound 17 x-ray 2.1 A p51955 445 5..280 +2xk6 pdb Structure of Nek2 bound to aminopyrazine compound 36 x-ray 2.2 A p51955 445 5..280 +2xk7 pdb Structure of Nek2 bound to aminopyrazine compound 23 x-ray 1.992 A p51955 445 5..280 +2xk8 pdb Structure of Nek2 bound to aminopyrazine compound 15 x-ray 2.001 A p51955 445 5..280 +2xk9 pdb Structural analysis of checkpoint kinase 2 (Chk2) in complex with inhibitor PV1533 x-ray 2.35 A o96017 543 213..500 +2xkc pdb Structure of Nek2 bound to aminopyrazine compound 14 x-ray 2.5 A p51955 445 5..280 +2xkd pdb Structure of Nek2 bound to aminopyrazine compound 12 x-ray 1.96 A p51955 445 5..280 +2xke pdb Structure of Nek2 bound to Aminipyrazine Compound 5 x-ray 2.203 A p51955 445 5..280 +2xkf pdb Structure of Nek2 bound to aminopyrazine compound 2 x-ray 2.35 A p51955 445 5..280 +2xm8 pdb Co-crystal structure of a small molecule inhibitor bound to the kinase domain of Chk2 x-ray 3.4 A o96017 543 213..500 +2xm9 pdb Structure of a small molecule inhibitor with the kinase domain of Chk2 x-ray 2.5 A o96017 543 213..500 +2xmy pdb Discovery and Characterisation of 2-Anilino-4-(thiazol-5-yl) pyrimidine Transcriptional CDK Inhibitors as Anticancer Agents x-ray 1.9 A p24941 298 1..292 +2xnb pdb Discovery and Characterisation of 2-Anilino-4-(thiazol-5-yl) pyrimidine Transcriptional CDK Inhibitors as Anticancer Agents x-ray 1.85 A p24941 298 1..292 +2xne pdb Structure of Aurora-A bound to an imidazopyrazine inhibitor x-ray 2.8 A o14965 403 120..386 +2xng pdb Structure of Aurora-A bound to a selective imidazopyrazine inhibitor x-ray 2.605 A o14965 403 120..386 +2xnm pdb Structure of NEK2 bound to CCT x-ray 1.85 A p51955 445 5..280 +2xnn pdb Structure of Nek2 bound to CCT242430 x-ray 2.5 A p51955 445 5..280 +2xno pdb Structure of Nek2 bound to CCT243779 x-ray 1.98 A p51955 445 5..280 +2xnp pdb Structure of Nek2 bound to CCT244858 x-ray 1.98 A p51955 445 5..280 +2xp2 pdb Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (PF-02341066) x-ray 1.9 A q9um73 1620 1089..1381 +2xru pdb AURORA-A T288E COMPLEXED WITH PHA-828300 x-ray 2.9 A o14965 403 120..386 +2xrw pdb Linear binding motifs for JNK and for calcineurin antagonistically control the nuclear shuttling of NFAT4 x-ray 1.33 A p45983 427 12..357 +2xs0 pdb Linear binding motifs for JNK and for calcineurin antagonistically control the nuclear shuttling of NFAT4 x-ray 2.6 A p45983 427 12..357 +2xuu pdb Crystal structure of a DAP-kinase 1 mutant x-ray 1.8 A p53355 1430 6..291 +2xvd pdb ephB4 kinase domain inhibitor complex x-ray 1.7 A p54760 987 609..886 +2xyn pdb HUMAN ABL2 IN COMPLEX WITH AURORA KINASE INHIBITOR VX-680 x-ray 2.81 A;B;C p42684;p42684;p42684 1182;1182;1182 ;; 279..551;279..551;279..551 +2xyu pdb Crystal structure of EphA4 kinase domain in complex with VUF 12058 x-ray 2.117 A q03137 986 613..907 +2xzs pdb Death associated protein kinase 1 residues 1-312 x-ray 2 A;B p53355;p53355 1430;1430 ; 6..291;6..291 +2y0a pdb Structure of DAPK1 construct residues 1-304 x-ray 2.6 A p53355 1430 6..291 +2y3a pdb Crystal structure of p110beta in complex with icSH2 of p85beta and the drug GDC-0941 x-ray 3.3 A q8bti9 1064 700..1054 +2y4i pdb KSR2-MEK1 heterodimer x-ray 3.46 B;C q6vab6;p29678 950;393 ; 642..928;63..365 +2y4p pdb Dimeric structure of DAPK-1 catalytic domain x-ray 2.65 A;B;C;D p53355;p53355;p53355;p53355 1430;1430;1430;1430 ;;; 6..291;6..291;6..291;6..291 +2y6m pdb Crystal structure of EphA4 kinase domain x-ray 1.7 A q03137 986 613..907 +2y6o pdb Crystal structure of EphA4 kinase domain in complex with Dasatinib. x-ray 1.543 A q03137 986 613..907 +2y7j pdb Structure of human phosphorylase kinase, gamma 2 x-ray 2.5 A;B;C;D p15735;p15735;p15735;p15735 406;406;406;406 ;;; 17..317;17..317;17..317;17..317 +2y8o pdb Crystal structure of human p38alpha complexed with a MAPK docking peptide x-ray 1.95 A q16539 360 9..349 +2y9q pdb Crystal structure of human ERK2 complexed with a MAPK docking peptide x-ray 1.55 A p28482 360 19..322 +2ya9 pdb Crystal structure of the autoinhibited form of mouse DAPK2 x-ray 2.3 A;B q8vdf3;q8vdf3 370;370 ; 13..301;13..301 +2yaa pdb Crystal structure of the autoinhibited form of mouse DAPK2 in complex with ATP x-ray 2.3 A;B q8vdf3;q8vdf3 370;370 ; 13..301;13..301 +2yab pdb Crystal structure of the autoinhibited form of mouse DAPK2 in complex with AMP x-ray 1.9 A;B q8vdf3;q8vdf3 370;370 ; 13..301;13..301 +2yac pdb Crystal structure of Polo-like kinase 1 in complex with NMS-P937 x-ray 2.2 A p53350 603 51..338 +2yak pdb Structure of death-associated protein Kinase 1 (dapk1) in complex with a ruthenium octasporine ligand (OSV) x-ray 2.2 A p53355 1430 6..291 +2ycf pdb Crystal Structure of Checkpoint Kinase 2 in complex with Inhibitor PV1531 x-ray 1.77 A o96017 543 213..500 +2ycq pdb Crystal structure of checkpoint kinase 2 in complex with inhibitor PV1115 x-ray 2.05 A o96017 543 213..500 +2ycr pdb Crystal structure of checkpoint kinase 2 in complex with inhibitor PV976 x-ray 2.2 A o96017 543 213..500 +2ycs pdb Crystal structure of checkpoint kinase 2 in complex with PV788 x-ray 2.35 A o96017 543 213..500 +2ydi pdb Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas x-ray 1.6 A o14757 476 6..317 +2ydj pdb Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas x-ray 1.85 A;B o14757;o14757 476;476 ; 6..317;6..317 +2ydk pdb Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas x-ray 1.9 A o14757 476 6..317 +2yer pdb Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors x-ray 1.83 A o14757 476 6..317 +2yex pdb Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors x-ray 1.3 A o14757 476 6..317 +2yfx pdb Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib x-ray 1.7 A q9um73 1620 1089..1381 +2yhv pdb Structure of L1196M Mutant Anaplastic Lymphoma Kinase x-ray 1.9 A q9um73 1620 1089..1381 +2yiq pdb Structural analysis of checkpoint kinase 2 in complex with inhibitor PV1322 x-ray 1.89 A o96017 543 213..500 +2yir pdb Structural analysis of checkpoint kinase 2 in complex with inhibitor PV1352 x-ray 2.1 A o96017 543 213..500 +2yis pdb triazolopyridine inhibitors of p38 kinase. x-ray 2 A q16539 360 9..349 +2yit pdb Structural analysis of checkpoint kinase 2 in complex with PV1162, a novel inhibitor x-ray 2.2 A o96017 543 213..500 +2yiw pdb triazolopyridine inhibitors of p38 kinase x-ray 2 A q16539 360 9..349 +2yix pdb Triazolopyridine Inhibitors of p38 x-ray 2.3 A q16539 360 9..349 +2yiy pdb Crystal structure of compound 8 bound to TAK1-TAB x-ray 2.49 A q15750 504 +2yjr pdb Structure of F1174L Mutant Anaplastic Lymphoma Kinase x-ray 1.9 A q9um73 1620 1089..1381 +2yjs pdb Structure of C1156Y Mutant Anaplastic Lymphoma Kinase x-ray 1.9 A q9um73 1620 1089..1381 +2ym3 pdb Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors x-ray 2.007 A o14757 476 6..317 +2ym4 pdb Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors x-ray 2.35 A o14757 476 6..317 +2ym5 pdb Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors x-ray 2.03 A o14757 476 6..317 +2ym6 pdb Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors x-ray 2.01 A o14757 476 6..317 +2ym7 pdb Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors x-ray 1.81 A o14757 476 6..317 +2ym8 pdb Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors x-ray 2.07 A o14757 476 6..317 +2yn8 pdb ephB4 kinase domain inhibitor complex x-ray 2.11 A;B p54760;p54760 987;987 ; 609..886;609..886 +2ywp pdb Crystal Structure of CHK1 with a Urea Inhibitor x-ray 2.9 A o14757 476 6..317 +2yza pdb Crystal structure of kinase domain of Human 5'-AMP-activated protein kinase alpha-2 subunit mutant (T172D) x-ray 3.02 A p54646 552 13..269 +2z2w pdb Human Wee1 kinase complexed with inhibitor PF0335770 x-ray 2.22 A p30291 646 279..580 +2z60 pdb Crystal Structure of the T315I Mutant of Abl kinase bound with PPY-A x-ray 1.95 A p00520 1123 231..498 +2z7l pdb Unphosphorylated Mitogen Activated Protein Kinase ERK2 in Complex with (4-{[5-Carbamoyl-4-(3-Methylanilino)Pyrimidin 2-Yl]Amino}Phenyl)Acetic Acid x-ray 2.41 A p63086 358 17..320 +2z7q pdb Crystal structure of the N-terminal kinase domain of human RSK-1 bound to AMP-PCP x-ray 2 A q15418 735 60..381,400..719 +2z7r pdb Crystal Structure of the N-terminal Kinase Domain of Human RSK1 bound to Staurosporine x-ray 2 A q15418 735 60..381,400..719 +2z7s pdb Crystal Structure of the N-terminal Kinase Domain of Human RSK1 bound to Purvalnol A x-ray 2.1 A q15418 735 60..381,400..719 +2z8c pdb Phosphorylated insulin receptor tyrosine kinase in complex with (4-{[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino}phenyl)acetic acid x-ray 3.25 A p06213 1382 996..1290 +2zaz pdb Crystal structure of P38 in complex with 4-anilino quinoline inhibitor x-ray 1.8 A q16539 360 9..349 +2zb0 pdb Crystal structure of P38 in complex with biphenyl amide inhibitor x-ray 2.1 A q16539 360 9..349 +2zb1 pdb Crystal structure of P38 in complex with biphenyl amide inhibitor x-ray 2.5 A q16539 360 9..349 +2zdt pdb Crystal Structure of human JNK3 complexed with an isoquinolone inhibitor x-ray 2 A p53779 464 52..396 +2zdu pdb Crystal Structure of human JNK3 complexed with an isoquinolone inhibitor x-ray 2.5 A p53779 464 52..396 +2zjw pdb Crystal structure of human CK2 alpha complexed with Ellagic acid x-ray 2.4 A p68400 391 5..328 +2zm1 pdb Crystal structure of imidazo pyrazin 1 bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) x-ray 2.1 A p06239 509 231..500 +2zm3 pdb Complex Structure of Insulin-like Growth Factor Receptor and Isoquinolinedione Inhibitor x-ray 2.5 A;B;C;D p08069;p08069;p08069;p08069 1367;1367;1367;1367 ;;; 970..1264;970..1264;970..1264;970..1264 +2zm4 pdb Crystal structure of imidazo quinoxaline 1 bound to the kinase domain of human LCK, activated form (auto-phosphorylated on TYR394) x-ray 2.7 A p06239 509 231..500 +2zmc pdb Crystal structure of human mitotic checkpoint kinase Mps1 catalytic domain apo form x-ray 3.14 A p33981 857 516..792 +2zmd pdb Crystal structure of human Mps1 catalytic domain T686A mutant in complex with SP600125 inhibitor x-ray 2.88 A p33981 857 516..792 +2zoq pdb Structural dissection of human mitogen-activated kinase ERK1 x-ray 2.39 A;B p27361;p27361 379;379 ; 36..339;36..339 +2zv2 pdb Crystal structure of human calcium/calmodulin-dependent protein kinase kinase 2, beta, CaMKK2 kinase domain in complex with STO-609 x-ray 2.4 A q96rr4 588 153..484 +2zv7 pdb Lyn Tyrosine Kinase Domain, apo form x-ray 2.5 A p25911 512 234..500 +2zv8 pdb Lyn Tyrosine Kinase Domain-AMP-PNP complex x-ray 2.7 A p25911 512 234..500 +2zv9 pdb Lyn Tyrosine Kinase Domain-PP2 complex x-ray 2.76 A p25911 512 234..500 +2zva pdb Lyn Tyrosine Kinase Domain-Dasatinib complex x-ray 2.6 A p25911 512 234..500 +2zyb pdb Crystal structure of phenylimidazo pyrazin 2 bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) x-ray 2.55 A p06239 509 231..500 +3a2c pdb Crystal structure of a pyrazolopyrimidine inhibitor complex bound to MAPKAP Kinase-2 (MK2) x-ray 2.9 A;B;C;D;E;F;G;H;I;J;K;L p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137 400;400;400;400;400;400;400;400;400;400;400;400 ;;;;;;;;;;; 59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369 +3a4o pdb Lyn kinase domain x-ray 3 X p07948 512 234..500 +3a4p pdb human c-MET kinase domain complexed with 6-benzyloxyquinoline inhibitor x-ray 2.54 A p08581 1390 1079..1341 +3a60 pdb Crystal structure of unphosphorylated p70S6K1 (Form I) x-ray 2.8 A;B p23443;p23443 525;525 ; 86..409;86..409 +3a61 pdb Crystal structure of unphosphorylated p70S6K1 (Form II) x-ray 3.43 A p23443 525 86..409 +3a62 pdb Crystal structure of phosphorylated p70S6K1 x-ray 2.35 A p23443 525 86..409 +3a7f pdb Human MST3 kinase x-ray 1.55 A q9y6e0 443 36..320 +3a7g pdb Human MST3 kinase x-ray 2 A;B q9y6e0;q9y6e0 443;443 ; 36..320;36..320 +3a7h pdb Human MST3 kinase in complex with ATP x-ray 1.96 A;B q9y6e0;q9y6e0 443;443 ; 36..320;36..320 +3a7i pdb Human MST3 kinase in complex with adenine x-ray 1.45 A q9y6e0 443 36..320 +3a7j pdb Human MST3 kinase in complex with MnADP x-ray 1.5 A q9y6e0 443 36..320 +3a8w pdb Crystal Structure of PKCiota kinase domain x-ray 2.1 A;B p41743;p41743 596;596 ; 252..578;252..578 +3a8x pdb Crystal Structure of PKCiota kinase domain x-ray 2 A;B p41743;p41743 596;596 ; 252..578;252..578 +3a99 pdb Structure of PIM-1 kinase crystallized in the presence of P27KIP1 Carboxy-terminal peptide x-ray 1.6 A p11309 313 36..296 +3ac1 pdb Crystal structure of pyrazin derivative bound to the kinase domain of Human LCK, (Auto-phosphorylated on TYR394) x-ray 1.99 A p06239 509 231..500 +3ac2 pdb Crystal structure of pyrazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) x-ray 2.1 A p06239 509 231..500 +3ac3 pdb Crystal structure of pyrazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) x-ray 2.55 A p06239 509 231..500 +3ac4 pdb Crystal structure of triazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) x-ray 2.7 A p06239 509 231..500 +3ac5 pdb Crystal structure of triazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) x-ray 2.5 A p06239 509 231..500 +3ac8 pdb Crystal structure of pyrazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) x-ray 2.3 A p06239 509 231..500 +3acj pdb Crystal structure of imidazo pyrimidine derivative bound to the kinase domain of human LCK, (Auto-phosphorylated on TYR394) x-ray 2.2 A p06239 509 231..500 +3ack pdb Crystal structure of Pyrrolo pyrazine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) x-ray 2.6 A p06239 509 231..500 +3ad4 pdb Crystal Structure of Methoxy Benzofuran Derivative bound to the Kinase domain of human LCK, (auto-phosphorylated on TYR394) x-ray 2.2 A p06239 509 231..500 +3ad5 pdb Crystal structure of Triazolone derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) x-ray 2 A p06239 509 231..500 +3ad6 pdb Crystal structure of Pyrazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) x-ray 2.15 A p06239 509 231..500 +3ag9 pdb Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1012 x-ray 2 A;B p00517;p00517 351;351 ; 32..339;32..339 +3agl pdb Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1039 x-ray 2.1 A;B p17612;p17612 351;351 ; 30..339;30..339 +3agm pdb Complex of PKA with the bisubstrate protein kinase inhibitor ARC-670 x-ray 2 A +3aln pdb Crystal Structure of human non-phosphorylated MKK4 kinase domain complexed with AMP-PNP x-ray 2.3 A;B;C p45985;p45985;p45985 399;399;399 ;; 93..384;93..384;93..384 +3alo pdb Crystal structure of human non-phosphorylated MKK4 kinase domain ternary complex with AMP-PNP and p38 peptide x-ray 2.6 A +3ama pdb Protein kinase A sixfold mutant model of Aurora B with inhibitor JNJ-7706621 x-ray 1.75 A p17612 351 30..339 +3amb pdb Protein kinase A sixfold mutant model of Aurora B with inhibitor VX-680 x-ray 2.25 A p17612 351 30..339 +3amy pdb Crystal structure of human CK2 alpha complexed with apigenin x-ray 2.3 A p68400 391 5..328 +3anq pdb human DYRK1A/inhibitor complex x-ray 2.6 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +3anr pdb human DYRK1A/harmine complex x-ray 2.6 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +3aox pdb X-ray crystal structure of human anaplastic lymphoma kinase in complex with CH5424802 x-ray 1.75 A q9um73 1620 1089..1381 +3apc pdb Crystal structure of human PI3K-gamma in complex with CH5132799 x-ray 2.544 A p48736 1102 728..1089 +3apd pdb Crystal structure of human PI3K-gamma in complex with CH5108134 x-ray 2.55 A p48736 1102 728..1089 +3apf pdb Crystal structure of human PI3K-gamma in complex with CH5039699 x-ray 2.82 A p48736 1102 728..1089 +3aqv pdb Human AMP-activated protein kinase alpha 2 subunit kinase domain (T172D) complexed with compound C x-ray 2.08 A p54646 552 13..269 +3at2 pdb Crystal structure of CK2alpha x-ray 1.6 A p68400 391 5..328 +3at3 pdb Crystal structure of CK2alpha with pyradine derivative x-ray 2.6 A p68400 391 5..328 +3at4 pdb Crystal structure of CK2alpha with pyradine derivertive x-ray 2.2 A p68400 391 5..328 +3ats pdb Crystal structure of Rv3168 x-ray 1.67 A p9wi99 378 30..333 +3att pdb Crystal structure of Rv3168 with ATP x-ray 2 A p9wi99 378 30..333 +3axw pdb Crystal structure of human CK2alpha complexed with a potent inhibitor x-ray 2.5 A p68400 391 5..328 +3b2t pdb Structure of phosphotransferase x-ray 1.8 A;B p21802;p21802 821;821 ; 471..757;471..757 +3b2w pdb Crystal structure of pyrimidine amide 11 bound to Lck x-ray 2.3 A p06239 509 231..500 +3b8q pdb Crystal structure of the VEGFR2 kinase domain in complex with a naphthamide inhibitor x-ray 2.75 A;B p35968;p35968 1356;1356 ; 815..1160;815..1160 +3b8r pdb Crystal structure of the VEGFR2 kinase domain in complex with a naphthamide inhibitor x-ray 2.7 A;B p35968;p35968 1356;1356 ; 815..1160;815..1160 +3bbt pdb crystal structure of the ErbB4 kinase in complex with lapatinib x-ray 2.8 B;D q15303;q15303 1308;1308 ; 715..1007;715..1007 +3bbw pdb crystal structure of the ErbB4 kinase in its inactive conformation x-ray 4 A;B q15303;q15303 1308;1308 ; 715..1007;715..1007 +3bce pdb Crystal structure of the ErbB4 kinase x-ray 2.5 A;B;C q15303;q15303;q15303 1308;1308;1308 ;; 715..1007;715..1007;715..1007 +3be2 pdb Crystal structure of the VEGFR2 kinase domain in complex with a benzamide inhibitor x-ray 1.75 A p35968 1356 815..1160 +3be9 pdb Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities x-ray 2 A p28523 332 11..323 +3bea pdb cFMS tyrosine kinase (tie2 KID) in complex with a pyrimidinopyridone inhibitor x-ray 2.02 A p07333 972 551..909 +3beg pdb Crystal structure of SR protein kinase 1 complexed to its substrate ASF/SF2 x-ray 2.9 A q96sb4 655 67..654 +3bel pdb X-ray structure of EGFR in complex with oxime inhibitor x-ray 2.3 A p00533 1210 708..1003 +3bgp pdb Human Pim-1 complexed with a benzoisoxazole inhibitor VX1 x-ray 2.8 A p11309 313 36..296 +3bgq pdb Human Pim-1 kinase in complex with an triazolo pyridazine inhibitor VX2 x-ray 2 A p11309 313 36..296 +3bgz pdb Human Pim-1 kinase in complex with diphenyl indole inhibitor VX3 x-ray 2.4 A p11309 313 36..296 +3bhh pdb Crystal structure of human calcium/calmodulin-dependent protein kinase IIB isoform 1 (CAMK2B) x-ray 2.4 A;B;C;D q13554;q13554;q13554;q13554 666;666;666;666 ;;; 10..273;10..273;10..273;10..273 +3bht pdb Structure of phosphorylated Thr160 CDK2/cyclin A in complex with the inhibitor meriolin 3 x-ray 2 A;C p24941;p24941 298;298 ; 1..292;1..292 +3bhu pdb Structure of phosphorylated Thr160 CDK2/cyclin A in complex with the inhibitor meriolin 5 x-ray 2.3 A;C p24941;p24941 298;298 ; 1..292;1..292 +3bhv pdb Structure of phosphorylated Thr160 CDK2/cyclin A in complex with the inhibitor variolin B x-ray 2.1 A;C p24941;p24941 298;298 ; 1..292;1..292 +3bhy pdb Crystal structure of human death associated protein kinase 3 (DAPK3) in complex with a beta-carboline ligand x-ray 1.24 A o43293 454 6..313 +3bi6 pdb Wee1 kinase complex with inhibitor PD352396 x-ray 2.2 A p30291 646 279..580 +3biz pdb Wee1 kinase complex with inhibitor PD331618 x-ray 2.2 A p30291 646 279..580 +3bkb pdb Crystal structure of human Feline Sarcoma Viral Oncogene Homologue (v-FES) x-ray 1.78 A p07332 822 549..818 +3blh pdb Crystal Structure of Human CDK9/cyclinT1 x-ray 2.48 A p50750 372 12..321 +3blq pdb Crystal Structure of Human CDK9/cyclinT1 in Complex with ATP x-ray 2.9 A p50750 372 12..321 +3blr pdb Crystal Structure of Human CDK9/cyclinT1 in complex with Flavopiridol x-ray 2.8 A p50750 372 12..321 +3bpr pdb Crystal structure of catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor C52 x-ray 2.8 A;B;C;D q12866;q12866;q12866;q12866 999;999;999;999 ;;; 578..872;578..872;578..872;578..872 +3bqc pdb High pH-value crystal structure of emodin in complex with the catalytic subunit of protein kinase CK2 x-ray 1.5 A p68400 391 5..328 +3bqr pdb Crystal structure of human death associated protein kinase 3 (DAPK3) in complex with an imidazo-pyridazine ligand x-ray 1.75 A o43293 454 6..313 +3brb pdb Crystal structure of catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with ADP x-ray 1.9 A;B q12866;q12866 999;999 ; 578..872;578..872 +3bu3 pdb Crystal structure of the insulin receptor kinase in complex with IRS2 KRLB peptide x-ray 1.65 A p06213 1382 996..1290 +3bu5 pdb Crystal structure of the insulin receptor kinase in complex with IRS2 KRLB peptide and ATP x-ray 2.1 A p06213 1382 996..1290 +3bu6 pdb Crystal structure of the insulin receptor kinase in complex with IRS2 KRLB phosphopeptide x-ray 1.95 A p06213 1382 996..1290 +3bv2 pdb Morpholino pyrrolotriazine P38 Alpha map kinase inhibitor compound 30 x-ray 2.4 A q16539 360 9..349 +3bv3 pdb Morpholino pyrrolotriazine P38 Alpha Map Kinase inhibitor compound 2 x-ray 2.59 A q16539 360 9..349 +3bwf pdb Crystal structure of the human Pim1 in complex with an osmium compound x-ray 2.35 A p11309 313 36..296 +3bwj pdb Complex of PKA with the bisubstrate protein kinase inhibitor lead compound Arc-1034 x-ray 2.3 A p00517 351 32..339 +3bx5 pdb P38 alpha map kinase complexed with BMS-640994 x-ray 2.4 A q16539 360 9..349 +3bym pdb X-ray co-crystal structure aminobenzimidazole triazine 1 bound to Lck x-ray 2 A p06239 509 231..500 +3byo pdb X-Ray co-crystal structure of 2-amino-6-phenylpyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one 25 bound to Lck x-ray 2 A p06239 509 231..500 +3bys pdb co-crystal structure of Lck and aminopyrimidine amide 10b x-ray 2.2 A p06239 509 231..500 +3byu pdb co-crystal structure of Lck and aminopyrimidine reverse amide 23 x-ray 2.3 A p06239 509 231..500 +3byv pdb Crystal structure of Toxoplasma gondii specific rhoptry antigen kinase domain x-ray 1.8 A o15693 575 270..557 +3bz3 pdb Crystal Structure Analysis of Focal Adhesion Kinase with a Methanesulfonamide Diaminopyrimidine Inhibitor x-ray 2.2 A q05397 1052 409..693 +3c0g pdb CASK CaM-Kinase Domain- 3'-AMP complex, P1 form x-ray 2.19 A;B o14936;o14936 926;926 ; 7..292;7..292 +3c0h pdb CASK CaM-Kinase Domain- AMPPNP complex, P1 form x-ray 2.3 A;B o14936;o14936 926;926 ; 7..292;7..292 +3c0i pdb CASK CaM-Kinase Domain- 3'-AMP complex, P212121 form x-ray 1.85 A o14936 926 7..292 +3c13 pdb Low pH-value crystal structure of emodin in complex with the catalytic subunit of protein kinase CK2 x-ray 1.95 A p68400 391 5..328 +3c1x pdb Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor c-MET in complex with a Pyrrolotriazine based inhibitor x-ray 2.17 A p08581 1390 1079..1341 +3c4c pdb B-Raf Kinase in Complex with PLX4720 x-ray 2.57 A;B p15056;p15056 766;766 ; 449..717;449..717 +3c4e pdb Pim-1 Kinase Domain in Complex with 3-aminophenyl-7-azaindole x-ray 1.98 A;B;C;D p11309;p11309;p11309;p11309 313;313;313;313 ;;; 36..296;36..296;36..296;36..296 +3c4f pdb FGFR TYROSINE KINASE DOMAIN IN COMPLEX WITH 3-(3-methoxybenzyl)-7-azaindole x-ray 2.07 A;B p11362;p11362 822;822 ; 468..754;468..754 +3c4w pdb Crystal Structure of G protein coupled receptor kinase 1 bound to ATP and magnesium chloride at 2.7A x-ray 2.7 A;B p28327;p28327 561;561 ; 187..529;187..529 +3c4x pdb Crystal Structure of G protein coupled receptor kinase 1 bound to ATP and magnesium chloride at 2.9A x-ray 2.9 A;B p28327;p28327 561;561 ; 187..529;187..529 +3c4y pdb Crystal Structure of Apo form of G protein coupled receptor kinase 1 at 7.51A x-ray 7.509 A;B p28327;p28327 561;561 ; 187..529;187..529 +3c4z pdb Crystal structure of G protein coupled receptor kinase 1 bound to ADP and magnesium chloride at 1.84A x-ray 1.84 A p28327 561 187..529 +3c50 pdb Crystal Structure of G protein coupled receptor kinase 1 bound to ADP and magnesium chloride at 2.6A x-ray 2.6 A;B p28327;p28327 561;561 ; 187..529;187..529 +3c51 pdb Crystal structure of G protein coupled receptor kinase 1 bound to ADP and magnesium chloride at 3.55A x-ray 3.55 A;B p28327;p28327 561;561 ; 187..529;187..529 +3c5i pdb Crystal structure of Plasmodium knowlesi choline kinase, PKH_134520 x-ray 2.2 A;B;C;D ;;; ;;; ;;; ;;; +3c5u pdb P38 ALPHA map kinase complexed with a benzothiazole based inhibitor x-ray 2.8 A q16539 360 9..349 +3c7q pdb Structure of VEGFR2 kinase domain in complex with BIBF1120 x-ray 2.1 A p35968 1356 815..1160 +3c9w pdb Crystal Structure of ERK-2 with hypothemycin covalently bound x-ray 2.5 A;B p63086;p63086 358;358 ; 17..320;17..320 +3cbl pdb Crystal structure of human feline sarcoma viral oncogene homologue (v-FES) in complex with staurosporine and a consensus peptide x-ray 1.75 A +3cc6 pdb Crystal structure of kinase domain of protein tyrosine kinase 2 beta (PTK2B) x-ray 1.6 A q14289 1009 417..694 +3ccn pdb X-ray structure of c-Met with triazolopyridazine inhibitor. x-ray 1.9 A p08581 1390 1079..1341 +3cd3 pdb Crystal structure of phosphorylated human feline sarcoma viral oncogene homologue (v-FES) in complex with staurosporine and a consensus peptide x-ray 1.98 A +3cd8 pdb X-ray Structure of c-Met with triazolopyridazine Inhibitor. x-ray 2 A p08581 1390 1079..1341 +3ce3 pdb Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor C-MET in complex with a Pyrrolopyridinepyridone based inhibitor x-ray 2.4 A p08581 1390 1079..1341 +3cek pdb Crystal structure of human dual specificity protein kinase (TTK) x-ray 2.3 A p33981 857 516..792 +3cgf pdb IRAK-4 Inhibitors (Part II)- A structure based assessment of imidazo[1,2 a]pyridine binding x-ray 3 A p53779 464 52..396 +3cgo pdb IRAK-4 Inhibitors (Part II)- A structure based assessment of imidazo[1,2 a]pyridine binding x-ray 3 A p53779 464 52..396 +3cik pdb Human GRK2 in Complex with Gbetagamma subunits x-ray 2.75 A p25098 689 187..532 +3cjf pdb Crystal structure of VEGFR2 in complex with a 3,4,5-trimethoxy aniline containing pyrimidine x-ray 2.15 A p35968 1356 815..1160 +3cjg pdb Crystal structure of VEGFR2 in complex with a 3,4,5-trimethoxy aniline containing pyrimidine x-ray 2.25 A p35968 1356 815..1160 +3ckw pdb Crystal structure of sterile 20-like kinase 3 (MST3, STK24) x-ray 1.96 A q9y6e0 443 36..320 +3ckx pdb Crystal structure of sterile 20-like kinase 3 (MST3, STK24) in complex with staurosporine x-ray 2.7 A q9y6e0 443 36..320 +3cly pdb Crystal Structure of FGF Receptor 2 (FGFR2) Kinase Domains Trapped in Trans-Phosphorylation Reaction x-ray 2 A p21802 821 471..757 +3coh pdb Crystal structure of Aurora-A in complex with a pentacyclic inhibitor x-ray 2.7 A;B o14965;o14965 403;403 ; 120..386;120..386 +3coi pdb Crystal structure of p38delta kinase x-ray 2.09 A o15264 365 19..314 +3cok pdb Crystal structure of PLK4 kinase x-ray 2.25 A;B o00444;o00444 970;970 ; 9..266;9..266 +3com pdb Crystal structure of Mst1 kinase x-ray 2.2 A;B q13043;q13043 487;487 ; 27..285;27..285 +3cp9 pdb Crystal structure of the VEGFR2 kinase domain in complex with a pyridone inhibitor x-ray 2.5 A;B p35968;p35968 1356;1356 ; 815..1160;815..1160 +3cpb pdb Crystal structure of the VEGFR2 kinase domain in complex with a bisamide inhibitor x-ray 2.7 A;B p35968;p35968 1356;1356 ; 815..1160;815..1160 +3cpc pdb Crystal structure of the VEGFR2 kinase domain in complex with a pyridone inhibitor x-ray 2.4 A;B p35968;p35968 1356;1356 ; 815..1160;815..1160 +3cqe pdb Wee1 kinase complex with inhibitor PD074291 x-ray 2.5 A p30291 646 279..580 +3cqu pdb Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor x-ray 2.2 A p31749 480 145..459 +3cqw pdb Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor x-ray 2 A p31749 480 145..459 +3cr0 pdb Wee1 kinase complex with inhibitor PD259_809 x-ray 2.3 A p30291 646 279..580 +3cs9 pdb Human ABL kinase in complex with nilotinib x-ray 2.21 A;B;C;D p00519;p00519;p00519;p00519 1130;1130;1130;1130 ;;; 231..498;231..498;231..498;231..498 +3csf pdb Crystal structure of PI3K p110gamma catalytical domain in complex with organoruthenium inhibitor DW2 x-ray 2.8 A p48736 1102 728..1089 +3cst pdb Crystal structure of PI3K p110gamma catalytical domain in complex with organoruthenium inhibitor E5E2 x-ray 3.2 A p48736 1102 728..1089 +3csv pdb Crystal structure of a putative aminoglycoside phosphotransferase (YP_614837.1) from Silicibacter sp. TM1040 at 2.15 A resolution x-ray 2.15 A q1gcp1 332 5..310 +3cth pdb Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor c-met in complex with a aminopyridine based inhibitor x-ray 2.3 A p08581 1390 1079..1341 +3ctj pdb Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor c-met in complex with a aminopyridine based inhibitor x-ray 2.5 A p08581 1390 1079..1341 +3ctq pdb Structure of MAP kinase p38 in complex with a 1-o-tolyl-1,2,3-triazole-4-carboxamide x-ray 1.95 A q16539 360 9..349 +3cxw pdb Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a beta carboline ligand I x-ray 2.1 A +3cy2 pdb Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a beta carboline ligand II x-ray 2.01 A +3cy3 pdb Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and the JNK inhibitor V x-ray 2.15 A +3d0e pdb Crystal structure of human Akt2 in complex with GSK690693 x-ray 2 A;B p31751;p31751 481;481 ; 147..460;147..460 +3d14 pdb Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)-ethyl]- thiazol-2-yl}-3-(3-trifluoromethyl-phenyl)-urea x-ray 1.9 A p97477 395 110..378 +3d15 pdb Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-(3-chloro-phenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)- ethyl]-thiazol-2-yl}-urea [SNS-314] x-ray 2.3 A p97477 395 110..378 +3d2i pdb Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-{5-[2-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-ylamino)-ethyl]-thiazol-2-yl}-3-(3-trifluoromethyl-phenyl)-urea x-ray 2.9 A p97477 395 110..378 +3d2k pdb Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with [7-(2-{2-[3-(3-chloro-phenyl)-ureido]-thiazol-5-yl}-ethylamino)-pyrazolo[4,3-d]pyrimidin-1-yl]-acetic acid x-ray 2.5 A p97477 395 110..378 +3d4q pdb Pyrazole-based inhibitors of B-Raf kinase x-ray 2.8 A;B p15056;p15056 766;766 ; 449..717;449..717 +3d5u pdb Crystal structure of a wildtype Polo-like kinase 1 (Plk1) catalytic domain. x-ray 2.8 A q6drk7 595 35..322 +3d5v pdb Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain. x-ray 2.4 A q6drk7 595 35..322 +3d5w pdb Crystal structure of a phosphorylated Polo-like kinase 1 (Plk1) catalytic domain in complex with ADP. x-ray 2.6 A q4kmi8 595 35..322 +3d5x pdb Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with wortmannin. x-ray 2.8 A q4kmi8 595 35..322 +3d7t pdb Structural basis for the recognition of c-Src by its inactivator Csk x-ray 2.899 A;B p41240;p00523 450;533 ; 182..446;256..526 +3d7u pdb Structural basis for the recognition of c-Src by its inactivator Csk x-ray 4.111 A;B;C;D p41240;p00523;p41240;p00523 450;533;450;533 ;;; 182..446;256..526;182..446;256..526 +3d7z pdb Crystal Structure of P38 Kinase in Complex with a biphenyl amide inhibitor x-ray 2.1 A q16539 360 9..349 +3d83 pdb Crystal structure of P38 kinase in complex with a biphenyl amide inhibitor x-ray 1.9 A q16539 360 9..349 +3d94 pdb Crystal structure of the insulin-like growth factor-1 receptor kinase in complex with PQIP x-ray 2.3 A p08069 1367 970..1264 +3d9v pdb CRYSTAL STRUCTURE OF ROCK I BOUND TO H-1152P A DI-METHYLATED VARIANT OF FASUDIL x-ray 3.3 A;B q13464;q13464 1354;1354 ; 73..413;73..413 +3da6 pdb Crystal Structure of human JNK3 complexed with N-(3-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine x-ray 2 A p53779 464 52..396 +3dae pdb Crystal structure of phosphorylated SNF1 kinase domain x-ray 2.899 A;B p06782;p06782 633;633 ; 52..307;52..307 +3daj pdb Crystal structure of Aurora A complexed with an inhibitor discovered through site-directed dynamic tethering x-ray 2 A p97477 395 110..378 +3dak pdb Crystal Structure of Domain-Swapped OSR1 kinase domain x-ray 2.25 A;B;C;D o95747;o95747;o95747;o95747 527;527;527;527 ;;; 8..310;8..310;8..310;8..310 +3db6 pdb Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 902 x-ray 2.85 A q4kmi8 595 35..322 +3db8 pdb Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 041 x-ray 3.15 A q4kmi8 595 35..322 +3dbc pdb Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 257 x-ray 3.35 A q4kmi8 595 35..322 +3dbd pdb Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 094 x-ray 3.05 A q4kmi8 595 35..322 +3dbe pdb Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 557 x-ray 3.32 A q4kmi8 595 35..322 +3dbf pdb Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 562 x-ray 3.2 A q4kmi8 595 35..322 +3dbq pdb Crystal structure of TTK kinase domain x-ray 2.7 A p33981 857 516..792 +3dbs pdb Structure of PI3K gamma in complex with GDC0941 x-ray 2.8 A p48736 1102 728..1089 +3dcv pdb Crystal structure of human Pim1 kinase complexed with 4-(4-hydroxy-3-methyl-phenyl)-6-phenylpyrimidin-2(1H)-one x-ray 2.7 A p11309 313 36..296 +3ddp pdb Structure of phosphorylated Thr160 CDK2/cyclin A in complex with the inhibitor CR8 x-ray 2.7 A;C p24941;p24941 298;298 ; 1..292;1..292 +3ddq pdb Structure of phosphorylated Thr160 CDK2/cyclin A in complex with the inhibitor roscovitine x-ray 1.8 A;C p24941;p24941 298;298 ; 1..292;1..292 +3dfa pdb Crystal structure of kinase domain of calcium-dependent protein kinase cgd3_920 from Cryptosporidium parvum x-ray 2.45 A a3fq16 538 69..348 +3dfc pdb Crystal structure of a glycine-rich loop mutant of the death associated protein kinase catalytic domain with AMPPNP x-ray 1.9 B p53355 1430 6..291 +3dgk pdb Crystal structure of a glycine-rich loop mutant of the death associated protein kinase catalytic domain x-ray 1.7 A p53355 1430 6..291 +3dj5 pdb Crystal structure of the mouse Aurora-A catalytic domain (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with Compound 290. x-ray 1.8 A p97477 395 110..378 +3dj6 pdb Crystal structure of the mouse Aurora-A catalytic domain (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with Compound 823. x-ray 1.7 A p97477 395 110..378 +3dj7 pdb Crystal structure of the mouse Aurora-A catalytic domain (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with Compound 130. x-ray 2.8 A p97477 395 110..378 +3dk3 pdb Crystal structure of mutant ABL kinase domain in complex with small molecule fragment x-ray 2.02 A;B p00520;p00520 1123;1123 ; 231..498;231..498 +3dk6 pdb Crystal structure of mutant ABL kinase domain in complex with small molecule fragment x-ray 2.02 A;B p00520;p00520 1123;1123 ; 231..498;231..498 +3dk7 pdb Crystal structure of mutant ABL kinase domain in complex with small molecule fragment x-ray 2.01 A;B p00520;p00520 1123;1123 ; 231..498;231..498 +3dkc pdb Structure of MET receptor tyrosine kinase in complex with ATP x-ray 1.52 A p08581 1390 1079..1341 +3dkf pdb Structure of MET receptor tyrosine kinase in complex with inhibitor SGX-523 x-ray 1.8 A p08581 1390 1079..1341 +3dkg pdb Structure of Mutant(Y1248L) MET receptor tyrosine kinase in complex with inhibitor SGX-523 x-ray 1.91 A p08581 1390 1079..1341 +3dko pdb Complex between the kinase domain of human ephrin type-a receptor 7 (epha7) and inhibitor alw-ii-49-7 x-ray 2 A q15375 998 626..925 +3dls pdb Crystal structure of human PAS kinase bound to ADP x-ray 2.3 A;B;C;D;E;F q96rg2;q96rg2;q96rg2;q96rg2;q96rg2;q96rg2 1323;1323;1323;1323;1323;1323 ;;;;; 997..1275;997..1275;997..1275;997..1275;997..1275;997..1275 +3dlz pdb Crystal structure of human haspin in complex with AMP x-ray 1.85 A q8tf76 798 474..698 +3dnd pdb cAMP-dependent protein kinase PKA catalytic subunit with PKI-5-24 x-ray 2.26 A p00517 351 32..339 +3dne pdb cAMP-dependent protein kinase PKA catalytic subunit with PKI-5-24 x-ray 2 A p00517 351 32..339 +3dog pdb Structure of Thr 160 phosphorylated CDK2/cyclin A in complex with the inhibitor N-&-N1 x-ray 2.7 A;C p24941;p24941 298;298 ; 1..292;1..292 +3dpd pdb Achieving multi-isoform PI3K inhibition in a series of substituted 3,4-Dihydro-2H-benzo[1,4]oxazines x-ray 2.85 A p48736 1102 728..1089 +3dpk pdb cFMS tyrosine kinase in complex with a pyridopyrimidinone inhibitor x-ray 1.95 A p07333 972 551..909 +3dqw pdb c-Src kinase domain Thr338Ile mutant in complex with ATPgS x-ray 2.017 A;B;C;D p00523;p00523;p00523;p00523 533;533;533;533 ;;; 256..526;256..526;256..526;256..526 +3dqx pdb chicken c-Src kinase domain in complex with ATPgS x-ray 2.3 A;B p00523;p00523 533;533 ; 256..526;256..526 +3ds6 pdb P38 complex with a phthalazine inhibitor x-ray 2.9 A;B;C;D q16539;q16539;q16539;q16539 360;360;360;360 ;;; 9..349;9..349;9..349;9..349 +3dt1 pdb P38 Complexed with a quinazoline inhibitor x-ray 2.8 A q16539 360 9..349 +3dtc pdb Crystal structure of mixed-lineage kinase MLK1 complexed with compound 16 x-ray 2.6 A p80192 1104 120..403 +3dtw pdb Crystal structure of the VEGFR2 kinase domain in complex with a benzisoxazole inhibitor x-ray 2.9 A;B p35968;p35968 1356;1356 ; 815..1160;815..1160 +3du8 pdb Crystal structure of GSK-3 beta in complex with NMS-869553A x-ray 2.2 A;B p49841;p49841 420;420 ; 55..377;55..377 +3dv3 pdb MEK1 with PF-04622664 Bound x-ray 2.3 A q02750 393 63..365 +3dxn pdb Crystal structure of the calcium-dependent kinase from toxoplasma gondii, 541.m00134, kinase domain. x-ray 2.17 A q3hnm6 537 55..338 +3dxp pdb Crystal structure of a putative aminoglycoside phosphotransferase (reut_a1007) from ralstonia eutropha jmp134 at 2.32 A resolution x-ray 2.32 A q473p7 358 20..354 +3dxq pdb Crystal structure of choline/ethanolamine kinase family protein (NP_106042.1) from MESORHIZOBIUM LOTI at 2.55 A resolution x-ray 2.55 A;B q98bz3;q98bz3 300;300 ; 27..282;27..282 +3dy7 pdb X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP x-ray 2.7 A q02750 393 63..365 +3dzo pdb Crystal structure of a rhoptry kinase from toxoplasma gondii x-ray 1.8 A q06ak3 257 73..239 +3dzq pdb Human EphA3 kinase domain in complex with inhibitor AWL-II-38.3 x-ray 1.75 A p29320 983 614..915 +3e3b pdb Crystal structure of catalytic subunit of human protein kinase CK2alpha prime with a potent indazole-derivative inhibitor x-ray 3.2 X p19784 350 13..330 +3e3p pdb Glycogen synthase kinase from Leishmania major x-ray 2 A;B q4qe15;q4qe15 355;355 ; 16..319;16..319 +3e5a pdb Crystal structure of Aurora A in complex with VX-680 and TPX2 x-ray 2.3 A o14965 403 120..386 +3e62 pdb Fragment based discovery of JAK-2 inhibitors x-ray 1.922 A o60674 1132 522..814,842..1119 +3e63 pdb Fragment based discovery of JAK-2 inhibitors x-ray 1.9 A o60674 1132 522..814,842..1119 +3e64 pdb Fragment based discovery of JAK-2 inhibitors x-ray 1.8 A o60674 1132 522..814,842..1119 +3e7o pdb Crystal Structure of JNK2 x-ray 2.14 A;B p45984;p45984 424;424 ; 13..356;13..356 +3e7v pdb Crystal Structure of Human Haspin with a pyrazolo-pyrimidine ligand x-ray 2 A q8tf76 798 474..698 +3e87 pdb Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors x-ray 2.3 A;B p31751;p31751 481;481 ; 147..460;147..460 +3e88 pdb Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors x-ray 2.5 A;B p31751;p31751 481;481 ; 147..460;147..460 +3e8c pdb Crystal structures of the kinase domain of PKA in complex with ATP-competitive inhibitors x-ray 2.2 A;B;C;D;E;F p00517;p00517;p00517;p00517;p00517;p00517 351;351;351;351;351;351 ;;;;; 32..339;32..339;32..339;32..339;32..339;32..339 +3e8d pdb Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors x-ray 2.7 A;B p31751;p31751 481;481 ; 147..460;147..460 +3e8e pdb Crystal structures of the kinase domain of PKA in complex with ATP-competitive inhibitors x-ray 2 A;B;E;I;L;P p00517;p00517;p00517;p00517;p00517;p00517 351;351;351;351;351;351 ;;;;; 32..339;32..339;32..339;32..339;32..339;32..339 +3e8n pdb X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) complexed with a potent inhibitor RDEA119 and MgATP x-ray 2.5 A q02750 393 63..365 +3e92 pdb Crystal Structure of P38 Kinase in Complex with A Biaryl Amide Inhibitor x-ray 2 A q16539 360 9..349 +3e93 pdb Crystal Structure of P38 Kinase in Complex with A Biaryl Amide Inhibitor x-ray 2 A q16539 360 9..349 +3eb0 pdb Crystal Structure of cgd4_240 from cryptosporidium Parvum in complex with indirubin E804 x-ray 2.65 A;C a3fqn0;a3fqn0 433;433 ; 48..384;48..384 +3efj pdb Structure of c-Met with pyrimidone inhibitor 7 x-ray 2.6 A;B p08581;p08581 1390;1390 ; 1079..1341;1079..1341 +3efk pdb Structure of c-Met with pyrimidone inhibitor 50 x-ray 2.2 A;B p08581;p08581 1390;1390 ; 1079..1341;1079..1341 +3efl pdb Crystal structure of the VEGFR2 kinase domain in complex with motesanib x-ray 2.2 A;B p35968;p35968 1356;1356 ; 815..1160;815..1160 +3efw pdb Structure of AuroraA with pyridyl-pyrimidine urea inhibitor x-ray 2.29 A;B o14965;o14965 403;403 ; 120..386;120..386 +3eh9 pdb Crystal structure of death associated protein kinase complexed with ADP x-ray 1.7 A p53355 1430 6..291 +3eha pdb Crystal structure of death associated protein kinase complexed with AMPPNP x-ray 1.6 A p53355 1430 6..291 +3eid pdb CDK2/CyclinA complexed with a pyrazolopyridazine inhibitor x-ray 3.15 A;C p24941;p24941 298;298 ; 1..292;1..292 +3ej1 pdb CDK2/CyclinA complexed with a pyrazolopyridazine inhibitor x-ray 3.22 A;C p24941;p24941 298;298 ; 1..292;1..292 +3ekk pdb Insulin receptor kinase complexed with an inhibitor x-ray 2.1 A p06213 1382 996..1290 +3ekn pdb Insulin receptor kinase complexed with an inhibitor x-ray 2.2 A p06213 1382 996..1290 +3el7 pdb Crystal structure of c-Src in complex with pyrazolopyrimidine 3 x-ray 2.8 A p00523 533 256..526 +3el8 pdb Crystal structure of c-Src in complex with pyrazolopyrimidine 5 x-ray 2.3 A;B p00523;p00523 533;533 ; 256..526;256..526 +3elj pdb Jnk1 complexed with a bis-anilino-pyrrolopyrimidine inhibitor. x-ray 1.8 A p45983 427 12..357 +3emg pdb Discovery and SAR of novel 4-thiazolyl-2-phenylaminopyrimidines as potent inhibitors of spleen tyrosine kinase (SYK) x-ray 2.6 A p43405 635 375..627 +3en4 pdb Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with PP121, a multitargeted kinase inhibitor x-ray 2.55 A;B p00523;p00523 533;533 ; 256..526;256..526 +3en5 pdb Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with PP494, a multitargeted kinase inhibitor x-ray 2.66 A;B p00523;p00523 533;533 ; 256..526;256..526 +3en6 pdb Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with PP102, a multitargeted kinase inhibitor x-ray 2.39 A;B p00523;p00523 533;533 ; 256..526;256..526 +3en7 pdb Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with S1, a multitargeted kinase inhibitor x-ray 2.81 A;B p00523;p00523 533;533 ; 256..526;256..526 +3en9 pdb Structure of the Methanococcus jannaschii KAE1-BUD32 fusion protein x-ray 2.67 A;B q58530;q58530 535;535 ; 337..484;337..484 +3ene pdb Complex of PI3K gamma with an inhibitor x-ray 2.4 A p48736 1102 728..1089 +3enh pdb Crystal structure of Cgi121/Bud32/Kae1 complex x-ray 3.6 A;B q58530;q58530 535;535 ; 337..484;337..484 +3enm pdb The structure of the MAP2K MEK6 reveals an autoinhibitory dimer x-ray 2.35 A;B;C;D p52564;p52564;p52564;p52564 334;334;334;334 ;;; 41..315;41..315;41..315;41..315 +3eoc pdb Cdk2/CyclinA complexed with a imidazo triazin-2-amine x-ray 3.2 A;C p24941;p24941 298;298 ; 1..292;1..292 +3eqb pdb X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP x-ray 2.62 A q02750 393 63..365 +3eqc pdb X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a ternary complex with compound 1, ATP-GS AND MG2P x-ray 1.8 A q02750 393 63..365 +3eqd pdb X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a binary complex with ATP-GS and MG2P x-ray 2.1 A q02750 393 63..365 +3eqf pdb X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a binary complex with K252A and MG2P x-ray 2.7 A q02750 393 63..365 +3eqg pdb X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a ternary complex with PD, ADP AND MG2P x-ray 2.5 A q02750 393 63..365 +3eqh pdb X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a ternary complex with U0126, ADP and MG2P x-ray 2 A q02750 393 63..365 +3eqi pdb X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a binary complex with ADP and MG2P x-ray 1.9 A q02750 393 63..365 +3eqp pdb Crystal Structure of Ack1 with compound T95 x-ray 2.3 A;B q07912;q07912 1038;1038 ; 120..398;120..398 +3eqr pdb Crystal Structure of Ack1 with compound T74 x-ray 2 A;B q07912;q07912 1038;1038 ; 120..398;120..398 +3erk pdb THE COMPLEX STRUCTURE OF THE MAP KINASE ERK2/SB220025 x-ray 2.1 A p63086 358 17..320 +3et7 pdb Crystal structure of PYK2 complexed with PF-2318841 x-ray 2.7 A q14289 1009 417..694 +3eta pdb Kinase domain of insulin receptor complexed with a pyrrolo pyridine inhibitor x-ray 2.6 A;B p06213;p06213 1382;1382 ; 996..1290;996..1290 +3ewh pdb Crystal structure of the VEGFR2 kinase domain in complex with a pyridyl-pyrimidine benzimidazole inhibitor x-ray 1.6 A p35968 1356 815..1160 +3eyg pdb Crystal structures of JAK1 and JAK2 inhibitor complexes x-ray 1.9 A p23458 1154 565..850,873..1146 +3eyh pdb Crystal structures of JAK1 and JAK2 inhibitor complexes x-ray 2 A p23458 1154 565..850,873..1146 +3ezr pdb CDK-2 with indazole inhibitor 17 bound at its active site x-ray 1.9 A p24941 298 1..292 +3ezv pdb CDK-2 with indazole inhibitor 9 bound at its active site x-ray 1.99 A p24941 298 1..292 +3f2a pdb Crystal structure of human Pim-1 in complex with DAPPA x-ray 1.9 A p11309 313 36..296 +3f2n pdb Crystal Structure of Human Haspin with an Imidazo-pyridazine ligand x-ray 1.8 A q8tf76 798 474..698 +3f2r pdb Crystal structure of human choline kinase alpha in complex with hemicholinium-3 x-ray 2.35 A;B p35790;p35790 457;457 ; 82..455;82..455 +3f3t pdb Kinase domain of cSrc in complex with inhibitor RL38 (Type III) x-ray 2.5 A;B p00523;p00523 533;533 ; 256..526;256..526 +3f3u pdb Kinase domain of cSrc in complex with inhibitor RL37 (Type III) x-ray 2.5 A;B p00523;p00523 533;533 ; 256..526;256..526 +3f3v pdb Kinase domain of cSrc in complex with inhibitor RL45 (Type II) x-ray 2.6 A;B p00523;p00523 533;533 ; 256..526;256..526 +3f3w pdb Drug resistant cSrc kinase domain in complex with inhibitor RL45 (Type II) x-ray 2.6 A;B p00523;p00523 533;533 ; 256..526;256..526 +3f3z pdb Crystal structure of Cryptosporidium parvum calcium dependent protein kinase cgd7_1840 in presence of indirubin E804 x-ray 1.84 A q5cyl9 676 190..472 +3f5g pdb Crystal structure of death associated protein kinase in complex with ADP and Mg2+ x-ray 1.85 A p53355 1430 6..291 +3f5p pdb Complex Structure of Insulin-like Growth Factor Receptor and 3-Cyanoquinoline Inhibitor x-ray 2.9 A;B;C;D;E;F;G;H;I;J;K;L;M;R;S;T p08069;p08069;p08069;p08069;p08069;p08069;p08069;p08069;p08069;p08069;p08069;p08069;p08069;p08069;p08069;p08069 1367;1367;1367;1367;1367;1367;1367;1367;1367;1367;1367;1367;1367;1367;1367;1367 ;;;;;;;;;;;;;;; 970..1264;970..1264;970..1264;970..1264;970..1264;970..1264;970..1264;970..1264;970..1264;970..1264;970..1264;970..1264;970..1264;970..1264;970..1264;970..1264 +3f5u pdb Crystal structure of the death associated protein kinase in complex with AMPPNP and Mg2+ x-ray 2 A p53355 1430 6..291 +3f5x pdb CDK-2-Cyclin complex with indazole inhibitor 9 bound at its active site x-ray 2.4 A;C p24941;p24941 298;298 ; 1..292;1..292 +3f61 pdb Crystal Structure of M. tuberculosis PknB Leu33Asp/Val222Asp double mutant in complex with ADP x-ray 1.8 A p9wi81 626 8..275 +3f66 pdb Human c-Met Kinase in complex with quinoxaline inhibitor x-ray 1.4 A;B p08581;p08581 1390;1390 ; 1079..1341;1079..1341 +3f69 pdb Crystal structure of the Mycobacterium tuberculosis PknB mutant kinase domain in complex with KT5720 x-ray 2.8 A;B p9wi81;p9wi81 626;626 ; 8..275;8..275 +3f6x pdb c-Src kinase domain in complex with small molecule inhibitor x-ray 2.35 A;B;C;D p00523;p00523;p00523;p00523 533;533;533;533 ;;; 256..526;256..526;256..526;256..526 +3f7w pdb Crystal structure of putative fructosamine-3-kinase (YP_290396.1) from THERMOBIFIDA FUSCA YX-ER1 at 1.85 A resolution x-ray 1.85 A q47me9 287 29..282 +3f7z pdb X-ray Co-Crystal Structure of Glycogen Synthase Kinase 3beta in Complex with an Inhibitor x-ray 2.4 A;B p49841;p49841 420;420 ; 55..377;55..377 +3f82 pdb Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor C-MET in complex with N-(4-(2-amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide x-ray 2.5 A p08581 1390 1079..1341 +3f88 pdb glycogen synthase Kinase 3beta inhibitor complex x-ray 2.6 A;B p49841;p49841 420;420 ; 55..377;55..377 +3f9n pdb Crystal structure of chk1 kinase in complex with inhibitor 38 x-ray 1.9 A o14757 476 6..317 +3faa pdb Crystal structure of TGFbRI complexed with a 2-aminoimidazole inhibitor x-ray 3.35 A;B;C;D;E p36897;p36897;p36897;p36897;p36897 503;503;503;503;503 ;;;; 180..492;180..492;180..492;180..492;180..492 +3fbv pdb Crystal structure of the oligomer formed by the kinase-ribonuclease domain of Ire1 x-ray 3.2 A;B;C;D;E;F;G;H;I;J;K;L;M;N p32361;p32361;p32361;p32361;p32361;p32361;p32361;p32361;p32361;p32361;p32361;p32361;p32361;p32361 1115;1115;1115;1115;1115;1115;1115;1115;1115;1115;1115;1115;1115;1115 ;;;;;;;;;;;;; 677..992;677..992;677..992;677..992;677..992;677..992;677..992;677..992;677..992;677..992;677..992;677..992;677..992;677..992 +3fc1 pdb Crystal structure of p38 kinase bound to pyrimido-pyridazinone inhibitor x-ray 2.4 X q16539 360 9..349 +3fc2 pdb PLK1 in complex with BI6727 x-ray 2.45 A p53350 603 51..338 +3fdn pdb Structure-based drug design of novel Aurora kinase A inhibitors: Structure basis for potency and specificity x-ray 1.9 A o14965 403 120..386 +3fe3 pdb Crystal structure of the kinase MARK3/Par-1: T211A-S215A double mutant x-ray 1.9 A;B p27448;p27448 753;753 ; 53..308;53..308 +3feg pdb Crystal structure of human choline kinase beta in complex with phosphorylated hemicholinium-3 and adenosine nucleotide x-ray 1.302 A q9y259 395 47..388 +3fhi pdb Crystal structure of a complex between the catalytic and regulatory (RI{alpha}) subunits of PKA x-ray 2 A p05132 351 28..339 +3fhr pdb High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3 (MK3)-inhibitor complex x-ray 1.9 A q16644 382 36..343 +3fi2 pdb Crystal structure of JNK3 with amino-pyrazole inhibitor, SR-3451 x-ray 2.28 A p53779 464 52..396 +3fi3 pdb Crystal structure of JNK3 with indazole inhibitor, SR-3737 x-ray 2.2 A p53779 464 52..396 +3fi4 pdb P38 kinase crystal structure in complex with RO4499 x-ray 2.2 A q16539 360 9..349 +3fi8 pdb Crystal structure of choline kinase from Plasmodium Falciparum, PF14_0020 x-ray 2.3 A q8im71 440 64..429 +3fjq pdb Crystal structure of cAMP-dependent protein kinase catalytic subunit alpha in complex with peptide inhibitor PKI alpha (6-25) x-ray 1.6 E p05132 351 28..339 +3fkl pdb P38 kinase crystal structure in complex with RO9552 x-ray 2 A q16539 360 9..349 +3fkn pdb P38 kinase crystal structure in complex with RO7125 x-ray 2 A q16539 360 9..349 +3fko pdb P38 kinase crystal structure in complex with RO3668 x-ray 2 A q16539 360 9..349 +3fl4 pdb P38 kinase crystal structure in complex with RO5634 x-ray 1.8 A q16539 360 9..349 +3fl5 pdb Protein kinase CK2 in complex with the inhibitor Quinalizarin x-ray 2.3 A p28523 332 11..323 +3fln pdb P38 kinase crystal structure in complex with R1487 x-ray 1.9 C q16539 360 9..349 +3flq pdb P38 kinase crystal structure in complex with 6-(2,4-difluoro-phenoxy)-2-((s)-2-methanesulfonyl-1-methyl-ethylamino)-8-methyl-8h-pyrido[2,3-d]pyrimidin x-ray 1.9 A q16539 360 9..349 +3fls pdb P38 kinase crystal structure in complex with 6-(2,4-Difluoro-phenoxy)-2-((R)-2-methanesulfonyl-1-methyl-ethylamino)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one x-ray 2.3 A q16539 360 9..349 +3flw pdb P38 kinase crystal structure in complex with pamapimod x-ray 2.1 A q16539 360 9..349 +3fly pdb P38 kinase crystal structure in complex with 6-(2,4-difluoro-phenoxy)-2-isopropylamino-8-methyl-8h-pyrido[2,3-d]pyrimidin-7-one x-ray 1.8 A q16539 360 9..349 +3flz pdb P38 kinase crystal structure in complex WITH 8-Methyl-6-phenoxy-2-(tetrahydro-pyran-4-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one x-ray 2.23 A q16539 360 9..349 +3fmd pdb Crystal Structure of Human Haspin with an Isoquinoline ligand x-ray 2 A q8tf76 798 474..698 +3fme pdb Crystal Structure of Human Mitogen-Activated Protein Kinase Kinase 6 (MEK6) Activated Mutant (S207D, T211D) x-ray 2.26 A p52564 334 41..315 +3fmh pdb P38 kinase crystal structure in complex with 6-(2,4-Difluoro-phenoxy)-8-methyl-2-((R)-1-methyl-2-tetrazol-2-yl-ethylamino)-8H-pyrido[2,3-d]pyrimidin-7-one x-ray 1.9 A q16539 360 9..349 +3fmj pdb P38 kinase crystal structure in complex with 4-(5-Methyl-3-phenyl-isoxazol-4-yl)-pyrimidin-2-ylamine x-ray 2 A q16539 360 9..349 +3fmk pdb P38 kinase crystal structure in complex with 6-(2,4-Difluoro-phenoxy)-8-methyl-2-((S)-1-methyl-2-tetrazol-2-yl-ethylamino)-8H-pyrido[2,3-d]pyrimidin-7-one x-ray 1.7 A q16539 360 9..349 +3fml pdb P38 kinase crystal structure in complex with RO6224 x-ray 2.1 A q16539 360 9..349 +3fmm pdb P38 kinase crystal structure in complex with RO6226 x-ray 2 A q16539 360 9..349 +3fmn pdb P38 kinase crystal structure in complex with RO2530 x-ray 1.9 A q16539 360 9..349 +3fpm pdb Crystal Structure of a Squarate Inhibitor bound to MAPKAP Kinase-2 x-ray 3.3 A p49137 400 59..369 +3fqe pdb Crystal structure of spleen tyrosine kinase complexed with YM193306 x-ray 2.5 A p43405 635 375..627 +3fqh pdb Crystal structure of spleen tyrosine kinase complexed with a 2-substituted 7-azaindole x-ray 2.26 A;B p43405;p43405 635;635 ; 375..627;375..627 +3fqs pdb Crystal structure of spleen tyrosine kinase complexed with R406 x-ray 2.1 A p43405 635 375..627 +3fsf pdb P38 kinase crystal structure in complex with 3-(2,6-Dichloro-phenyl)-7-[4-(2-diethylamino-ethoxy)-phenylamino]-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one x-ray 2.1 A q16539 360 9..349 +3fsk pdb P38 kinase crystal structure in complex with RO6257 x-ray 2 A q16539 360 9..349 +3fup pdb Crystal structures of JAK1 and JAK2 inhibitor complexes x-ray 2.4 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +3fv8 pdb JNK3 bound to piperazine amide inhibitor, SR2774. x-ray 2.28 A p53779 464 52..396 +3fwq pdb Inactive conformation of human protein kinase CK2 catalytic subunit x-ray 2.3 A;B p68400;p68400 391;391 ; 5..328;5..328 +3fxw pdb High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3/inhibitor 2 complex x-ray 2 A q16644 382 36..343 +3fxx pdb Human EphA3 Kinase and Juxtamembrane Region Bound to Substrate KQWDNYE[pTyr]IW x-ray 1.7 A +3fxz pdb Crystal structure of PAK1 kinase domain with ruthenium complex lambda-FL172 x-ray 1.64 A q13153 545 261..522 +3fy0 pdb Crystal structure of PAK1 kinase domain with ruthenium complex DW1 x-ray 2.35 A q13153 545 261..522 +3fy2 pdb Human EphA3 Kinase and Juxtamembrane Region Bound to Substrate KQWDNYEFIW x-ray 1.8 A +3fyj pdb Crystal structure of an optimzied benzothiophene inhibitor bound to MAPKAP Kinase-2 (MK-2) x-ray 3.8 X p49137 400 59..369 +3fyk pdb Crystal structure of a benzthiophene lead bound to MAPKAP Kinase-2 (MK-2) x-ray 3.5 X p49137 400 59..369 +3fz1 pdb Crystal structure of a benzthiophene inhibitor bound to human Cyclin-dependent Kinase-2 (CDK-2) x-ray 1.9 A p24941 298 1..292 +3fzo pdb Crystal Structure of PYK2-Apo, Proline-rich Tyrosine Kinase x-ray 2.2 A q14289 1009 417..694 +3fzp pdb Crystal structure of PYK2 complexed with ATPgS x-ray 2.1 A q14289 1009 417..694 +3fzr pdb Crystal structure of PYK2 complexed with PF-431396 x-ray 2.7 A q14289 1009 417..694 +3fzs pdb Crystal Structure of PYK2 complexed with BIRB796 x-ray 1.75 A q14289 1009 417..694 +3fzt pdb Crystal structure of PYK2 complexed with PF-4618433 x-ray 1.95 A q14289 1009 417..694 +3g0e pdb KIT kinase domain in complex with sunitinib x-ray 1.6 A p10721 976 564..923 +3g0f pdb KIT kinase domain mutant D816H in complex with sunitinib x-ray 2.6 A;B p10721;p10721 976;976 ; 564..923;564..923 +3g15 pdb Crystal structure of human choline kinase alpha in complex with hemicholinium-3 and ADP x-ray 1.7 A;B p35790;p35790 457;457 ; 82..455;82..455 +3g2f pdb Crystal structure of the kinase domain of bone morphogenetic protein receptor type II (BMPR2) at 2.35 A resolution x-ray 2.35 A;B q13873;q13873 1038;1038 ; 186..499;186..499 +3g33 pdb Crystal structure of CDK4/cyclin D3 x-ray 3 A;C p11802;p11802 303;303 ; 3..297;3..297 +3g51 pdb Structural diversity of the active conformation of the N-terminal kinase domain of p90 ribosomal S6 kinase 2 x-ray 1.8 A p18654 740 66..390,402..717 +3g5d pdb Kinase domain of cSrc in complex with Dasatinib x-ray 2.2 A;B p00523;p00523 533;533 ; 256..526;256..526 +3g6g pdb Equally potent inhibition of c-Src and Abl by compounds that recognize inactive kinase conformations x-ray 2.31 A;B p00523;p00523 533;533 ; 256..526;256..526 +3g6h pdb Src Thr338Ile inhibited in the DFG-Asp-Out conformation x-ray 2.35 A;B p00523;p00523 533;533 ; 256..526;256..526 +3g90 pdb JNK-3 bound to (Z)-5-fluoro-1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3-(hydroxyimino)indolin-2-one x-ray 2.4 X p53779 464 52..396 +3g9l pdb JNK3 bound to (Z)-1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3-(hydroxyimino)-4-styrylindolin-2-one x-ray 2.2 X p53779 464 52..396 +3g9n pdb JNK3 bound to (Z)-1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3-(hydroxyimino)-4-phenylindolin-2-one x-ray 2.8 A p53779 464 52..396 +3gb2 pdb GSK3beta inhibitor complex x-ray 2.4 A p49841 420 55..377 +3gbz pdb Structure of the CMGC CDK Kinase from Giardia lamblia x-ray 1.85 A a8bz95 308 10..303 +3gc0 pdb Structure of the CMGC CDK Kinase from Giardia lamblia in complex with AMP x-ray 2 A a8bz95 308 10..303 +3gc7 pdb The structure of p38alpha in complex with a dihydroquinazolinone x-ray 1.8 A q16539 360 9..349 +3gc8 pdb The structure of p38beta C162S in complex with a dihydroquinazolinone x-ray 2.4 A;B q15759;q15759 364;364 ; 10..348;10..348 +3gc9 pdb The structure of p38beta C119S, C162S in complex with a dihydroquinazolinone inhibitor x-ray 2.05 A;B q15759;q15759 364;364 ; 10..348;10..348 +3gcp pdb Human P38 MAP Kinase in Complex with SB203580 x-ray 2.25 A q16539 360 9..349 +3gcq pdb Human P38 MAP kinase in complex with RL45 x-ray 2 A q16539 360 9..349 +3gcs pdb Human P38 MAP kinase in complex with Sorafenib x-ray 2.1 A q16539 360 9..349 +3gcu pdb Human P38 MAP kinase in complex with RL48 x-ray 2.1 A;B q16539;q16539 360;360 ; 9..349;9..349 +3gcv pdb Human P38 MAP Kinase in Complex with RL62 x-ray 2.3 A q16539 360 9..349 +3gen pdb The 1.6 A crystal structure of human bruton's tyrosine kinase bound to a pyrrolopyrimidine-containing compound x-ray 1.6 A q06187 659 382..648 +3geq pdb Structural basis for the chemical rescue of Src kinase activity x-ray 2.2 A;B p00523;p00523 533;533 ; 256..526;256..526 +3gfe pdb Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridinone Inhibitor x-ray 2.1 A q16539 360 9..349 +3gfw pdb Crystal Structure of Human Dual Specificity Protein Kinase (TTK) in complex with a pyrolo-pyridin ligand x-ray 2.74 A p33981 857 516..792 +3ggf pdb Crystal structure of human Serine/threonine-protein kinase MST4 in complex with an quinazolin x-ray 2.35 A;B q9p289;q9p289 416;416 ; 24..320;24..320 +3gi3 pdb Crystal structure of a N-Phenyl-N'-Naphthylurea analog in complex with p38 MAP kinase x-ray 2.4 A q16539 360 9..349 +3gni pdb Structure of STRAD and MO25 x-ray 2.35 B q7rtn6 431 57..401 +3gok pdb Binding site mapping of protein ligands x-ray 3.2 A;B;C;D;E;F;G;H;I;J;K;L p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137 400;400;400;400;400;400;400;400;400;400;400;400 ;;;;;;;;;;; 59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369 +3gop pdb Crystal structure of the EGF receptor juxtamembrane and kinase domains x-ray 2.8 A p00533 1210 708..1003 +3gp0 pdb Crystal Structure of Human Mitogen Activated Protein Kinase 11 (p38 beta) in complex with Nilotinib x-ray 1.9 A q15759 364 10..348 +3gqi pdb Crystal Structure of activated receptor tyrosine kinase in complex with substrates x-ray 2.5 A p11362 822 468..754 +3gql pdb Crystal Structure of activated receptor tyrosine kinase in complex with substrates x-ray 2.8 A;B;C p11362;p11362;p11362 822;822;822 ;; 468..754;468..754;468..754 +3gt8 pdb Crystal structure of the inactive EGFR kinase domain in complex with AMP-PNP x-ray 2.955 A;B;C;D ;;; ;;; ;;; ;;; +3gu4 pdb Crystal structure of DAPKQ23V-AMPPNP x-ray 1.35 A p53355 1430 6..291 +3gu5 pdb Crystal structure of DAPKQ23V-AMPPNP-Mg2+ x-ray 1.65 A p53355 1430 6..291 +3gu6 pdb Crystal structure of DAPKQ23V-ADP x-ray 1.49 A p53355 1430 6..291 +3gu7 pdb Crystal structure of DAPKQ23V-ADP-Mg2+ x-ray 1.9 A p53355 1430 6..291 +3gu8 pdb Crystal structure of DAPKL93G with N6-cyclopentyladenosine x-ray 1.6 A p53355 1430 6..291 +3gub pdb Crystal structure of DAPKL93G complexed with N6-(2-Phenylethyl)adenosine x-ray 1.71 A p53355 1430 6..291 +3gvu pdb The crystal structure of human ABL2 in complex with GLEEVEC x-ray 2.05 A p42684 1182 279..551 +3gxl pdb ALK-5 kinase complex with GW857175 x-ray 1.8 A p36897 503 180..492 +3h0y pdb Aurora A in complex with a bisanilinopyrimidine x-ray 2.5 A o14965 403 120..386 +3h0z pdb Aurora A in complex with a bisanilinopyrimidine x-ray 2.92 A;B;C o14965;o14965;o14965 403;403;403 ;; 120..386;120..386;120..386 +3h10 pdb Aurora A inhibitor complex x-ray 2.2 A;B;D o14965;o14965;o14965 403;403;403 ;; 120..386;120..386;120..386 +3h30 pdb Crystal structure of the catalytic subunit of human protein kinase CK2 with 5,6-dichloro-1-beta-D-ribofuranosylbenzimidazole x-ray 1.56 A;B p68400;p68400 391;391 ; 5..328;5..328 +3h3c pdb Crystal structure of PYK2 in complex with Sulfoximine-substituted trifluoromethylpyrimidine analog x-ray 2 A q14289 1009 417..694 +3h4j pdb crystal structure of pombe AMPK KDAID fragment x-ray 2.8 A;B o74536;o74536 576;576 ; 31..286;31..286 +3h9f pdb Crystal Structure of Human Dual Specificity Protein Kinase (TTK) in complex with a pyrimido-diazepin ligand x-ray 2.6 A p33981 857 516..792 +3h9o pdb Phosphoinositide-dependent protein kinase 1 (PDK-1) in complex with compound 9 x-ray 2.3 A o15530 556 79..400 +3h9r pdb Crystal structure of the kinase domain of type I activin receptor (ACVR1) in complex with FKBP12 and dorsomorphin x-ray 2.35 A q04771 509 186..496 +3ha6 pdb Crystal structure of aurora A in complex with TPX2 and compound 10 x-ray 2.36 A o14965 403 120..386 +3ha8 pdb THE COMPLEX STRUCTURE OF THE MAP KINASE P38/Compound 14b x-ray 2.48 A q16539 360 9..349 +3ham pdb "Structure of the gentamicin-APH(2"")-IIa complex" x-ray 2.5 A;B q9evd7;q9evd7 299;299 ; 5..251;5..251 +3hav pdb "Structure of the streptomycin-ATP-APH(2"")-IIa ternary complex" x-ray 2.45 A;B;C q9evd7;q9evd7;q9evd7 299;299;299 ;; 5..251;5..251;5..251 +3hdm pdb Crystal structure of serum and glucocorticoid-regulated kinase 1 in complex with compound 1 x-ray 2.6 A o00141 431 74..401 +3hdn pdb Crystal structure of serum and glucocorticoid-regulated kinase 1 in complex with compound 2 x-ray 3.1 A o00141 431 74..401 +3hec pdb P38 in complex with Imatinib x-ray 2.5 A q16539 360 9..349 +3heg pdb P38 in complex with Sorafenib x-ray 2.2 A q16539 360 9..349 +3hgk pdb crystal structure of effect protein AvrptoB complexed with kinase Pto x-ray 3.3 A;B;C;D q40234;q40234;q40234;q40234 321;321;321;321 ;;; 15..310;15..310;15..310;15..310 +3hhm pdb Crystal structure of p110alpha H1047R mutant in complex with niSH2 of p85alpha and the drug wortmannin x-ray 2.8 A p42336 1068 699..1060 +3hiz pdb Crystal structure of p110alpha H1047R mutant in complex with niSH2 of p85alpha x-ray 3.3 A p42336 1068 699..1060 +3hko pdb Crystal structure of a cdpk kinase domain from cryptosporidium Parvum, cgd7_40 x-ray 1.8 A q5cz29 824 123..452 +3hl7 pdb Crystal Structure of Human p38alpha complexed with SD-0006 x-ray 1.88 A q16539 360 9..349 +3hll pdb Crystal Structure of Human p38alpha complexed with PH-797804 x-ray 1.95 A q16539 360 9..349 +3hmi pdb The crystal structure of human ABL2 in complex with 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE x-ray 1.65 A p42684 1182 279..551 +3hmm pdb Structure of Alk5 + GW855857 x-ray 1.7 A p36897 503 180..492 +3hmn pdb Crystal structure of human Mps1 catalytic domain in complex with ATP x-ray 2.7 A p33981 857 516..792 +3hmo pdb Crystal structure of human Mps1 catalytic domain in complex with the inhibitor staurosporine x-ray 2.4 A p33981 857 516..792 +3hmp pdb Crystal structure of human Mps1 catalytic domain in complex with a quinazolin ligand Compound 4 x-ray 2.3 A p33981 857 516..792 +3hng pdb Crystal structure of VEGFR1 in complex with N-(4-Chlorophenyl)-2-((pyridin-4-ylmethyl)amino)benzamide x-ray 2.7 A p17948 1338 807..1153 +3hp2 pdb Crystal Structure of Human p38alpha complexed with a pyridinone compound x-ray 2.15 A q16539 360 9..349 +3hp5 pdb Crystal Structure of Human p38alpha complexed with a pyrimidopyridazinone compound x-ray 2.3 A q16539 360 9..349 +3hrb pdb p38 kinase Crystal structure in complex with small molecule inhibitor x-ray 2.2 A q16539 360 9..349 +3hrc pdb Crystal structure of a mutant of human PDK1 Kinase domain in complex with ATP x-ray 1.91 A o15530 556 79..400 +3hrf pdb Crystal structure of Human PDK1 kinase domain in complex with an allosteric activator bound to the PIF-pocket x-ray 1.9 A o15530 556 79..400 +3hub pdb Human p38 MAP Kinase in Complex with Scios-469 x-ray 2.25 A q16539 360 9..349 +3huc pdb Human p38 MAP Kinase in Complex with RL40 x-ray 1.8 A q16539 360 9..349 +3hv3 pdb Human p38 MAP Kinase in Complex with RL49 x-ray 2 A q16539 360 9..349 +3hv4 pdb Human p38 MAP Kinase in Complex with RL51 x-ray 2.6 A;B q16539;q16539 360;360 ; 9..349;9..349 +3hv5 pdb Human p38 MAP Kinase in Complex with RL24 x-ray 2.25 A;B q16539;q16539 360;360 ; 9..349;9..349 +3hv6 pdb Human p38 MAP Kinase in Complex with RL39 x-ray 1.95 A q16539 360 9..349 +3hv7 pdb Human p38 MAP Kinase in Complex with RL38 x-ray 2.4 A q16539 360 9..349 +3hvc pdb Crystal structure of human p38alpha MAP kinase x-ray 2.1 A q16539 360 9..349 +3hx4 pdb Crystal structure of CDPK1 of Toxoplasma gondii, TGME49_101440, in presence of calcium x-ray 1.95 A q9bjf5 507 35..330 +3hyh pdb Crystal structure of the protein kinase domain of yeast AMP-activated protein kinase Snf1 x-ray 2.2 A;B p06782;p06782 633;633 ; 52..307;52..307 +3hzt pdb Crystal structure of Toxoplasma gondii CDPK3, TGME49_105860 x-ray 2 A q3hnm6 537 55..338 +3i0o pdb Crystal Structure of Spectinomycin Phosphotransferase, APH(9)-Ia, in complex with ADP and Spectinomcyin x-ray 2.4 A o06916 331 5..293 +3i0q pdb Crystal Structure of the AMP-bound complex of Spectinomycin Phosphotransferase, APH(9)-Ia x-ray 2.8 A o06916 331 5..293 +3i1a pdb Crystal Structure of apo Spectinomycin Phosphotransferase, APH(9)-Ia x-ray 1.7 A;B o06916;o06916 331;331 ; 5..293;5..293 +3i4b pdb Crystal structure of GSK3b in complex with a pyrimidylpyrrole inhibitor x-ray 2.3 A;B p49841;p49841 420;420 ; 55..377;55..377 +3i5n pdb Crystal structure of c-Met with triazolopyridazine inhibitor 13 x-ray 2 A p08581 1390 1079..1341 +3i5z pdb Crystal structure of ERK2 bound to (S)-N-(2-hydroxy-1-phenylethyl)-4-(5-methyl-2-(phenylamino)pyrimidin-4-yl)-1H-pyrrole-2-carboxamide x-ray 2.2 A p28482 360 19..322 +3i60 pdb Crystal structure of ERK2 bound to (S)-4-(2-(2-chlorophenylamino)-5-methylpyrimidin-4-yl)-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide x-ray 2.5 A p28482 360 19..322 +3i6u pdb Structure and Activation Mechanism of the CHK2 DNA-Damage Checkpoint Kinase x-ray 3 A;B o96017;o96017 543;543 ; 213..500;213..500 +3i6w pdb Structure and Activation Mechanism of the CHK2 DNA-Damage Checkpoint Kinase x-ray 3.25 A;B;C;D;E;F;G;H o96017;o96017;o96017;o96017;o96017;o96017;o96017;o96017 543;543;543;543;543;543;543;543 ;;;;;;; 213..500;213..500;213..500;213..500;213..500;213..500;213..500;213..500 +3i79 pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) x-ray 2.04 A q9bjf5 507 35..330 +3i7b pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with bumped kinase inhibitor NM-PP1 x-ray 1.988 A q9bjf5 507 35..330 +3i7c pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with bumped kinase inhibitor NA-PP2 x-ray 1.98 A q9bjf5 507 35..330 +3i81 pdb Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with BMS-754807 [1-(4-((5-cyclopropyl-1H-pyrazol-3-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)-N-(6-fluoro-3-pyridinyl)-2-methyl-L-prolinamide] x-ray 2.08 A p08069 1367 970..1264 +3ibe pdb Crystal Structure of a Pyrazolopyrimidine Inhibitor Bound to PI3 Kinase Gamma x-ray 2.798 A p48736 1102 728..1089 +3idb pdb Crystal structure of (108-268)RIIb:C holoenzyme of cAMP-dependent protein kinase x-ray 1.62 A p05132 351 28..339 +3idc pdb Crystal structure of (102-265)RIIb:C holoenzyme of cAMP-dependent protein kinase x-ray 2.7 A p05132 351 28..339 +3idp pdb B-Raf V600E kinase domain in complex with an aminoisoquinoline inhibitor x-ray 2.7 A;B p15056;p15056 766;766 ; 449..717;449..717 +3iec pdb Helicobacter pylori CagA Inhibits PAR1/MARK Family Kinases by Mimicking Host Substrates x-ray 2.2 A;B;C;D q7kzi7;q7kzi7;q7kzi7;q7kzi7 788;788;788;788 ;;; 50..305;50..305;50..305;50..305 +3ig7 pdb Novel CDK-5 inhibitors - crystal structure of inhibitor EFP with CDK-2 x-ray 1.8 A p24941 298 1..292 +3igg pdb Novel CDK-5 inhibitors - crystal structure of inhibitor EFQ with CDK-2 x-ray 1.8 A p24941 298 1..292 +3igo pdb Crystal structure of Cryptosporidium parvum CDPK1, cgd3_920 x-ray 2.25 A a3fq16 538 69..348 +3ihy pdb Human PIK3C3 crystal structure x-ray 2.8 A;B;C;D;E q8neb9;q8neb9;q8neb9;q8neb9;q8neb9 887;887;887;887;887 ;;;; 538..883;538..883;538..883;538..883;538..883 +3ii5 pdb The Complex of wild-type B-RAF with Pyrazolo pyrimidine inhibitor x-ray 2.79 A;B p15056;p15056 766;766 ; 449..717;449..717 +3ik3 pdb AP24534, a Pan-BCR-ABL Inhibitor for Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance x-ray 1.9 A;B p00520;p00520 1123;1123 ; 231..498;231..498 +3ika pdb Crystal Structure of EGFR 696-1022 T790M Mutant Covalently Binding to WZ4002 x-ray 2.9 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +3io7 pdb 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2 x-ray 2.6 A o60674 1132 522..814,842..1119 +3iok pdb 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2 x-ray 2.1 A o60674 1132 522..814,842..1119 +3ion pdb PDK1 in complex with Compound 8h x-ray 2.4 A o15530 556 79..400 +3iop pdb PDK-1 in complex with the inhibitor Compound-8i x-ray 2.2 A o15530 556 79..400 +3iph pdb Crystal structure of p38 in complex with a biphenylamide inhibitor x-ray 2.1 A q16539 360 9..349 +3iq7 pdb Crystal Structure of human Haspin in complex with 5-Iodotubercidin x-ray 2 A q8tf76 798 474..698 +3is5 pdb Crystal structure of CDPK kinase domain from toxoplasma Gondii, TGME49_018720 x-ray 2.55 A;B;C;D;E;F ;;;;; ;;;;; ;;;;; ;;;;; +3itz pdb Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridazine Inhibitor x-ray 2.25 A q16539 360 9..349 +3iw4 pdb Crystal structure of PKC alpha in complex with NVP-AEB071 x-ray 2.8 A;B;C p17252;p17252;p17252 672;672;672 ;; 335..631;335..631;335..631 +3iw5 pdb Human p38 MAP Kinase in Complex with an Indole Derivative x-ray 2.5 A q16539 360 9..349 +3iw6 pdb Human p38 MAP Kinase in Complex with a Benzylpiperazin-Pyrrol x-ray 2.1 A q16539 360 9..349 +3iw7 pdb Human p38 MAP Kinase in Complex with an Imidazo-pyridine x-ray 2.4 A q16539 360 9..349 +3iw8 pdb Structure of Inactive Human p38 MAP Kinase in Complex with a Thiazole-Urea x-ray 2 A q16539 360 9..349 +3j4q pdb Pseudo-atomic model of the AKAP18-PKA complex in a bent conformation derived from electron microscopy em 35 D;E p05132;p05132 351;351 ; 28..339;28..339 +3j4r pdb Pseudo-atomic model of the AKAP18-PKA Complex in a linear conformation derived from electron microscopy em 35 D;E p05132;p05132 351;351 ; 28..339;28..339 +3jbz pdb Crystal structure of mTOR docked into EM map of dimeric ATM kinase em 28 A p42345 2549 2095..2451 +3jpv pdb Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a pyrrolo[2,3-a]carbazole ligand x-ray 2.35 A +3jr1 pdb Crystal structure of Putative fructosamine-3-kinase (YP_719053.1) from HAEMOPHILUS SOMNUS 129PT at 2.32 A resolution x-ray 2.32 A;B q0i3m3;q0i3m3 334;334 ; 48..307;48..307 +3js2 pdb Crystal structure of minimal kinase domain of fibroblast growth factor receptor 1 in complex with 5-(2-thienyl)nicotinic acid x-ray 2.2 A;B p11362;p11362 822;822 ; 468..754;468..754 +3juh pdb Crystal structure of a mutant of human protein kinase CK2alpha with altered cosubstrate specificity x-ray 1.66 A;B p68400;p68400 391;391 ; 5..328;5..328 +3jvr pdb Characterization of the Chk1 allosteric inhibitor binding site x-ray 1.76 A o14757 476 6..317 +3jvs pdb Characterization of the Chk1 allosteric inhibitor binding site x-ray 1.9 A o14757 476 6..317 +3jxw pdb Discovery of 3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-ones as Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors x-ray 2.8 A p11309 313 36..296 +3jy0 pdb Discovery of 3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-ones as Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors x-ray 2.4 A p11309 313 36..296 +3jy9 pdb Janus Kinase 2 Inhibitors x-ray 2.1 A o60674 1132 522..814,842..1119 +3jya pdb Discovery of 3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-ones as Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors x-ray 2.1 A p11309 313 36..296 +3k2l pdb Crystal Structure of dual-specificity tyrosine phosphorylation regulated kinase 2 (DYRK2) x-ray 2.36 A q92630 601 212..543 +3k3i pdb p38alpha bound to novel DGF-out compound PF-00215955 x-ray 1.7 A q16539 360 9..349 +3k3j pdb P38alpha bound to novel DFG-out compound PF-00416121 x-ray 1.995 A q16539 360 9..349 +3k54 pdb Structures of human Bruton's tyrosine kinase in active and inactive conformations suggests a mechanism of activation for TEC family kinases. x-ray 1.94 A q06187 659 382..648 +3k5u pdb Identification, SAR Studies and X-ray Cocrystal Analysis of a Novel Furano-pyrimidine Aurora Kinase A Inhibitor x-ray 2.35 A o14965 403 120..386 +3k5v pdb Structure of Abl kinase in complex with imatinib and GNF-2 x-ray 1.74 A;B p00520;p00520 1123;1123 ; 231..498;231..498 +3ka0 pdb MK2 complex with inhibitor 6-(5-(2-aminopyrimidin-4-ylamino)-2-hydroxyphenyl)-N-methylbenzo[b]thiophene-2-carboxamide x-ray 2.9 A p49137 400 59..369 +3kb7 pdb Crystal structure of Polo-like kinase 1 in complex with a pyrazoloquinazoline inhibitor x-ray 2.5 A p53350 603 51..338 +3kc3 pdb MK2 complexed to inhibitor N4-(7-(benzofuran-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine x-ray 2.9 A;B;C;D;E;F;G;H;I;J;K;L p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137 400;400;400;400;400;400;400;400;400;400;400;400 ;;;;;;;;;;; 59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369 +3kcf pdb Crystal structure of TGFbRI complexed with a pyrazolone inhibitor x-ray 2.8 A;B;C;D;E p36897;p36897;p36897;p36897;p36897 503;503;503;503;503 ;;;; 180..492;180..492;180..492;180..492;180..492 +3kck pdb A Novel Chemotype of Kinase Inhibitors x-ray 2.2 A o60674 1132 522..814,842..1119 +3kex pdb Crystal structure of the catalytically inactive kinase domain of the human epidermal growth factor receptor 3 (HER3) x-ray 2.797 A;B p21860;p21860 1342;1342 ; 706..977;706..977 +3kf4 pdb Structural analysis of DFG-in and DFG-out dual Src-Abl inhibitors sharing a common vinyl purine template x-ray 1.9 A;B p00520;p00520 1123;1123 ; 231..498;231..498 +3kf7 pdb Crystal Structure of Human p38alpha Complexed With a Triazolopyrimidine compound x-ray 2 A q16539 360 9..349 +3kfa pdb Structural analysis of DFG-in and DFG-out dual Src-Abl inhibitors sharing a common vinyl purine template x-ray 1.22 A;B p00520;p00520 1123;1123 ; 231..498;231..498 +3kga pdb Crystal structure of MAPKAP kinase 2 (MK2) complexed with a potent 3-aminopyrazole ATP site inhibitor x-ray 2.55 A p49137 400 59..369 +3kk8 pdb CaMKII Substrate Complex A x-ray 1.72 A o62305 720 9..270 +3kk9 pdb CaMKII Substrate Complex B x-ray 3.206 A o62305 720 9..270 +3kkv pdb Structure of PKA with a protein Kinase B-selective inhibitor. x-ray 1.8 A +3kl8 pdb CaMKIINtide Inhibitor Complex x-ray 3.372 A;C;E;G;I o62305;o62305;o62305;o62305;o62305 720;720;720;720;720 ;;;; 9..270;9..270;9..270;9..270;9..270 +3kmm pdb Structure of human LCK kinase with a small molecule inhibitor x-ray 2.8 A p06239 509 231..500 +3kmu pdb Crystal structure of the ILK/alpha-parvin core complex (apo) x-ray 1.8 A q13418 452 177..444 +3kmw pdb Crystal structure of the ILK/alpha-parvin core complex (MgATP) x-ray 2 A q13418 452 177..444 +3kn5 pdb Crystal structure of the C-terminal kinase domain of msk1 in complex with AMP-PNP x-ray 2.4 A;B o75582;o75582 802;802 ; 46..397,429..703;46..397,429..703 +3kn6 pdb Crystal structure of the C-terminal kinase domain of MSK1 x-ray 2 A;B o75582;o75582 802;802 ; 46..397,429..703;46..397,429..703 +3kq7 pdb Structure of human p38alpha with N-[4-methyl-3-(6-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino}pyridine-3-amido)phenyl]-2-(morpholin-4-yl)pyridine-4-carboxamide x-ray 1.8 A q16539 360 9..349 +3krj pdb cFMS tyrosine kinase in complex with 4-Cyano-1H-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-piperidin-4-yl-phenyl)-amide x-ray 2.1 A p11362 822 468..754 +3krl pdb cFMS Tyrosine kinase in complex with 5-Cyano-furan-2-carboxylic acid [4-(4-methyl-piperazin-1-yl)-2-piperidin-1-yl-phenyl]-amide x-ray 2.4 A p11362 822 468..754 +3krr pdb Crystal Structure of JAK2 complexed with a potent quinoxaline ATP site inhibitor x-ray 1.8 A o60674 1132 522..814,842..1119 +3krw pdb Human GRK2 in complex with Gbetgamma subunits and balanol (soak) x-ray 2.9 A p25098 689 187..532 +3krx pdb Human GRK2 in complex with Gbetgamma subunits and balanol (co-crystal) x-ray 3.1 A p25098 689 187..532 +3ku2 pdb Crystal Structure of inactivated form of CDPK1 from toxoplasma gondii, TGME49.101440 x-ray 2.3 A q9bjf5 507 35..330 +3kul pdb Kinase domain of human ephrin type-A receptor 8 (EPHA8) x-ray 2.15 A;B p29322;p29322 1005;1005 ; 628..914;628..914 +3kvw pdb Crystal Structure of dual-specificity tyrosine phosphorylation regulated kinase 2 (DYRK2) in complex with an indirubin ligand x-ray 2.28 A q92630 601 212..543 +3kvx pdb JNK3 bound to aminopyrimidine inhibitor, SR-3562 x-ray 2.4 A p53779 464 52..396 +3kxg pdb Crystal structure of Z. mays CK2 kinase alpha subunit in complex with the inhibitor 3,4,5,6,7-pentabromo-1H-indazole (K64) x-ray 1.7 A p28523 332 11..323 +3kxh pdb Crystal structure of Z. mays CK2 kinase alpha subunit in complex with the inhibitor (2-dymethylammino-4,5,6,7-tetrabromobenzoimidazol-1yl-acetic acid (K66) x-ray 1.7 A p28523 332 11..323 +3kxm pdb Crystal structure of Z. mays CK2 kinase alpha subunit in complex with the inhibitor K74 x-ray 1.75 A p28523 332 11..323 +3kxn pdb Crystal structure of Z. mays CK2 kinase alpha subunit in complex with the inhibitor tetraiodobenzimidazole (K88) x-ray 2 A p28523 332 11..323 +3kxx pdb Structure of the mutant Fibroblast Growth Factor receptor 1 x-ray 3.2 A;B;C;D p11362;p11362;p11362;p11362 822;822;822;822 ;;; 468..754;468..754;468..754;468..754 +3kxz pdb The complex crystal structure of LCK with a probe molecule w259 x-ray 2.37 A p06239 509 231..500 +3ky2 pdb Crystal structure of Fibroblast Growth Factor Receptor 1 kinase domain x-ray 2.7 A;B p11362;p11362 822;822 ; 468..754;468..754 +3l08 pdb Structure of Pi3K gamma with a potent inhibitor: GSK2126458 x-ray 2.7 A p48736 1102 728..1089 +3l13 pdb Crystal Structures of Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors x-ray 3 A p48736 1102 728..1089 +3l16 pdb Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer x-ray 2.9 A p48736 1102 728..1089 +3l17 pdb Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer x-ray 3 A p48736 1102 728..1089 +3l1s pdb 3-Aryl-4-(arylhydrazono)-1H-pyrazol-5-ones: Highly ligand efficient and potent inhibitors of GSK3 x-ray 2.9 A;B p49841;p49841 420;420 ; 55..377;55..377 +3l54 pdb Structure of Pi3K gamma with inhibitor x-ray 2.3 A p48736 1102 728..1089 +3l8p pdb Crystal structure of cytoplasmic kinase domain of Tie2 complexed with inhibitor CEP11207 x-ray 2.4 A q02763 1124 819..1107 +3l8s pdb Human p38 MAP Kinase in Complex with CP-547632 x-ray 2.35 A q16539 360 9..349 +3l8v pdb Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor C-MET in complex with a biarylamine based inhibitor x-ray 2.4 A p08581 1390 1079..1341 +3l8x pdb P38 alpha kinase complexed with a pyrazolo-pyrimidine based inhibitor x-ray 2.4 A q16539 360 9..349 +3l9l pdb Crystal structure of pka with compound 36 x-ray 2 A;B p17612;p17612 351;351 ; 30..339;30..339 +3l9m pdb Crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 18 x-ray 1.9 A;B p17612;p17612 351;351 ; 30..339;30..339 +3l9n pdb crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 27 x-ray 2 A p17612 351 30..339 +3l9p pdb Crystal Structure of the Anaplastic Lymphoma Kinase Catalytic Domain x-ray 1.8 A q9um73 1620 1089..1381 +3lau pdb Crystal Structure of Aurora2 kinase in complex with a GSK3beta inhibitor x-ray 2.1 A o14965 403 120..386 +3lcd pdb Inhibitor Bound to A DFG-In structure of the Kinase Domain of CSF-1R x-ray 2.5 A p07333 972 551..909 +3lck pdb THE KINASE DOMAIN OF HUMAN LYMPHOCYTE KINASE (LCK), ACTIVATED FORM (AUTO-PHOSPHORYLATED ON TYR394) x-ray 1.7 A p06239 509 231..500 +3lco pdb Inhibitor Bound to A DFG-Out structure of the Kinase Domain of CSF-1R x-ray 3.4 A p07333 972 551..909 +3lcs pdb Crystal Structure of the Anaplastic Lymphoma Kinase Catalytic Domain x-ray 1.95 A q9um73 1620 1089..1381 +3lct pdb Crystal Structure of the Anaplastic Lymphoma Kinase Catalytic Domain x-ray 2.1 A q9um73 1620 1089..1381 +3le6 pdb The structure of cyclin dependent kinase 2 (CKD2) with a pyrazolobenzodiazepine inhibitor x-ray 2 A p24941 298 1..292 +3lfa pdb Human p38 MAP Kinase in Complex with Dasatinib x-ray 2.1 A q16539 360 9..349 +3lfb pdb Human p38 MAP Kinase in Complex with RL98 x-ray 2.6 A q16539 360 9..349 +3lfc pdb Human p38 MAP Kinase in Complex with RL99 x-ray 2.8 A q16539 360 9..349 +3lfd pdb Human p38 MAP Kinase in Complex with RL113 x-ray 3.4 A q16539 360 9..349 +3lfe pdb Human p38 MAP Kinase in Complex with RL116 x-ray 2.3 A q16539 360 9..349 +3lff pdb Human p38 MAP Kinase in Complex with RL166 x-ray 1.5 A q16539 360 9..349 +3lfn pdb Crystal structure of CDK2 with SAR57, an aminoindazole type inhibitor x-ray 2.28 A p24941 298 1..292 +3lfq pdb Crystal structure of CDK2 with SAR60, an aminoindazole type inhibitor x-ray 2.03 A p24941 298 1..292 +3lfs pdb Crystal structure of CDK2 with SAR37, an aminoindazole type inhibitor x-ray 2.4 A p24941 298 1..292 +3lhj pdb Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridinone Inhibitor. x-ray 3.31 A q16539 360 9..349 +3lij pdb Crystal structure of full length CpCDPK3 (cgd5_820) in complex with Ca2+ and AMPPNP x-ray 1.9 A q5cs01 523 47..334 +3lj0 pdb IRE1 complexed with ADP and Quercetin x-ray 3.2 A;B p32361;p32361 1115;1115 ; 677..992;677..992 +3lj1 pdb IRE1 complexed with Cdk1/2 Inhibitor III x-ray 3.33 A;B p32361;p32361 1115;1115 ; 677..992;677..992 +3lj2 pdb IRE1 complexed with JAK Inhibitor I x-ray 3.33 A;B p32361;p32361 1115;1115 ; 677..992;677..992 +3lj3 pdb PI3-kinase-gamma with a pyrrolopyridine-benzofuran inhibitor x-ray 2.43 A p48736 1102 728..1089 +3lkm pdb 1.6 Angstrom Crystal Structure of the Alpha-kinase Domain of Myosin Heavy Chain Kinase A Complex with AMP x-ray 1.6 A p42527 1146 551..805 +3lla pdb Crystal Structure of the Alpha-kinase Domain of Myosin Heavy Chain Kinase A Complex with AMPPCP x-ray 2.11 A;B p42527;p42527 1146;1146 ; 551..805;551..805 +3llt pdb Crystal structure of PF14_0431, kinase domain. x-ray 2.5 A q8il19 881 540..878 +3lm0 pdb Crystal Structure of human Serine/Threonine Kinase 17B (STK17B) x-ray 2.35 A o94768 372 28..321 +3lm5 pdb Crystal Structure of human Serine/Threonine Kinase 17B (STK17B) in complex with Quercetin x-ray 2.29 A o94768 372 28..321 +3lmg pdb Crystal structure of the ERBB3 kinase domain in complex with AMP-PNP x-ray 2.8 A;B p21860;p21860 1342;1342 ; 706..977;706..977 +3lmh pdb Crystal Structure of the Alpha-kinase Domain of Myosin Heavy Chain Kinase A Complex with ADP x-ray 2 A;B p42527;p42527 1146;1146 ; 551..805;551..805 +3lmi pdb Crystal Structure of the Inactive Alpha-kinase Domain of Myosin Heavy Chain Kinase A (D766A) complex with ATP x-ray 2.2 A;B;C;D p42527;p42527;p42527;p42527 1146;1146;1146;1146 ;;; 551..805;551..805;551..805;551..805 +3lok pdb Drug resistant cSrc kinase domain in complex with covalent inhibitor PD168393 x-ray 2.48 A;B p00523;p00523 533;533 ; 256..526;256..526 +3lpb pdb Crystal structure of Jak2 complexed with a potent 2,8-diaryl-quinoxaline inhibitor x-ray 2 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +3lq3 pdb Crystal structure of human choline kinase beta in complex with phosphorylated hemicholinium-3 and adenosine nucleotide x-ray 1.42 A q9y259 395 47..388 +3lq5 pdb Structure of CDK9/CyclinT in complex with S-CR8 x-ray 3 A p50750 372 12..321 +3lq8 pdb Structure of the kinase domain of c-Met bound to XL880 (GSK1363089) x-ray 2.02 A p08581 1390 1079..1341 +3ls8 pdb Crystal structure of human PIK3C3 in complex with 3-[4-(4-Morpholinyl)thieno[3,2-d]pyrimidin-2-yl]-phenol x-ray 2.25 A;B q8neb9;q8neb9 887;887 ; 538..883;538..883 +3lvp pdb Crystal structure of bisphosphorylated IGF1-R Kinase domain (2P) in complex with a bis-azaindole inhibitor x-ray 3 A;B;C;D p08069;p08069;p08069;p08069 1367;1367;1367;1367 ;;; 970..1264;970..1264;970..1264;970..1264 +3lw0 pdb IGF-1RK in complex with ligand MSC1609119A-1 x-ray 1.79 A;B;C;D p08069;p08069;p08069;p08069 1367;1367;1367;1367 ;;; 970..1264;970..1264;970..1264;970..1264 +3lxk pdb Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6 x-ray 2 A p52333 1124 508..788,820..1097 +3lxl pdb Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6 x-ray 1.74 A p52333 1124 508..788,820..1097 +3lxn pdb Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6 x-ray 2.5 A p29597 1187 576..879,887..1166 +3lxp pdb Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6 x-ray 1.65 A p29597 1187 576..879,887..1166 +3lzb pdb EGFR kinase domain complexed with an imidazo[2,1-b]thiazole inhibitor x-ray 2.7 A;B;C;D;E;F;G;H p00533;p00533;p00533;p00533;p00533;p00533;p00533;p00533 1210;1210;1210;1210;1210;1210;1210;1210 ;;;;;;; 708..1003;708..1003;708..1003;708..1003;708..1003;708..1003;708..1003;708..1003 +3m11 pdb Crystal Structure of Aurora A Kinase complexed with inhibitor x-ray 2.75 A o14965 403 120..386 +3m1s pdb Structure of Ruthenium Half-Sandwich Complex Bound to Glycogen Synthase Kinase 3 x-ray 3.134 A;B p49841;p49841 420;420 ; 55..377;55..377 +3m2w pdb Crystal structure of MAPKAK kinase 2 (MK2) complexed with a spiroazetidine-tetracyclic ATP site inhibitor x-ray 2.41 A p49137 400 59..369 +3m42 pdb Crystal structure of MAPKAP kinase 2 (MK2) complexed with a tetracyclic ATP site inhibitor x-ray 2.68 A p49137 400 59..369 +3ma3 pdb Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a naphtho-difuran ligand x-ray 2.3 A +3ma6 pdb Crystal structure of kinase domain of TgCDPK1 in presence of 3BrB-PP1 x-ray 2.5 A;B q9bjf5;q9bjf5 507;507 ; 35..330;35..330 +3mb6 pdb Human CK2 catalytic domain in complex with a difurane derivative inhibitor (CPA) x-ray 1.75 A p68400 391 5..328 +3mb7 pdb Human CK2 catalytic domain in complex with a difurane derivative inhibitor (AMR) x-ray 1.65 A p68400 391 5..328 +3mbl pdb Crystal Structure of the human mitogen-activated protein kinase kinase 1 (MEK 1) in complex with ligand and MgADP x-ray 2.6 A q02750 393 63..365 +3mdy pdb Crystal structure of the cytoplasmic domain of the bone morphogenetic protein receptor type-1B (BMPR1B) in complex with FKBP12 and LDN-193189 x-ray 2.05 A;C o00238;o00238 502;502 ; 180..491;180..491 +3mes pdb Crystal structure of choline kinase from Cryptosporidium parvum Iowa II, cgd3_2030 x-ray 2.35 A;B q5cup2;q5cup2 405;405 ; 29..391;29..391 +3mfr pdb CASK-4M CaM Kinase Domain, native x-ray 2 A o14936 926 7..292 +3mfs pdb CASK-4M CaM Kinase Domain, AMPPNP x-ray 2.1 A o14936 926 7..292 +3mft pdb CASK-4M CaM Kinase Domain, Mn2+ x-ray 2.2 A o14936 926 7..292 +3mfu pdb CASK-4M CaM Kinase Domain, AMPPNP-Mn2+ x-ray 2.3 A o14936 926 7..292 +3mgy pdb Mutagenesis of p38 MAP Kinase eshtablishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state x-ray 2.1 A q16539 360 9..349 +3mh0 pdb Mutagenesis of p38 MAP Kinase eshtablishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state x-ray 2 A q16539 360 9..349 +3mh1 pdb Mutagenesis of p38 MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state x-ray 2.2 A q16539 360 9..349 +3mh2 pdb Mutagenesis of p38 MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state x-ray 2.3 A q16539 360 9..349 +3mh3 pdb Mutagenesis of p38 MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state x-ray 2.2 A q16539 360 9..349 +3mi9 pdb Crystal structure of HIV-1 Tat complexed with human P-TEFb x-ray 2.1 A p50750 372 12..321 +3mia pdb Crystal structure of HIV-1 Tat complexed with ATP-bound human P-TEFb x-ray 3 A p50750 372 12..321 +3miy pdb X-ray crystal structure of ITK complexed with sunitinib x-ray 1.67 A;B q08881;q08881 620;620 ; 352..613;352..613 +3mj1 pdb X-ray crystal structure of ITK complexed with inhibitor RO5191614 x-ray 1.72 A q08881 620 352..613 +3mj2 pdb X-ray crystal structure of ITK complexed with inhibitor BMS-509744 x-ray 1.9 A q08881 620 352..613 +3mjw pdb PI3 Kinase gamma with a benzofuranone inhibitor x-ray 2.87 A p48736 1102 728..1089 +3ml8 pdb Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04691502 through Structure Based Drug Design x-ray 2.7 A p48736 1102 728..1089 +3ml9 pdb Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04691502 through Structure Based Drug Design x-ray 2.55 A p48736 1102 728..1089 +3mn3 pdb An inhibited conformation for the protein kinase domain of the Saccharomyces cerevisiae AMPK homolog Snf1 x-ray 2.38 A p06782 633 52..307 +3mpa pdb Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding x-ray 2.1 A q16539 360 9..349 +3mpm pdb LCK complexed with a pyrazolopyrimidine x-ray 1.95 A p06239 509 231..500 +3mpt pdb Crystal structure of P38 kinase in complex with a pyrrole-2-carboxamide inhibitor x-ray 1.89 A q16539 360 9..349 +3ms9 pdb ABL kinase in complex with imatinib and a fragment (FRAG1) in the myristate pocket x-ray 1.8 A;B p00520;p00520 1123;1123 ; 231..498;231..498 +3mss pdb Abl kinase in complex with imatinib and fragment (FRAG2) in the myristate site x-ray 1.95 A;B;C;D p00520;p00520;p00520;p00520 1123;1123;1123;1123 ;;; 231..498;231..498;231..498;231..498 +3mtf pdb Crystal structure of the ACVR1 kinase in complex with a 2-aminopyridine inhibitor x-ray 2.15 A;B q04771;q04771 509;509 ; 186..496;186..496 +3mtl pdb Crystal structure of the PCTAIRE1 kinase in complex with Indirubin E804 x-ray 2.4 A q00536 496 159..448 +3mv5 pdb Crystal structure of Akt-1-inhibitor complexes x-ray 2.47 A p31749 480 145..459 +3mvh pdb Crystal structure of Akt-1-inhibitor complexes x-ray 2.01 A +3mvj pdb Human cyclic AMP-dependent protein kinase PKA inhibitor complex x-ray 2.49 A;B;E p17612;p17612;p17612 351;351;351 ;; 30..339;30..339;30..339 +3mvl pdb P38 Alpha Map Kinase complexed with pyrrolotriazine inhibitor 7K x-ray 2.8 A;B q16539;q16539 360;360 ; 9..349;9..349 +3mvm pdb P38 Alpha Map Kinase complexed with pyrrolotriazine inhibitor 7V x-ray 2 A;B q16539;q16539 360;360 ; 9..349;9..349 +3mw1 pdb p38 kinase Crystal structure in complex with small molecule inhibitor x-ray 2.8 A q16539 360 9..349 +3mwu pdb Activated Calcium-Dependent Protein Kinase 1 from Cryptosporidium parvum (CpCDPK1) in complex with bumped kinase inhibitor RM-1-95 x-ray 1.98 A a3fq16 538 69..348 +3my0 pdb Crystal structure of the ACVRL1 (ALK1) kinase domain bound to LDN-193189 x-ray 2.65 A;B;C;D;E;F;G;H;I;J;K;L;M;N;O;P;Q;R;S;T p37023;p37023;p37023;p37023;p37023;p37023;p37023;p37023;p37023;p37023;p37023;p37023;p37023;p37023;p37023;p37023;p37023;p37023;p37023;p37023 503;503;503;503;503;503;503;503;503;503;503;503;503;503;503;503;503;503;503;503 ;;;;;;;;;;;;;;;;;;; 187..490;187..490;187..490;187..490;187..490;187..490;187..490;187..490;187..490;187..490;187..490;187..490;187..490;187..490;187..490;187..490;187..490;187..490;187..490;187..490 +3my1 pdb Structure of CDK9/cyclinT1 in complex with DRB x-ray 2.8 A p50750 372 12..321 +3my5 pdb CDk2/cyclinA in complex with DRB x-ray 2.1 A;C p24941;p24941 298;298 ; 1..292;1..292 +3myg pdb Aurora A Kinase complexed with SCH 1473759 x-ray 2.4 A o14965 403 120..386 +3n4t pdb "apo APH(2"")-IVa form I" x-ray 2.2 A o68183 301 3..264 +3n4u pdb "app APH(2"")-IVa form II" x-ray 2.2 A o68183 301 3..264 +3n4v pdb "apo APH(2"")-IVa form III" x-ray 2.4 A;B o68183;o68183 301;301 ; 3..264;3..264 +3n51 pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with bumped kinase inhibitor RM-1-95 x-ray 2.1 A q9bjf5 507 35..330 +3n9x pdb Crystal structure of Map Kinase from plasmodium berghei, PB000659.00.0 x-ray 2.05 A;B ; ; ; ; +3nax pdb PDK1 in complex with inhibitor MP7 x-ray 1.75 A o15530 556 79..400 +3nay pdb PDK1 in complex with inhibitor MP6 x-ray 2.6 A;B o15530;o15530 556;556 ; 79..400;79..400 +3ncg pdb Activated Calcium-Dependent Protein Kinase 1 from Cryptosporidium parvum (CpCDPK1) in complex with bumped kinase inhibitor NM-PP1 x-ray 2.49 A a3fq16 538 69..348 +3ncz pdb X-Ray Co-structure of Rho-Associated Protein Kinase (ROCK1) with a potent 2H-isoquinolin-1-one inhibitor x-ray 3 A;B;C;D q13464;q13464;q13464;q13464 1354;1354;1354;1354 ;;; 73..413;73..413;73..413;73..413 +3ndm pdb Crystal structure of Rho-Associated Protein Kinase (ROCK1) with a potent isoquinolone derivative x-ray 3.3 A;B;C;D q13464;q13464;q13464;q13464 1354;1354;1354;1354 ;;; 73..413;73..413;73..413;73..413 +3new pdb p38-alpha complexed with Compound 10 x-ray 2.51 A q16539 360 9..349 +3nga pdb Human CK2 catalytic domain in complex with CX-4945 x-ray 2.71 A;B p68400;p68400 391;391 ; 5..328;5..328 +3nie pdb Crystal Structure of PF11_0147 x-ray 2.3 A;B q7kqk7;q7kqk7 508;508 ; 99..452;99..452 +3niz pdb Cryptosporidium parvum cyclin-dependent kinase cgd5_2510 with ADP bound. x-ray 2.4 A q5crj8 295 2..290 +3nlb pdb Novel kinase profile highlights the temporal basis of context dependent checkpoint pathways to cell death x-ray 1.9 A o14757 476 6..317 +3nnu pdb Crystal structure of P38 alpha in complex with DP1376 x-ray 2.4 A q16539 360 9..349 +3nnv pdb Crystal structure of P38 alpha in complex with DP437 x-ray 2.1 A q16539 360 9..349 +3nnw pdb Crystal structure of P38 alpha in complex with DP802 x-ray 1.89 A q16539 360 9..349 +3nnx pdb Crystal structure of phosphorylated P38 alpha in complex with DP802 x-ray 2.28 A q16539 360 9..349 +3npc pdb Crystal structure of JNK2 complexed with BIRB796 x-ray 2.35 A;B p45984;p45984 424;424 ; 13..356;13..356 +3nr9 pdb Structure of human CDC2-like kinase 2 (CLK2) x-ray 2.89 A;B;C p49760;p49760;p49760 499;499;499 ;; 150..488;150..488;150..488 +3nrm pdb Imidazo[1,2-a]pyrazine-based Aurora Kinase Inhibitors x-ray 3.05 A o14965 403 120..386 +3ns9 pdb Crystal structure of CDK2 in complex with inhibitor BS-194 x-ray 1.78 A p24941 298 1..292 +3nsz pdb Human CK2 catalytic domain in complex with AMPPN x-ray 1.3 A p68400 391 5..328 +3nun pdb phosphoinositide-dependent kinase-1 (PDK1) with lead compound x-ray 2.2 A o15530 556 79..400 +3nup pdb CDK6 (monomeric) in complex with inhibitor x-ray 2.6 A q00534 326 9..303 +3nus pdb phosphoinositide-dependent kinase-1 (PDK1) with fragment8 x-ray 2.75 A o15530 556 79..400 +3nuu pdb phosphoinositide-dependent kinase-1 (PDK1) with fragment11 x-ray 1.9803 A o15530 556 79..400 +3nux pdb CDK6 (monomeric) in complex with inhibitor x-ray 2.7 A q00534 326 9..303 +3nuy pdb phosphoinositide-dependent kinase-1 (PDK1) with fragment17 x-ray 2.1 A o15530 556 79..400 +3nw5 pdb Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with a carbon-linked proline isostere inhibitor (11B) x-ray 2.14 A p08069 1367 970..1264 +3nw6 pdb Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with a carbon-linked proline isostere inhibitor (11A) x-ray 2.2 A p08069 1367 970..1264 +3nw7 pdb Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with a carbon-linked proline isostere inhibitor (34) x-ray 2.11 A p08069 1367 970..1264 +3nww pdb P38 Alpha kinase complexed with a 2-aminothiazol-5-yl-pyrimidine based inhibitor x-ray 2.09 A q16539 360 9..349 +3nx8 pdb human cAMP dependent protein kinase in complex with phenol x-ray 2 A p17612 351 30..339 +3nyn pdb Crystal Structure of G Protein-Coupled Receptor Kinase 6 in Complex with Sangivamycin x-ray 2.72 A;B p43250;p43250 576;576 ; 184..526;184..526 +3nyo pdb Crystal Structure of G Protein-Coupled Receptor Kinase 6 in Complex with AMP x-ray 2.92 A;B p43250;p43250 576;576 ; 184..526;184..526 +3nyv pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with non-specific inhibitor WHI-P180 x-ray 1.88 A q9bjf5 507 35..330 +3nyx pdb Non-phosphorylated TYK2 JH1 domain with Quinoline-Thiadiazole-Thiophene Inhibitor x-ray 2.5 A p29597 1187 576..879,887..1166 +3nz0 pdb Non-phosphorylated TYK2 kinase with CMP6 x-ray 2 A p29597 1187 576..879,887..1166 +3nzs pdb Structure-based Optimization of Pyrazolo -Pyrimidine and -Pyridine Inhibitors of PI3-Kinase x-ray 2.75 A p48736 1102 728..1089 +3nzu pdb Structure-based Optimization of Pyrazolo -Pyrimidine and -Pyridine Inhibitors of PI3-Kinase x-ray 2.6 A p48736 1102 728..1089 +3o0g pdb Crystal Structure of Cdk5:p25 in complex with an ATP analogue x-ray 1.95 A;B q00535;q00535 292;292 ; 1..290;1..290 +3o17 pdb Crystal Structure of JNK1-alpha1 isoform x-ray 3 A;B p45983;p45983 427;427 ; 12..357;12..357 +3o23 pdb Human unphosphorylated IGF1-R Kinase domain in complex with an hydantoin inhibitor x-ray 2.1 A p08069 1367 970..1264 +3o2m pdb Crystal Structure of JNK1-alpha1 isoform complex with a biaryl tetrazol (A-82118) x-ray 2.7 A;B p45983;p45983 427;427 ; 12..357;12..357 +3o50 pdb Crystal structure of benzamide 9 bound to AuroraA x-ray 2 A;B o14965;o14965 403;403 ; 120..386;120..386 +3o51 pdb Crystal structure of anthranilamide 10 bound to AuroraA x-ray 3.2 A o14965 403 120..386 +3o71 pdb Crystal structure of ERK2/DCC peptide complex x-ray 1.95 A p63086 358 17..320 +3o7l pdb Crystal Structure of phospholamban (1-19):PKA C-subunit:AMP-PNP:Mg2+ complex x-ray 2.8 B;D p05132;p05132 351;351 ; 28..339;28..339 +3o8p pdb Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding x-ray 2.1 A q16539 360 9..349 +3o8t pdb Conformational plasticity of p38 MAP kinase DFG-motif mutants in response to inhibitor binding x-ray 2 A q16539 360 9..349 +3o8u pdb Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding x-ray 2.1 A q16539 360 9..349 +3o96 pdb Crystal Structure of Human AKT1 with an Allosteric Inhibitor x-ray 2.7 A p31749 480 145..459 +3oaw pdb 4-Methylpteridineones as Orally Active and Selective PI3K/mTOR Dual Inhibitors x-ray 2.75 A p48736 1102 728..1089 +3obg pdb Conformational plasticity of p38 MAP kinase DFG mutants in response to inhibitor binding x-ray 2.8 A q16539 360 9..349 +3obj pdb Conformational plasticity of p38 MAP kinase DFG mutants in response to inhibitor binding x-ray 2.4 A q16539 360 9..349 +3oc1 pdb Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding x-ray 2.59 A q16539 360 9..349 +3ocb pdb Akt1 kinase domain with pyrrolopyrimidine inhibitor x-ray 2.7 A;B ; ; ; ; +3ocg pdb P38 Alpha kinase complexed with a 5-amino-pyrazole based inhibitor x-ray 2.21 A q16539 360 9..349 +3ocs pdb Crystal structure of bruton's tyrosine kinase in complex with inhibitor CGI1746 x-ray 1.8 A q06187 659 382..648 +3oct pdb Crystal structure of bruton's tyrosine kinase mutant V555R in complex with dasatinib x-ray 1.95 A q06187 659 382..648 +3od6 pdb Crystal structure of p38alpha Y323T active mutant x-ray 2.682 X q16539 360 9..349 +3ody pdb Crystal structure of p38alpha Y323Q active mutant x-ray 2.2 X q16539 360 9..349 +3odz pdb Crystal structure of P38alpha Y323R active mutant x-ray 2.3 X q16539 360 9..349 +3oef pdb Crystal structure of Y323F inactive mutant of p38alpha MAP kinase x-ray 1.6 X q16539 360 9..349 +3oez pdb crystal structure of the L317I mutant of the chicken c-Src tyrosine kinase domain complexed with imatinib x-ray 2.4 A;B p00523;p00523 533;533 ; 256..526;256..526 +3of0 pdb crystal structure of the L317I mutant of the chicken c-Src tyrosine kinase domain x-ray 2.7 A;B p00523;p00523 533;533 ; 256..526;256..526 +3ofm pdb Structure of a human CK2alpha prime, the paralog isoform of the catalytic subunit of protein kinase CK2 from Homo sapiens x-ray 2 A p19784 350 13..330 +3og7 pdb B-Raf Kinase V600E oncogenic mutant in complex with PLX4032 x-ray 2.45 A;B p15056;p15056 766;766 ; 449..717;449..717 +3oht pdb Crystal Structure of Salmo Salar p38alpha x-ray 2.7 A;B a9ujz9;a9ujz9 361;361 ; 10..347;10..347 +3omv pdb Crystal structure of c-raf (raf-1) x-ray 4 A;B p04049;p04049 648;648 ; 344..611;344..611 +3oog pdb human cAMP-dependent protein kinase in complex with a small fragment x-ray 2 A p17612 351 30..339 +3oom pdb Crystal structure of the ACVR1 kinase domain in complex with the imidazo[1,2-b]pyridazine inhibitor K00507 x-ray 2 A q04771 509 186..496 +3op5 pdb Human vaccinia-related kinase 1 x-ray 2.4 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +3ori pdb Mycobacterium tuberculosis PknB kinase domain L33D mutant (crystal form 1) x-ray 2 A;B;C;D p9wi81;p9wi81;p9wi81;p9wi81 626;626;626;626 ;;; 8..275;8..275;8..275;8..275 +3ork pdb Mycobacterium tuberculosis PknB kinase domain L33D mutant (crystal form 2) x-ray 1.6 A p9wi81 626 8..275 +3orl pdb Mycobacterium tuberculosis PknB kinase domain L33D mutant (crystal form 3) x-ray 2.9 A p9wi81 626 8..275 +3orm pdb Mycobacterium tuberculosis PknB kinase domain D76A mutant x-ray 2.5 A p9wi81 626 8..275 +3orn pdb Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4987655 and MgAMP-PNP x-ray 2.8 A q02750 393 63..365 +3oro pdb Mycobacterium tuberculosis PknB kinase domain L33D mutant (crystal form 4) x-ray 1.9 A p9wi81 626 8..275 +3orp pdb Mycobacterium tuberculosis PknB kinase domain L33D mutant (crystal form 5) x-ray 2.1 A p9wi81 626 8..275 +3ort pdb Mycobacterium tuberculosis PknB kinase domain L33D mutant (crystal form 6) x-ray 1.9 A p9wi81 626 8..275 +3orx pdb PDK1 mutant bound to allosteric disulfide fragment inhibitor 1F8 x-ray 2.2044 A;B;C;D;E;F;G;H o15530;o15530;o15530;o15530;o15530;o15530;o15530;o15530 556;556;556;556;556;556;556;556 ;;;;;;; 79..400;79..400;79..400;79..400;79..400;79..400;79..400;79..400 +3orz pdb PDK1 mutant bound to allosteric disulfide fragment activator 2A2 x-ray 1.9995 A;B;C;D o15530;o15530;o15530;o15530 556;556;556;556 ;;; 79..400;79..400;79..400;79..400 +3os3 pdb Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4858061 and MgATP x-ray 2.8 A q02750 393 63..365 +3ot3 pdb X-ray crystal structure of compound 22k bound to human Chk1 kinase domain x-ray 1.44 A o14757 476 6..317 +3ot8 pdb X-ray crystal structure of compound 17r bound to human Chk1 kinase domain x-ray 1.6455 A o14757 476 6..317 +3otu pdb PDK1 mutant bound to allosteric disulfide fragment activator JS30 x-ray 2.1013 A o15530 556 79..400 +3otv pdb Crystal structure of the intracellular domain of Rv3910 from Mycobacterium tuberculosis x-ray 3.094 A;B;C;D p9wjk3;p9wjk3;p9wjk3;p9wjk3 1184;1184;1184;1184 ;;; 723..879;723..879;723..879;723..879 +3ouk pdb Crystal structure of Rv3910 from Mycobacterium Tuberculosis x-ray 3.402 A p9wjk3 1184 723..879 +3oun pdb Crystal structure of the FhaA FHA domain complexed with the intracellular domain of Rv3910 x-ray 2.705 B p9wjk3 1184 723..879 +3ovv pdb Human cAMP-dependent protein kinase in complex with an inhibitor x-ray 1.58 A p17612 351 30..339 +3ow3 pdb Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors x-ray 1.9 A p05132 351 28..339 +3ow4 pdb Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors x-ray 2.6 A;B p31749;p31749 480;480 ; 145..459;145..459 +3owj pdb Human CK2 catalytic domain in complex with a pyridocarbazole derivative inhibitor x-ray 1.85 A p68400 391 5..328 +3owk pdb Human CK2 catalytic domain in complex with a benzopyridoindole derivative inhibitor x-ray 1.8 A p68400 391 5..328 +3owl pdb Human CK2 catalytic domain in complex with a benzopyridoindole derivative inhibitor x-ray 2.1 A p68400 391 5..328 +3owp pdb Human cAMP-dependent protein kinase in complex with an inhibitor x-ray 1.88 A p17612 351 30..339 +3oxi pdb Design and Synthesis of Disubstituted Thiophene and Thiazole Based Inhibitors of JNK for the Treatment of Neurodegenerative Diseases x-ray 2.2 A p53779 464 52..396 +3oxt pdb Human cAMP-dependent protein kinase in complex with an inhibitor x-ray 2.2 A p17612 351 30..339 +3oxz pdb Crystal structure of ABL kinase domain bound with a DFG-out inhibitor AP24534 x-ray 2.2 A p00520 1123 231..498 +3oy1 pdb Highly Selective c-Jun N-Terminal Kinase (JNK) 2 and 3 Inhibitors with In Vitro CNS-like Pharmacokinetic Properties x-ray 1.7 A p53779 464 52..396 +3oy3 pdb Crystal structure of ABL T315I mutant kinase domain bound with a DFG-out inhibitor AP24589 x-ray 1.95 A;B p00520;p00520 1123;1123 ; 231..498;231..498 +3oz6 pdb Crystal structure of MapK from Cryptosporidium Parvum, cgd2_1960 x-ray 2.37 A;B a3fq79;a3fq79 710;710 ; 7..341;7..341 +3p08 pdb Crystal structure of the human BTK kinase domain x-ray 2.3 A;B q06187;q06187 659;659 ; 382..648;382..648 +3p0m pdb Human cAMP-dependent protein kinase in complex with an inhibitor x-ray 2.03 A p17612 351 30..339 +3p1a pdb Structure of human Membrane-associated Tyrosine- and Threonine-specific cdc2-inhibitory kinase MYT1 (PKMYT1) x-ray 1.7 A q99640 499 108..419 +3p23 pdb Crystal structure of the Human kinase and RNase domains in complex with ADP x-ray 2.7 A;B;C;D o75460;o75460;o75460;o75460 977;977;977;977 ;;; 571..851;571..851;571..851;571..851 +3p2b pdb Crystal Structure of PI3K gamma with 3-(2-morpholino-6-(pyridin-3-ylamino)pyrimidin-4-yl)phenol x-ray 3.2 A p48736 1102 728..1089 +3p4k pdb The third conformation of p38a MAP kinase observed in phosphorylated p38a and in solution x-ray 2.304 A +3p5k pdb P38 inhibitor-bound x-ray 2.09 A p47811 360 9..349 +3p78 pdb P38 inhibitor-bound x-ray 2.3 A p47811 360 9..349 +3p79 pdb P38 inhibitor-bound x-ray 2.1 A p47811 360 9..349 +3p7a pdb p38 inhibitor-bound x-ray 2.31 A p47811 360 9..349 +3p7b pdb p38 inhibitor-bound x-ray 1.9 A p47811 360 9..349 +3p7c pdb p38 inhibitor-bound x-ray 2.3 A p47811 360 9..349 +3p86 pdb Crystal structure of CTR1 kinase domain mutant D676N in complex with staurosporine x-ray 2.496 A;B q05609;q05609 821;821 ; 541..805;541..805 +3p9j pdb Aurora A kinase domain with phthalazinone pyrazole inhibitor x-ray 2.8 A o14965 403 120..386 +3pa3 pdb X-ray crystal structure of compound 70 bound to human CHK1 kinase domain x-ray 1.4 A o14757 476 6..317 +3pa4 pdb X-ray crystal structure of compound 2a bound to human CHK1 kinase domain x-ray 1.59 A o14757 476 6..317 +3pa5 pdb X-ray crystal structure of compound 1 bound to human CHK1 kinase domain x-ray 1.7 A o14757 476 6..317 +3pdt pdb Crystal Structure of the C-terminal Truncated Alpha-Kinase Domain of Myosin Heavy chain Kinase x-ray 1.8 A p42527 1146 551..805 +3pe1 pdb Crystal structure of human protein kinase CK2 alpha subunit in complex with the inhibitor CX-4945 x-ray 1.6 A p68400 391 5..328 +3pe2 pdb Crystal structure of human protein kinase CK2 in complex with the inhibitor CX-5011 x-ray 1.9 A p68400 391 5..328 +3pfq pdb Crystal Structure and Allosteric Activation of Protein Kinase C beta II x-ray 4 A p68403 671 338..665 +3pg1 pdb MAP kinase LmaMPK10 from Leishmania major (1.95 angs resolution) x-ray 1.95 A q4qhj8 407 19..325 +3pg3 pdb Human p38 MAP Kinase in Complex with RL182 x-ray 2 A q16539 360 9..349 +3pix pdb Crystal structure of BTK kinase domain complexed with 2-Isopropyl-7-(4-methyl-piperazin-1-yl)-4-(5-methyl-2H-pyrazol-3-ylamino)-2H-phthalazin-1-one x-ray 1.85 A q06187 659 382..648 +3piy pdb Crystal structure of BTK kinase domain complexed with R406 x-ray 2.55 A q06187 659 382..648 +3piz pdb Crystal structure of BTK kinase domain complexed with (5-Amino-1-o-tolyl-1H-pyrazol-4-yl)-[3-(1-methanesulfonyl-piperidin-4-yl)-phenyl]-methanone x-ray 2.21 A q06187 659 382..648 +3pj1 pdb Crystal structure of BTK kinase domain complexed with 3-(2,6-Dichloro-phenyl)-7-[4-(2-diethylamino-ethoxy)-phenylamino]-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one x-ray 2 A q06187 659 382..648 +3pj2 pdb Crystal structure of BTK kinase domain complexed with 2-[4-(2-Diethylamino-ethoxy)-phenylamino]-6-(4-fluoro-phenoxy)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one x-ray 1.75 A q06187 659 382..648 +3pj3 pdb Crystal structure of BTK kinase domain complexed with 2-Methyl-5-[(E)-(3-phenyl-acryloyl)amino]-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-benzamide x-ray 1.85 A q06187 659 382..648 +3pj8 pdb Structure of CDK2 in complex with a Pyrazolo[4,3-d]pyrimidine Bioisostere of Roscovitine. x-ray 1.96 A p24941 298 1..292 +3pjc pdb Crystal structure of JAK3 complexed with a potent ATP site inhibitor showing high selectivity within the Janus kinase family x-ray 2.2 A p52333 1124 508..788,820..1097 +3pls pdb RON in complex with ligand AMP-PNP x-ray 2.24 A q04912 1400 1085..1344 +3poo pdb human cAMP-dependent protein kinase in complex with an inhibitor x-ray 1.6 A p17612 351 30..339 +3poz pdb EGFR Kinase domain complexed with tak-285 x-ray 1.5 A p00533 1210 708..1003 +3pp0 pdb Crystal Structure of the Kinase domain of Human HER2 (erbB2). x-ray 2.25 A;B p04626;p04626 1255;1255 ; 716..992;716..992 +3pp1 pdb Crystal Structure of the Human Mitogen-activated protein kinase kinase 1 (MEK 1) in complex with ligand and MgATP x-ray 2.7 A q02750 393 63..365 +3ppj pdb Human B-Raf Kinase in Complex with a Furopyridine Inhibitor x-ray 3.7 A;B p15056;p15056 766;766 ; 449..717;449..717 +3ppk pdb Human B-Raf Kinase in Complex with a Non-Oxime Furopyridine Inhibitor x-ray 3 A;B p15056;p15056 766;766 ; 449..717;449..717 +3ppz pdb Crystal structure of CTR1 kinase domain in complex with staurosporine x-ray 2.99 A;B q05609;q05609 821;821 ; 541..805;541..805 +3pre pdb Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors. x-ray 2.91 A p48736 1102 728..1089 +3prf pdb Crystal Structure of Human B-Raf Kinase Domain in Complex with a Non-Oxime Furopyridine Inhibitor x-ray 2.9 A;B p15056;p15056 766;766 ; 449..717;449..717 +3pri pdb Crystal Structure of Human B-Raf Kinase in Complex with a Non-Oxime Furopyridine Inhibitor x-ray 3.5 A;B p15056;p15056 766;766 ; 449..717;449..717 +3prz pdb Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors. x-ray 2.6 A p48736 1102 728..1089 +3ps6 pdb Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors. x-ray 2.6 A p48736 1102 728..1089 +3psb pdb Furo[2,3-c]pyridine-based Indanone Oximes as Potent and Selective B-Raf Inhibitors x-ray 3.4 A;B p15056;p15056 766;766 ; 449..717;449..717 +3psc pdb Bovine GRK2 in complex with Gbetagamma subunits x-ray 2.67 A p21146 689 187..532 +3psd pdb Non-oxime pyrazole based inhibitors of B-Raf kinase x-ray 3.6 A;B p15056;p15056 766;766 ; 449..717;449..717 +3ptg pdb Design and Synthesis of a Novel, Orally Efficacious Tri-substituted Thiophene Based JNK Inhibitor x-ray 2.43 A p53779 464 52..396 +3pup pdb Structure of Glycogen Synthase Kinase 3 beta (GSK3B) in complex with a ruthenium octasporine ligand (OS1) x-ray 2.99 A;B p49841;p49841 420;420 ; 55..377;55..377 +3pvb pdb Crystal structure of (73-244)RIa:C holoenzyme of cAMP-dependent Protein kinase x-ray 3.3 A p05132 351 28..339 +3pvg pdb Crystal structure of Z. mays CK2 alpha subunit in complex with the inhibitor 4,5,6,7-tetrabromo-1-carboxymethylbenzimidazole (K68) x-ray 1.5 A p28523 332 11..323 +3pvu pdb Bovine GRK2 in complex with Gbetagamma subunits and a selective kinase inhibitor (CMPD101) x-ray 2.48 A p21146 689 187..532 +3pvw pdb Bovine GRK2 in complex with Gbetagamma subunits and a selective kinase inhibitor (CMPD103A) x-ray 2.49 A p21146 689 187..532 +3pwd pdb Crystal structure of maize CK2 in complex with NBC (Z1) x-ray 2.2 A p28523 332 11..323 +3pwy pdb Crystal structure of an extender (SPD28345)-modified human PDK1 complex 2 x-ray 3.5 A o15530 556 79..400 +3pxf pdb CDK2 in complex with two molecules of 8-anilino-1-naphthalene sulfonate x-ray 1.8 A p24941 298 1..292 +3pxk pdb FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH Pyrrolo[2,3-d]thiazole x-ray 1.79 A;B q05397;q05397 1052;1052 ; 409..693;409..693 +3pxq pdb CDK2 in complex with 3 molecules of 8-anilino-1-naphthalene sulfonate x-ray 1.9 A p24941 298 1..292 +3pxr pdb Apo CDK2 crystallized from Jeffamine x-ray 2 A p24941 298 1..292 +3pxy pdb CDK2 in complex with inhibitor JWS648 x-ray 1.8 A p24941 298 1..292 +3pxz pdb CDK2 ternary complex with JWS648 and ANS x-ray 1.7 A p24941 298 1..292 +3py0 pdb CDK2 in complex with inhibitor SU9516 x-ray 1.75 A p24941 298 1..292 +3py1 pdb CDK2 ternary complex with SU9516 and ANS x-ray 2.05 A p24941 298 1..292 +3py3 pdb Crystal structure of phosphorylated p38alpha MAP kinase x-ray 2.1 A p47811 360 9..349 +3pyy pdb Discovery and Characterization of a Cell-Permeable, Small-molecule c-Abl Kinase Activator that Binds to the Myristoyl Binding Site x-ray 1.85 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +3pze pdb JNK1 in complex with inhibitor x-ray 2 A p45983 427 12..357 +3pzh pdb Crystal structure of maize CK2 alpha in complex with emodin at 1.92 A resolution x-ray 1.919 A p28523 332 11..323 +3q04 pdb Crystal structure of the apo-form of human CK2 alpha at pH 8.5 x-ray 1.8 A p68400 391 5..328 +3q2j pdb "Crystal Structure of 3',5""-Aminoglycoside Phosphotransferase Type IIIa Protein Kinase Inhibitor CKI-7 Complex" x-ray 2.1501 A;B p0a3y5;p0a3y5 264;264 ; 3..264;3..264 +3q2m pdb Crystal Structure of Spectinomycin Phosphotransferase, APH(9)-Ia, Protein Kinase Inhibitor CKI-7 Complex x-ray 2.9 A o06916 331 5..293 +3q32 pdb Structure of Janus kinase 2 with a pyrrolotriazine inhibitor x-ray 2.5 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +3q3b pdb 6-Amino-4-(pyrimidin-4-yl)pyridones: Novel Glycogen Synthase Kinase-3 Inhibitors x-ray 2.7 A;B p49841;p49841 420;420 ; 55..377;55..377 +3q4c pdb Crystal Structure of Wild Type BRAF kinase domain in complex with organometallic inhibitor CNS292 x-ray 3.2 A;B p15056;p15056 766;766 ; 449..717;449..717 +3q4t pdb Crystal structure of Activin receptor type-IIA (ACVR2A) kinase domain in complex with dorsomorphin x-ray 1.96 A;B p27037;p27037 513;513 ; 180..476;180..476 +3q4u pdb Crystal structure of the ACVR1 kinase domain in complex with LDN-193189 x-ray 1.82 A;B;C;D q04771;q04771;q04771;q04771 509;509;509;509 ;;; 186..496;186..496;186..496;186..496 +3q4z pdb Structure of unphosphorylated PAK1 kinase domain x-ray 1.887 A;B q13153;q13153 545;545 ; 261..522;261..522 +3q52 pdb Structure of phosphorylated PAK1 kinase domain x-ray 1.801 A q13153 545 261..522 +3q53 pdb Structure of phosphorylated PAK1 kinase domain in complex with ATP x-ray 2.09 A q13153 545 261..522 +3q5i pdb Crystal Structure of PBANKA_031420 x-ray 2.1 A a0a509ahb6 523 38..335 +3q5z pdb Crystal structure of virulent allele ROP5B pseudokinase domain x-ray 1.9 A f2ygr7 549 234..534 +3q60 pdb Crystal structure of virulent allele ROP5B pseudokinase domain bound to ATP x-ray 1.72 A f2ygr7 549 234..534 +3q6u pdb Structure of the apo MET receptor kinase in the dually-phosphorylated, activated state x-ray 1.6 A p08581 1390 1079..1341 +3q6w pdb Structure of dually-phosphorylated MET receptor kinase in complex with an MK-2461 analog with specificity for the activated receptor x-ray 1.75 A p08581 1390 1079..1341 +3q96 pdb B-Raf kinase domain in complex with a tetrahydronaphthalene inhibitor x-ray 3.1 A;B p15056;p15056 766;766 ; 449..717;449..717 +3q9w pdb Crystal structure of human CK2 alpha in complex with emodin at pH 8.5 x-ray 1.7 A p68400 391 5..328 +3q9x pdb Crystal structure of human CK2 alpha in complex with emodin at pH 6.5 x-ray 2.2 A;B p68400;p68400 391;391 ; 5..328;5..328 +3q9y pdb Crystal structure of human CK2 alpha in complex with Quinalizarin at pH 8.5 x-ray 1.8 A p68400 391 5..328 +3q9z pdb Crystal structure of human CK2 alpha in complex with Quinalizarin at pH 6.5 x-ray 2.2 A;B p68400;p68400 391;391 ; 5..328;5..328 +3qa0 pdb Crystal structure of the apo-form of human CK2 alpha at pH 6.5 x-ray 2.5 A;B p68400;p68400 391;391 ; 5..328;5..328 +3qa8 pdb Crystal Structure of inhibitor of kappa B kinase beta x-ray 3.6 A;B;C;D;E;F;G;H q6int1;q6int1;q6int1;q6int1;q6int1;q6int1;q6int1;q6int1 742;742;742;742;742;742;742;742 ;;;;;;; 3..274;3..274;3..274;3..274;3..274;3..274;3..274;3..274 +3qal pdb Crystal Structure of Arg280Ala mutant of Catalytic subunit of cAMP-dependent Protein Kinase x-ray 1.7 E p05132 351 28..339 +3qam pdb Crystal Structure of Glu208Ala mutant of catalytic subunit of cAMP-dependent protein kinase x-ray 1.92 E p05132 351 28..339 +3qaq pdb Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 1 x-ray 2.9 A p48736 1102 728..1089 +3qar pdb Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 32 x-ray 2.65 A p48736 1102 728..1089 +3qbn pdb Structure of Human Aurora A in Complex with a diaminopyrimidine x-ray 3.5 A o14965 403 120..386 +3qc4 pdb PDK1 in complex with DFG-OUT inhibitor xxx x-ray 1.8 A;B o15530;o15530 556;556 ; 79..400;79..400 +3qc9 pdb Crystal structure of cross-linked bovine GRK1 T8C/N480C double mutant complexed with ADP and Mg x-ray 2.7 A;B;C;D p28327;p28327;p28327;p28327 561;561;561;561 ;;; 187..529;187..529;187..529;187..529 +3qcq pdb Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-(3-Amino-1H-indazol-6-yl)-N4-ethyl-2,4-pyrimidinediamine x-ray 2.501 A o15530 556 79..400 +3qcs pdb Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-[2-Amino-6-(4-morpholinyl)-4-pyrimidinyl]-1H-indazol-3-amine x-ray 2.487 A o15530 556 79..400 +3qcx pdb Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-{2-Amino-6-[(3R)-3-methyl-4-morpholinyl]-4-pyrimidinyl}-1H-indazol-3-amine x-ray 2.3 A o15530 556 79..400 +3qcy pdb Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 4-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-N-phenyl-2-morpholinecarboxamide x-ray 2.2 A o15530 556 79..400 +3qd0 pdb Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with (2R,5S)-1-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-6-methyl-N-phenyl-3-piperidinecarboxamide x-ray 1.99 A o15530 556 79..400 +3qd2 pdb Crystal structure of mouse PERK kinase domain x-ray 2.81 B q9z2b5 1114 584..1087 +3qd3 pdb Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 1,1-Dimethylethyl {(3R,6S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-6-methyl-3-piperidinyl}carbamate x-ray 2 A o15530 556 79..400 +3qd4 pdb Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 1,1-Dimethylethyl{(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-5-methyl-3-piperidinyl}carbamate x-ray 2.3 A o15530 556 79..400 +3qf9 pdb Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a furan-thiazolidinedione ligand x-ray 2.2 A +3qfv pdb MRCK beta in complex with TPCA-1 x-ray 2.65 A;B q9y5s2;q9y5s2 1711;1711 ; 56..396;56..396 +3qgw pdb Crystal Structure of ITK kinase bound to an inhibitor x-ray 2.1 A;B q08881;q08881 620;620 ; 352..613;352..613 +3qgy pdb Crystal structure of ITK inhibitor complex x-ray 2.1 A;B q08881;q08881 620;620 ; 352..613;352..613 +3qhr pdb Structure of a pCDK2/CyclinA transition-state mimic x-ray 2.17 A;C ; ; ; ; +3qhw pdb Structure of a pCDK2/CyclinA transition-state mimic x-ray 1.91 A;C ; ; ; ; +3qjz pdb Crystal structure of PI3K-gamma in complex with benzothiazole 1 x-ray 2.9 A p48736 1102 728..1089 +3qk0 pdb Crystal structure of PI3K-gamma in complex with benzothiazole 82 x-ray 2.85 A p48736 1102 728..1089 +3qkk pdb Spirochromane Akt Inhibitors x-ray 2.3 A p31749 480 145..459 +3qkl pdb Spirochromane Akt Inhibitors x-ray 1.9 A p31749 480 145..459 +3qkm pdb Spirocyclic sulfonamides as AKT inhibitors x-ray 2.2 A p31749 480 145..459 +3ql8 pdb CDK2 in complex with inhibitor JWS-6-260 x-ray 1.9 A p24941 298 1..292 +3qlf pdb Crystal structure of the L317I mutant of the C-src tyrosine kinase domain complexed with pyrazolopyrimidine 5 x-ray 2.75 A;B p00523;p00523 533;533 ; 256..526;256..526 +3qlg pdb Crystal structure of the L317I mutant of the C-src tyrosine kinase domain complexed with dasatinib x-ray 2.75 A;B p00523;p00523 533;533 ; 256..526;256..526 +3qqf pdb CDK2 in complex with inhibitor L1 x-ray 1.75 A p24941 298 1..292 +3qqg pdb CDK2 in complex with inhibitor L2-5 x-ray 1.9 A p24941 298 1..292 +3qqh pdb CDK2 in complex with inhibitor L2-2 x-ray 1.87 A p24941 298 1..292 +3qqj pdb CDK2 in complex with inhibitor L2 x-ray 1.7 A p24941 298 1..292 +3qqk pdb CDK2 in complex with inhibitor L4 x-ray 1.86 A p24941 298 1..292 +3qql pdb CDK2 in complex with inhibitor L3 x-ray 1.85 A p24941 298 1..292 +3qqu pdb Cocrystal structure of unphosphorylated igf with pyrimidine 8 x-ray 2.9 A;B;C;D p08069;p08069;p08069;p08069 1367;1367;1367;1367 ;;; 970..1264;970..1264;970..1264;970..1264 +3qri pdb The crystal structure of human abl1 kinase domain in complex with DCC-2036 x-ray 2.1 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +3qrj pdb The crystal structure of human abl1 kinase domain T315I mutant in complex with DCC-2036 x-ray 1.82 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +3qrk pdb The crystal structure of human abl1 kinase domain in complex with DP-987 x-ray 2.3 A p00519 1130 231..498 +3qrt pdb CDK2 in complex with inhibitor NSK-MC2-55 x-ray 1.75 A p24941 298 1..292 +3qru pdb CDK2 in complex with inhibitor NSK-MC1-12 x-ray 1.95 A p24941 298 1..292 +3qti pdb c-Met Kinase in Complex with NVP-BVU972 x-ray 2 A;B p08581;p08581 1390;1390 ; 1079..1341;1079..1341 +3qtq pdb CDK2 in complex with inhibitor RC-1-137 x-ray 1.8 A p24941 298 1..292 +3qtr pdb CDK2 in complex with inhibitor RC-1-148 x-ray 1.85 A p24941 298 1..292 +3qts pdb CDK2 in complex with inhibitor RC-2-12 x-ray 1.9 A p24941 298 1..292 +3qtu pdb CDK2 in complex with inhibitor RC-2-132 x-ray 1.82 A p24941 298 1..292 +3qtw pdb CDK2 in complex with inhibitor RC-2-13 x-ray 1.85 A p24941 298 1..292 +3qtx pdb CDK2 in complex with inhibitor RC-2-35 x-ray 1.95 A p24941 298 1..292 +3qtz pdb CDK2 in complex with inhibitor RC-2-36 x-ray 2 A p24941 298 1..292 +3qu0 pdb CDK2 in complex with inhibitor RC-2-38 x-ray 1.95 A p24941 298 1..292 +3qud pdb Human p38 MAP Kinase in Complex with 2-amino-phenylamino-benzophenone x-ray 2 A q16539 360 9..349 +3que pdb Human p38 MAP Kinase in Complex with Skepinone-L x-ray 2.7 A q16539 360 9..349 +3qup pdb Inhibitor bound structure of the kinase domain of the murine receptor tyrosine kinase TYRO3 (Sky) x-ray 1.9 A p55144 880 499..796 +3qwj pdb CDK2 in complex with inhibitor KVR-1-142 x-ray 1.75 A p24941 298 1..292 +3qwk pdb CDK2 in complex with inhibitor KVR-1-150 x-ray 1.85 A p24941 298 1..292 +3qx2 pdb CDK2 in complex with inhibitor KVR-1-190 x-ray 1.75 A p24941 298 1..292 +3qx4 pdb CDK2 in complex with inhibitor KVR-1-78 x-ray 1.92 A p24941 298 1..292 +3qxo pdb CDK2 in complex with inhibitor KVR-1-84 x-ray 1.75 A p24941 298 1..292 +3qxp pdb CDK2 in complex with inhibitor RC-3-89 x-ray 1.75 A p24941 298 1..292 +3qyw pdb Crystal structure of ERK2 in complex with an inhibitor x-ray 1.5 A p63086 358 17..320 +3qyz pdb Crystal structure of ERK2 in complex with an inhibitor x-ray 1.46 A p63086 358 17..320 +3qzf pdb CDK2 in complex with inhibitor JWS-6-52 x-ray 2 A p24941 298 1..292 +3qzg pdb CDK2 in complex with inhibitor JWS-6-76 x-ray 1.75 A p24941 298 1..292 +3qzh pdb CDK2 in complex with inhibitor KVR-1-124 x-ray 1.95 A p24941 298 1..292 +3qzi pdb CDK2 in complex with inhibitor KVR-1-126 x-ray 1.75 A p24941 298 1..292 +3r00 pdb The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors x-ray 2.1 A p11309 313 36..296 +3r01 pdb The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors x-ray 2.6 A p11309 313 36..296 +3r02 pdb The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors x-ray 1.95 A p11309 313 36..296 +3r04 pdb The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors x-ray 1.7 A p11309 313 36..296 +3r0t pdb Crystal structure of human protein kinase CK2 alpha subunit in complex with the inhibitor CX-5279 x-ray 1.75 A p68400 391 5..328 +3r1n pdb MK3 kinase bound to Compound 5b x-ray 2.09 A q16644 382 36..343 +3r1q pdb CDK2 in complex with inhibitor KVR-1-102 x-ray 1.85 A p24941 298 1..292 +3r1s pdb CDK2 in complex with inhibitor KVR-1-127 x-ray 1.8 A p24941 298 1..292 +3r1y pdb CDK2 in complex with inhibitor KVR-1-134 x-ray 1.8 A p24941 298 1..292 +3r21 pdb Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I) x-ray 2.9 A o14965 403 120..386 +3r22 pdb Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I) x-ray 2.9 A o14965 403 120..386 +3r28 pdb CDK2 in complex with inhibitor KVR-1-140 x-ray 1.75 A p24941 298 1..292 +3r2b pdb MK2 kinase bound to Compound 5b x-ray 2.9 A;B;C;D;E;F;G;H;I;J;K;L p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137 400;400;400;400;400;400;400;400;400;400;400;400 ;;;;;;;;;;; 59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369 +3r2y pdb MK2 kinase bound to Compound 1 x-ray 3 A p49137 400 59..369 +3r30 pdb MK2 kinase bound to Compound 2 x-ray 3.2 A p49137 400 59..369 +3r63 pdb Structure of ERK2 (SPE) mutant (S246E) x-ray 1.7 A p63086 358 17..320 +3r6x pdb CDK2 in complex with inhibitor KVR-1-158 x-ray 1.75 A p24941 298 1..292 +3r71 pdb CDK2 in complex with inhibitor KVR-1-162 x-ray 1.75 A p24941 298 1..292 +3r73 pdb CDK2 in complex with inhibitor KVR-1-164 x-ray 1.7 A p24941 298 1..292 +3r7e pdb CDK2 in complex with inhibitor KVR-1-67 x-ray 1.9 A p24941 298 1..292 +3r7i pdb CDK2 in complex with inhibitor KVR-1-74 x-ray 1.85 A p24941 298 1..292 +3r7o pdb Structure of dually phosphorylated c-MET receptor kinase in complex with an MK-2461 analog x-ray 2.3 A p08581 1390 1079..1341 +3r7q pdb Structure-based design of thienobenzoxepin inhibitors of PI3- kinase x-ray 2.5 A p48736 1102 728..1089 +3r7r pdb Structure-based design of thienobenzoxepin inhibitors of PI3-Kinase x-ray 2.9 A p48736 1102 728..1089 +3r7u pdb CDK2 in complex with inhibitor KVR-1-75 x-ray 1.75 A p24941 298 1..292 +3r7v pdb CDK2 in complex with inhibitor KVR-1-9 x-ray 1.95 A p24941 298 1..292 +3r7y pdb CDK2 in complex with inhibitor KVR-2-88 x-ray 1.9 A p24941 298 1..292 +3r83 pdb CDK2 in complex with inhibitor KVR-2-92 x-ray 1.75 A p24941 298 1..292 +3r8l pdb CDK2 in complex with inhibitor L3-4 x-ray 1.9 A p24941 298 1..292 +3r8m pdb CDK2 in complex with inhibitor L3-3 x-ray 1.8 A p24941 298 1..292 +3r8p pdb CDK2 in complex with inhibitor NSK-MC1-6 x-ray 1.8 A p24941 298 1..292 +3r8u pdb CDK2 in complex with inhibitor RC-1-132 x-ray 2 A p24941 298 1..292 +3r8v pdb CDK2 in complex with inhibitor RC-1-135 x-ray 1.9 A p24941 298 1..292 +3r8z pdb CDK2 in complex with inhibitor RC-1-136 x-ray 1.85 A p24941 298 1..292 +3r9d pdb CDK2 in complex with inhibitor RC-2-135 x-ray 1.95 A p24941 298 1..292 +3r9h pdb CDK2 in complex with inhibitor RC-2-142 x-ray 2.1 A p24941 298 1..292 +3r9n pdb CDK2 in complex with inhibitor RC-2-21 x-ray 1.75 A p24941 298 1..292 +3r9o pdb CDK2 in complex with inhibitor RC-2-143 x-ray 1.9 A p24941 298 1..292 +3rah pdb CDK2 in complex with inhibitor RC-2-22 x-ray 1.75 A p24941 298 1..292 +3rai pdb CDK2 in complex with inhibitor KVR-1-160 x-ray 1.7 A p24941 298 1..292 +3rak pdb CDK2 in complex with inhibitor RC-2-32 x-ray 1.75 A p24941 298 1..292 +3ral pdb CDK2 in complex with inhibitor RC-2-34 x-ray 1.75 A p24941 298 1..292 +3raw pdb Crystal Structure of human CDC-like kinase 3 isoform in complex with leucettine L41 x-ray 2.09 A;B p49761;p49761 490;490 ; 145..479;145..479 +3rcd pdb HER2 Kinase Domain Complexed with TAK-285 x-ray 3.21 A;B;C;D p04626;p04626;p04626;p04626 1255;1255;1255;1255 ;;; 716..992;716..992;716..992;716..992 +3rcj pdb Rapid preparation of triazolyl substituted NH-heterocyclic kinase inhibitors via one-pot Sonogashira coupling TMS-deprotection CuAAC sequence x-ray 1.7 A o15530 556 79..400 +3re4 pdb Crystal Structure of Archaeoglobus Fulgidus Rio1 Kinase bound to Toyocamycin. x-ray 1.997 A;B o28471;o28471 258;258 ; 52..240;52..240 +3rep pdb Crystal structure of the ILK/alpha-parvin core complex (MnATP) x-ray 1.8 A q13418 452 177..444 +3rgf pdb Crystal Structure of human CDK8/CycC x-ray 2.2 A p49336 464 25..341 +3rhk pdb Crystal structure of the catalytic domain of c-Met kinase in complex with ARQ 197 x-ray 1.94 A;B p08581;p08581 1390;1390 ; 1079..1341;1079..1341 +3rhx pdb Crystal structure of the catalytic domain of FGFR1 kinase in complex with ARQ 069 x-ray 2.01 A;B p11362;p11362 822;822 ; 468..754;468..754 +3ri1 pdb Crystal structure of the catalytic domain of FGFR2 kinase in complex with ARQ 069 x-ray 2.1 A;B p21802;p21802 821;821 ; 471..757;471..757 +3rin pdb p38 kinase crystal structure in complex with small molecule inhibitor x-ray 2.2 A q16539 360 9..349 +3rjc pdb CDK2 in complex with inhibitor L4-12 x-ray 1.85 A p24941 298 1..292 +3rk5 pdb CDK2 in complex with inhibitor RC-2-72 x-ray 2 A p24941 298 1..292 +3rk7 pdb CDK2 in complex with inhibitor RC-2-71 x-ray 1.8 A p24941 298 1..292 +3rk9 pdb CDK2 in complex with inhibitor RC-2-74 x-ray 1.85 A p24941 298 1..292 +3rkb pdb CDK2 in complex with inhibitor RC-2-73 x-ray 2 A p24941 298 1..292 +3rm6 pdb CDK2 in complex with inhibitor KVR-2-80 x-ray 1.6 A p24941 298 1..292 +3rm7 pdb CDK2 in complex with inhibitor KVR-1-91 x-ray 1.85 A p24941 298 1..292 +3rmf pdb CDK2 in complex with inhibitor RC-2-33 x-ray 1.75 A p24941 298 1..292 +3rni pdb CDK2 in complex with inhibitor RC-3-86 x-ray 1.95 A p24941 298 1..292 +3rny pdb Crystal structure of human RSK1 C-terminal kinase domain x-ray 2.7 A;B q15418;q15418 735;735 ; 60..381,400..719;60..381,400..719 +3roc pdb Crystal structure of human p38 alpha complexed with a pyrimidinone compound x-ray 1.7 A q16539 360 9..349 +3roy pdb CDK2 in complex with inhibitor KVR-1-154 x-ray 1.75 A p24941 298 1..292 +3rp9 pdb Crystal Structure of the apo MapK from Toxoplasma Gondii, 25.m01780 or TGME49_007820 x-ray 2.4 A b6kp12 548 138..495 +3rpo pdb CDK2 in complex with inhibitor KVR-1-156 x-ray 1.75 A p24941 298 1..292 +3rpr pdb CDK2 in complex with inhibitor RC-2-49 x-ray 1.75 A p24941 298 1..292 +3rps pdb Structure of human CK2alpha in complex with the ATP-competitive inhibitor 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol x-ray 2.3 A;B p68400;p68400 391;391 ; 5..328;5..328 +3rpv pdb CDK2 in complex with inhibitor RC-2-88 x-ray 1.8 A p24941 298 1..292 +3rpy pdb CDK2 in complex with inhibitor RC-2-40 x-ray 1.9 A p24941 298 1..292 +3rtp pdb Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration x-ray 2.4 A p53779 464 52..396 +3rvg pdb Crystals structure of Jak2 with a 1-amino-5H-pyrido[4,3-b]indol-4-carboxamide inhibitor x-ray 2.498 A o60674 1132 522..814,842..1119 +3rwp pdb Discovery of a Novel, Potent and Selective Inhibitor of 3-Phosphoinositide Dependent Kinase (PDK1) x-ray 1.92 A o15530 556 79..400 +3rwq pdb Discovery of a Novel, Potent and Selective Inhibitor of 3-Phosphoinositide Dependent Kinase (PDK1) x-ray 2.55 A o15530 556 79..400 +3rzb pdb CDK2 in complex with inhibitor RC-2-23 x-ray 1.9 A p24941 298 1..292 +3rzf pdb Crystal Structure of Inhibitor of kappaB kinase beta (I4122) x-ray 4 A q6int1 742 3..274 +3s00 pdb CDK2 in complex with inhibitor L4-14 x-ray 1.8 A p24941 298 1..292 +3s0o pdb CDK2 in complex with inhibitor RC-1-138 x-ray 2 A p24941 298 1..292 +3s1h pdb CDK2 in complex with inhibitor RC-2-39 x-ray 1.75 A p24941 298 1..292 +3s2a pdb Crystal structure of PI3K-gamma in complex with a quinoline inhibitor x-ray 2.55 A p48736 1102 728..1089 +3s2p pdb Crystal structure of CDK2 with a 2-aminopyrimidine compound x-ray 2.3 A p24941 298 1..292 +3s3i pdb p38 kinase crystal structure in complex with small molecule inhibitor x-ray 1.8 A q16539 360 9..349 +3s4q pdb P38 alpha kinase complexed with a pyrazolo-triazine based inhibitor x-ray 2.27 A q16539 360 9..349 +3s95 pdb Crystal structure of the human LIMK1 kinase domain in complex with staurosporine x-ray 1.65 A;B p53667;p53667 647;647 ; 329..616;329..616 +3sa0 pdb Complex of ERK2 with norathyriol x-ray 1.5947 A p28482 360 19..322 +3say pdb Crystal structure of human glycogen synthase kinase 3 beta (GSK3b) in complex with inhibitor 142 x-ray 2.231 A;B p49841;p49841 420;420 ; 55..377;55..377 +3sc1 pdb Novel Isoquinolone PDK1 Inhibitors Discovered through Fragment-Based Lead Discovery x-ray 2.7 A o15530 556 79..400 +3sd0 pdb Identification of a Glycogen Synthase Kinase-3b Inhibitor that Attenuates Hyperactivity in CLOCK Mutant Mice x-ray 2.7 A;B p49841;p49841 420;420 ; 55..377;55..377 +3sd5 pdb Crystal Structure of PI3K gamma with 5-(2,4-dimorpholinopyrimidin-6-yl)-4-(trifluoromethyl)pyridin-2-amine x-ray 3.2 A p48736 1102 728..1089 +3sdj pdb Structure of RNase-inactive point mutant of oligomeric kinase/RNase Ire1 x-ray 3.65 A;B;C;D;E;F;G;H;I;J;K;L;M;N p32361;p32361;p32361;p32361;p32361;p32361;p32361;p32361;p32361;p32361;p32361;p32361;p32361;p32361 1115;1115;1115;1115;1115;1115;1115;1115;1115;1115;1115;1115;1115;1115 ;;;;;;;;;;;;; 677..992;677..992;677..992;677..992;677..992;677..992;677..992;677..992;677..992;677..992;677..992;677..992;677..992;677..992 +3sdm pdb Structure of oligomeric kinase/RNase Ire1 in complex with an oligonucleotide x-ray 6.6 A;B;C;D;E;F;G p32361;p32361;p32361;p32361;p32361;p32361;p32361 1115;1115;1115;1115;1115;1115;1115 ;;;;;; 677..992;677..992;677..992;677..992;677..992;677..992;677..992 +3sg8 pdb Crystal Structure of Aminoglycoside-2''-Phosphotransferase Type IVa Tobramycin Complex x-ray 1.8 A;B o68183;o68183 301;301 ; 3..264;3..264 +3sg9 pdb Crystal Structure of Aminoglycoside-2''-Phosphotransferase Type IVa Kanamycin A Complex x-ray 2.15 A;B o68183;o68183 301;301 ; 3..264;3..264 +3sgc pdb Crystal Structure of Apo Aminoglycoside-2''-Phosphotransferase Type IVa x-ray 2.05 A o68183 301 3..264 +3she pdb Novel ATP-competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series x-ray 2.25 A q16644 382 36..343 +3skc pdb Human B-Raf Kinase in Complex with an Amide Linked Pyrazolopyridine Inhibitor x-ray 3.2 A;B p15056;p15056 766;766 ; 449..717;449..717 +3sls pdb Crystal Structure of human MEK-1 kinase in complex with UCB1353770 and AMPPNP x-ray 2.3 A;B q02750;q02750 393;393 ; 63..365;63..365 +3soa pdb Full-length human CaMKII x-ray 3.5501 A q9uqm7 478 9..272 +3soc pdb Crystal structure of Activin receptor type-IIA (ACVR2A) kinase domain in complex with a quinazolin x-ray 1.95 A;B p27037;p27037 513;513 ; 180..476;180..476 +3sqq pdb CDK2 in complex with inhibitor RC-3-96 x-ray 1.85 A p24941 298 1..292 +3srv pdb Crystal structure of spleen tyrosine kinase (SYK) in complex with a diaminopyrimidine carboxamide inhibitor x-ray 1.95 A;B p43405;p43405 635;635 ; 375..627;375..627 +3sv0 pdb Crystal structure of casein kinase-1 like protein in plant x-ray 2 A q8lr51 472 5..290 +3svv pdb Crystal Structure of T338C c-Src covalently bound to vinylsulfonamide-pyrazolopyrimidine 9 x-ray 2.204 A;B p00523;p00523 533;533 ; 256..526;256..526 +3sw4 pdb Crystal Structure of the CDK2 in complex with thiazolylpyrimidine inhibitor x-ray 1.7 A p24941 298 1..292 +3sw7 pdb Crystal Structure of the CDK2 in complex with thiazolylpyrimidine inhibitor x-ray 1.8 A p24941 298 1..292 +3sx9 pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-132 x-ray 2.65 A q9bjf5 507 35..330 +3sxf pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-89 x-ray 2.04 A q9bjf5 507 35..330 +3sxr pdb Crystal structure of BMX non-receptor tyrosine kinase complex with dasatinib x-ray 2.4 A;B p51813;p51813 675;675 ; 396..664;396..664 +3sxs pdb Crystal structure of BMX non-receptor tyrosine kinase complexed with PP2 x-ray 1.89 A p51813 675 396..664 +3t3u pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-130 x-ray 2.1 A q9bjf5 507 35..330 +3t3v pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-87 x-ray 2.04 A q9bjf5 507 35..330 +3t8m pdb Rational Design of PI3K-alpha Inhibitors that Exhibit Selectivity Over the PI3K-beta Isoform x-ray 2.5 A p48736 1102 728..1089 +3t8o pdb Rhodopsin kinase (GRK1) L166K mutant at 2.5A resolution x-ray 2.5 A p28327 561 187..529 +3t9i pdb Pim1 complexed with a novel 3,6-disubstituted indole at 2.6 Ang Resolution x-ray 2.6 A p11309 313 36..296 +3t9t pdb Crystal structure of BTK mutant (F435T,K596R) complexed with Imidazo[1,5-a]quinoxaline x-ray 1.65 A q08881 620 352..613 +3tac pdb Crystal Structure of the Liprin-alpha/CASK complex x-ray 2.2 A o14936 926 7..292 +3tcp pdb Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC569 x-ray 2.69 A;B q12866;q12866 999;999 ; 578..872;578..872 +3tdv pdb Structure of the GDP complex of wild-type aminoglycoside 2'-phosphotransferase-IIIa x-ray 2.2 A;B p96762;p96762 306;306 ; 13..254;13..254 +3tdw pdb The GDP complex of the aminoglycoside 2'-phosphotransfere-IIIa F108L mutant x-ray 1.7 A p96762 306 13..254 +3tei pdb Crystal structure of human ERK2 complexed with a MAPK docking peptide x-ray 2.404 A p28482 360 19..322 +3tg1 pdb Crystal structure of p38alpha in complex with a MAPK docking partner x-ray 2.71 A p47811 360 9..349 +3thb pdb Structure of PLK1 kinase domain in complex with a benzolactam-derived inhibitor x-ray 2.5 A p53350 603 51..338 +3ti1 pdb CDK2 in complex with SUNITINIB x-ray 1.99 A p24941 298 1..292 +3tiy pdb CDK2 in complex with NSC 35676 x-ray 1.84 A p24941 298 1..292 +3tiz pdb CDK2 in complex with NSC 111848 x-ray 2.02 A p24941 298 1..292 +3tjc pdb Co-crystal structure of jak2 with thienopyridine 8 x-ray 2.4 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +3tjd pdb co-crystal structure of Jak2 with thienopyridine 19 x-ray 2.9 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +3tjp pdb Crystal Structure of PI3K gamma with N6-(3,4-dimethoxyphenyl)-2-morpholino-[4,5'-bipyrimidine]-2',6-diamine x-ray 2.7 A p48736 1102 728..1089 +3tkh pdb Crystal structure of Chk1 in complex with inhibitor S01 x-ray 1.79 A o14757 476 6..317 +3tki pdb Crystal structure of Chk1 in complex with inhibitor S25 x-ray 1.6 A o14757 476 6..317 +3tku pdb MRCK beta in complex with fasudil x-ray 2.15 A;B q9y5s2;q9y5s2 1711;1711 ; 56..396;56..396 +3tl5 pdb Discovery of GDC-0980: a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor for the Treatment of Cancer x-ray 2.788 A p48736 1102 728..1089 +3tl8 pdb The AvrPtoB-BAK1 complex reveals two structurally similar kinaseinteracting domains in a single type III effector x-ray 2.5 A;D;G;H q94f62;q94f62;q94f62;q94f62 615;615;615;615 ;;; 268..564;268..564;268..564;268..564 +3tm0 pdb "Crystal Structure of 3',5""-Aminoglycoside Phosphotransferase Type IIIa AMPPNP Butirosin A Complex" x-ray 2.1 A p0a3y5 264 3..264 +3tn8 pdb CDK9/cyclin T in complex with CAN508 x-ray 2.95 A p50750 372 12..321 +3tnh pdb CDK9/cyclin T in complex with CAN508 x-ray 3.202 A p50750 372 12..321 +3tni pdb structure of CDK9/cyclin T F241L x-ray 3.234 A p50750 372 12..321 +3tnp pdb Structure and Allostery of the PKA RIIb Tetrameric Holoenzyme x-ray 2.3 C;F p05132;p05132 351;351 ; 28..339;28..339 +3tnq pdb Structure and Allostery of the PKA RIIb Tetrameric Holoenzyme x-ray 3.097 B p27791 351 31..339 +3tnw pdb Structure of CDK2/cyclin A in complex with CAN508 x-ray 2 A;C p24941;p24941 298;298 ; 1..292;1..292 +3tt0 pdb Co-structure of Fibroblast Growth Factor Receptor 1 kinase domain with 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (BGJ398) x-ray 2.8 A;B p11362;p11362 822;822 ; 468..754;468..754 +3tti pdb Crystal Structure of JNK3 complexed with CC-930, an orally active anti-fibrotic JNK inhibitor x-ray 2.2 A p53779 464 52..396 +3ttj pdb Crystal Structure of JNK3 complexed with CC-359, a JNK inhibitor for the prevention of ischemia-reperfusion injury x-ray 2.1 A p53779 464 52..396 +3tub pdb Crystal structure of SYK kinase domain with 1-(5-(6,7-dimethoxyquinolin-4-yloxy)pyridin-2-yl)-3-((1R,2S)-2-phenylcyclopropyl)urea x-ray 2.23 A p43405 635 375..627 +3tuc pdb Crystal structure of SYK kinase domain with 1-benzyl-N-(5-(6,7-dimethoxyquinolin-4-yloxy)pyridin-2-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide x-ray 2.1 A p43405 635 375..627 +3tud pdb Crystal structure of SYK kinase domain with N-(4-methyl-3-(8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)phenyl)-3-(trifluoromethyl)benzamide x-ray 2.33 A p43405 635 375..627 +3tv4 pdb Human B-Raf Kinase Domain in Complex with an Bromopyridine Benzamide Inhibitor x-ray 3.4 A;B p15056;p15056 766;766 ; 449..717;449..717 +3tv6 pdb Human B-Raf Kinase Domain in Complex with a Methoxypyrazolopyridinyl Benzamide Inhibitor x-ray 3.3 A;B p15056;p15056 766;766 ; 449..717;449..717 +3tv7 pdb Human Rho-associated protein kinase 1 (ROCK 1) in COMPLEX WITH RKI1342 x-ray 2.75 A;B;C;D q13464;q13464;q13464;q13464 1354;1354;1354;1354 ;;; 73..413;73..413;73..413;73..413 +3twj pdb Rho-associated protein kinase 1 (ROCK 1) IN COMPLEX WITH RKI1447 x-ray 2.9 A;B;C;D q13464;q13464;q13464;q13464 1354;1354;1354;1354 ;;; 73..413;73..413;73..413;73..413 +3txo pdb PKC eta kinase in complex with a naphthyridine x-ray 2.05 A p24723 683 352..677 +3tyk pdb Crystal structure of aminoglycoside phosphotransferase APH(4)-Ia x-ray 1.95 A p00557 341 12..270 +3tz7 pdb Kinase domain of cSrc in complex with RL103 x-ray 3.3 A;B p00523;p00523 533;533 ; 256..526;256..526 +3tz8 pdb Kinase domain of cSrc in complex with RL104 x-ray 2.7 A;B p00523;p00523 533;533 ; 256..526;256..526 +3tz9 pdb Kinase domain of cSrc in complex with RL130 x-ray 3.1 A;B p00523;p00523 533;533 ; 256..526;256..526 +3tzm pdb TGF-beta Receptor type 1 in complex with SB431542 x-ray 1.7 A p36897 503 180..492 +3u4u pdb Casein kinase 2 in complex with AZ-Inhibitor x-ray 2.2 A p68400 391 5..328 +3u4w pdb Src in complex with DNA-templated macrocyclic inhibitor MC4b x-ray 1.9 A +3u51 pdb Src in complex with DNA-templated macrocyclic inhibitor MC1 x-ray 2.241 A;B ; ; ; ; +3u6h pdb Crystal structure of c-Met in complex with pyrazolone inhibitor 26 x-ray 2 A p08581 1390 1079..1341 +3u6i pdb Crystal structure of c-Met in complex with pyrazolone inhibitor 58a x-ray 2.1 A p08581 1390 1079..1341 +3u6j pdb Crystal structure of the VEGFR2 kinase domain in complex with a pyrazolone inhibitor x-ray 2.15 A p35968 1356 815..1160 +3u87 pdb Structure of a chimeric construct of human CK2alpha and human CK2alpha' in complex with a non-hydrolysable ATP-analogue x-ray 2.9 A;B p19784;p68400 350;391 ; 13..330;5..328 +3u8w pdb Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Triazolopyridazinone inhibitor x-ray 2.15 A q16539 360 9..349 +3u9c pdb Structure of a C-terminal deletion mutant of human protein kinase CK2 catalytic subunit with the ATP-competitive inhibitor resorufin x-ray 3.2 A;B p68400;p68400 391;391 ; 5..328;5..328 +3u9n pdb X-ray crystal structure of compound 1 bound to human CHK1 kinase domain x-ray 1.85 A o14757 476 6..317 +3ubd pdb Structure of N-terminal domain of RSK2 kinase in complex with flavonoid glycoside SL0101 x-ray 1.53 A p18654 740 66..390,402..717 +3uc3 pdb The crystal structure of Snf1-related kinase 2.3 x-ray 1.9 A q39193 361 14..313 +3uc4 pdb The crystal structure of Snf1-related kinase 2.6 x-ray 2.3 A;B q940h6;q940h6 362;362 ; 13..304;13..304 +3udb pdb Crystal structure of SnRK2.6 x-ray 2.567 A;B;C;D;E;F q940h6;q940h6;q940h6;q940h6;q940h6;q940h6 362;362;362;362;362;362 ;;;;; 13..304;13..304;13..304;13..304;13..304;13..304 +3ue4 pdb Structural and spectroscopic analysis of the kinase inhibitor bosutinib binding to the Abl tyrosine kinase domain x-ray 2.424 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +3ug1 pdb Crystal structure of the mutated EGFR kinase domain (G719S/T790M) in the apo form x-ray 2.75 A p00533 1210 708..1003 +3ug2 pdb Crystal structure of the mutated EGFR kinase domain (G719S/T790M) in complex with gefitinib x-ray 2.5 A p00533 1210 708..1003 +3ugc pdb Structural basis of Jak2 inhibition by the type II inhibtor NVP-BBT594 x-ray 1.34 A o60674 1132 522..814,842..1119 +3uib pdb Map kinase LMAMPK10 from leishmania major in complex with SB203580 x-ray 2.65 A q4qhj8 407 19..325 +3uim pdb Structural basis for the impact of phosphorylation on plant receptor-like kinase BAK1 activation x-ray 2.2 A q94f62 615 268..564 +3uiu pdb Crystal structure of Apo-PKR kinase domain x-ray 2.903 A;B p19525;p19525 551;551 ; 259..536;259..536 +3uix pdb Crystal structure of Pim1 kinase in complex with small molecule inhibitor x-ray 2.2 A p11309 313 36..296 +3ujg pdb Crystal structure of SnRK2.6 in complex with HAB1 x-ray 2.6 A q940h6 362 13..304 +3uli pdb Human Cyclin Dependent Kinase 2 (CDK2) bound to azabenzimidazole derivative x-ray 2 A p24941 298 1..292 +3ulz pdb Crystal structure of apo BAK1 x-ray 2.6 A q94f62 615 268..564 +3umw pdb Crystal structure of Pim1 kinase in complex with inhibitor (Z)-2-[(1H-indazol-3-yl)methylene]-6-methoxy-7-(piperazin-1-ylmethyl)benzofuran-3(2H)-one x-ray 2.08 A p11309 313 36..296 +3umx pdb Crystal structure of Pim1 kinase in complex with inhibitor (Z)-2-[(1H-indol-3-yl)methylene]-7-(azepan-1-ylmethyl)-6-hydroxybenzofuran-3(2H)-one x-ray 2.55 A p11309 313 36..296 +3unj pdb CDK2 in complex with inhibitor YL1-038-31 x-ray 1.9001 A p24941 298 1..292 +3unk pdb CDK2 in complex with inhibitor YL5-083 x-ray 2.1 A p24941 298 1..292 +3unz pdb Aurora A in Complex with RPM1679 x-ray 2.8 A;B o14965;o14965 403;403 ; 120..386;120..386 +3uo4 pdb Aurora A in complex with RPM1680 x-ray 2.45 A o14965 403 120..386 +3uo5 pdb Aurora A in complex with YL1-038-31 x-ray 2.7012 A o14965 403 120..386 +3uo6 pdb Aurora A in complex with YL5-083 x-ray 2.8002 A;B o14965;o14965 403;403 ; 120..386;120..386 +3uod pdb Aurora A in complex with RPM1693 x-ray 2.5002 A o14965 403 120..386 +3uoh pdb Aurora A in complex with RPM1722 x-ray 2.8002 A;B o14965;o14965 403;403 ; 120..386;120..386 +3uoj pdb Aurora A in complex with RPM1715 x-ray 2.9003 A;B o14965;o14965 403;403 ; 120..386;120..386 +3uok pdb Aurora A in complex with YL5-81-1 x-ray 2.9506 A;B o14965;o14965 403;403 ; 120..386;120..386 +3uol pdb Aurora A in complex with SO2-162 x-ray 2.4 A;B o14965;o14965 403;403 ; 120..386;120..386 +3up2 pdb Aurora A in complex with RPM1686 x-ray 2.3001 A o14965 403 120..386 +3up7 pdb Aurora A in complex with YL1-038-09 x-ray 3.05 A o14965 403 120..386 +3upx pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1300 x-ray 2.27 A q9bjf5 507 35..330 +3upz pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with bumpless BKI analog UW1243 x-ray 2.2 A q9bjf5 507 35..330 +3uqc pdb Structure of the Intracellular Kinase Homology Domain of Rv3910 at 2.2 A resolution x-ray 2.256 A;B;C;D p9wjk3;p9wjk3;p9wjk3;p9wjk3 1184;1184;1184;1184 ;;; 723..879;723..879;723..879;723..879 +3uqf pdb c-SRC kinase domain in complex with BKI RM-1-89 x-ray 2.27 A;B p00523;p00523 533;533 ; 256..526;256..526 +3uqg pdb c-SRC kinase domain in complex with bumpless BKI analog UW1243 x-ray 2.2 A;B p00523;p00523 533;533 ; 256..526;256..526 +3uto pdb Twitchin kinase region from C.elegans (Fn31-NL-kin-CRD-Ig26) x-ray 2.4 A;B q23551;q23551 7158;7158 ; 6236..6575;6236..6575 +3uvp pdb Human p38 MAP Kinase in Complex with a Benzamide Substituted Benzosuberone x-ray 2.4 A q16539 360 9..349 +3uvq pdb Human p38 MAP Kinase in Complex with a Dibenzosuberone Derivative x-ray 2.2 A q16539 360 9..349 +3uvr pdb Human p38 MAP Kinase in Complex with KM064 x-ray 2.1 A q16539 360 9..349 +3uys pdb Crystal structure of apo human ck1d x-ray 2.3 A;B;C;D p48730;p48730;p48730;p48730 415;415;415;415 ;;; 5..290;5..290;5..290;5..290 +3uyt pdb crystal structure of ck1d with PF670462 from P1 crystal form x-ray 2 A;B;C;D p48730;p48730;p48730;p48730 415;415;415;415 ;;; 5..290;5..290;5..290;5..290 +3uzp pdb crystal structure of ck1d with PF670462 from P21 crystal form x-ray 1.94 A;B p48730;p48730 415;415 ; 5..290;5..290 +3uzr pdb Crystal structure of aminoglycoside phosphotransferase APH(2'')-Ib, apo form x-ray 1.95 A q93et9 299 5..251 +3uzs pdb Structure of the C13.28 RNA Aptamer Bound to the G Protein-Coupled Receptor Kinase 2-Heterotrimeric G Protein Beta 1 and Gamma 2 Subunit Complex x-ray 4.52 A p21146 689 187..532 +3uzt pdb Structure of the C13.18 RNA Aptamer in Complex with G Protein-Coupled Receptor Kinase 2 x-ray 3.51 A p21146 689 187..532 +3v01 pdb Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions. x-ray 2.705 A q02750 393 63..365 +3v04 pdb Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions. x-ray 2.7 A q02750 393 63..365 +3v3v pdb Structural and functional analysis of quercetagetin, a natural JNK1 inhibitor x-ray 2.7 A p45983 427 12..357 +3v51 pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor RM-1-176 x-ray 1.95 A q9bjf5 507 35..330 +3v5j pdb Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 090 x-ray 2.59 A;B q08881;q08881 620;620 ; 352..613;352..613 +3v5l pdb Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 542 x-ray 1.86 A;B;C;D q08881;q08881;q08881;q08881 620;620;620;620 ;;; 352..613;352..613;352..613;352..613 +3v5p pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1288 x-ray 2.1 A q9bjf5 507 35..330 +3v5q pdb Discovery of a selective TRK Inhibitor with efficacy in rodent cancer tumor models x-ray 2.2001 A;B q16288;q16288 839;839 ; 514..824;514..824 +3v5t pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1299 x-ray 2.13 A q9bjf5 507 35..330 +3v5w pdb Human G Protein-Coupled Receptor Kinase 2 in Complex with Soluble Gbetagamma Subunits and Paroxetine x-ray 2.07 A p25098 689 187..532 +3v6r pdb Discovery of potent and selective covalent inhibitors of JNK x-ray 2.6 A;B p53779;p53779 464;464 ; 52..396;52..396 +3v6s pdb Discovery of potent and selective covalent inhibitors of JNK x-ray 2.97 A;B p53779;p53779 464;464 ; 52..396;52..396 +3v8s pdb Human RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK 1) IN COMPLEX WITH INDAZOLE DERIVATIVE (COMPOUND 18) x-ray 2.286 A;B;C;D q13464;q13464;q13464;q13464 1354;1354;1354;1354 ;;; 73..413;73..413;73..413;73..413 +3v8t pdb Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 477 x-ray 2 A;B q08881;q08881 620;620 ; 352..613;352..613 +3v8w pdb Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 469 x-ray 2.27 A;B q08881;q08881 620;620 ; 352..613;352..613 +3vap pdb Synthesis and SAR Studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off target kinase selectivity x-ray 2.66 A o14965 403 120..386 +3vbq pdb Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design x-ray 1.85 A p11309 313 36..296 +3vbt pdb Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design x-ray 2.23 A p11309 313 36..296 +3vbv pdb Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design x-ray 2.08 A p11309 313 36..296 +3vbw pdb Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design x-ray 2.48 A p11309 313 36..296 +3vbx pdb Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design x-ray 2.03 A p11309 313 36..296 +3vby pdb Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design x-ray 2.27 A p11309 313 36..296 +3vc4 pdb Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design x-ray 2.23 A p11309 313 36..296 +3vf8 pdb Crystal Structure of Spleen Tyrosine Kinase Syk Catalytic Domain with Pyrazolylbenzimidazole Inhibitor 416 x-ray 2.08 A p43405 635 375..627 +3vf9 pdb Crystal Structure of Spleen Tyrosine Kinase Syk Catalytic Domain with Thienopyrazolylindole Inhibitor 027 x-ray 2.3 A p43405 635 375..627 +3vhe pdb Crystal structure of human VEGFR2 kinase domain with a novel pyrrolopyrimidine inhibitor. x-ray 1.55 A p35968 1356 815..1160 +3vhk pdb Crystal structure of the VEGFR2 kinase domain in complex with a back pocket binder x-ray 2.49 A p35968 1356 815..1160 +3vid pdb Crystal structure of human VEGFR2 kinase domain with Compound A. x-ray 2.3 A p35968 1356 815..1160 +3vjn pdb Crystal structure of the mutated EGFR kinase domain (G719S/T790M) in complex with AMPPNP. x-ray 2.34 A p00533 1210 708..1003 +3vjo pdb Crystal structure of the wild-type EGFR kinase domain in complex with AMPPNP. x-ray 2.64 A p00533 1210 708..1003 +3vn9 pdb Rifined Crystal structure of non-phosphorylated MAP2K6 in a putative auto-inhibition state x-ray 2.6 A p52564 334 41..315 +3vnt pdb Crystal Structure of the Kinase domain of Human VEGFR2 with a [1,3]thiazolo[5,4-b]pyridine derivative x-ray 1.64 A p35968 1356 815..1160 +3vo3 pdb Crystal Structure of the Kinase domain of Human VEGFR2 with imidazo[1,2-b]pyridazine derivative x-ray 1.52 A p35968 1356 815..1160 +3vqh pdb Bromine SAD partially resolves multiple binding modes for PKA inhibitor H-89 x-ray 1.95 A p17612 351 30..339 +3vqu pdb CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-[(4-amino-5-cyano-6-ethoxypyridin-2- yl)amino]benzamide x-ray 2.4 A p33981 857 516..792 +3vry pdb Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane x-ray 2.481 A;B p08631;p08631 526;526 ; 249..518;249..518 +3vrz pdb Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea x-ray 2.218 A;B p08631;p08631 526;526 ; 249..518;249..518 +3vs0 pdb Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide x-ray 2.934 A;B p08631;p08631 526;526 ; 249..518;249..518 +3vs1 pdb Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea x-ray 2.464 A;B p08631;p08631 526;526 ; 249..518;249..518 +3vs2 pdb Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine x-ray 2.609 A;B p08631;p08631 526;526 ; 249..518;249..518 +3vs3 pdb Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine x-ray 2.17 A;B p08631;p08631 526;526 ; 249..518;249..518 +3vs4 pdb Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine x-ray 2.747 A;B p08631;p08631 526;526 ; 249..518;249..518 +3vs5 pdb Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine x-ray 2.851 A;B p08631;p08631 526;526 ; 249..518;249..518 +3vs6 pdb Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate x-ray 2.373 A;B p08631;p08631 526;526 ; 249..518;249..518 +3vs7 pdb Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine x-ray 3.001 A;B p08631;p08631 526;526 ; 249..518;249..518 +3vud pdb Crystal structure of a cysteine-deficient mutant M1 in MAP kinase JNK1 x-ray 3.5 A p45983 427 12..357 +3vug pdb Crystal structure of a cysteine-deficient mutant M2 in MAP kinase JNK1 x-ray 3.24 A p45983 427 12..357 +3vuh pdb Crystal structure of a cysteine-deficient mutant M3 in MAP kinase JNK1 x-ray 2.7 A p45983 427 12..357 +3vui pdb Crystal structure of a cysteine-deficient mutant M2 in MAP kinase JNK1 x-ray 2.8 A p45983 427 12..357 +3vuk pdb Crystal structure of a cysteine-deficient mutant M5 in MAP kinase JNK1 x-ray 2.95 A p45983 427 12..357 +3vul pdb Crystal structure of a cysteine-deficient mutant M1 in MAP kinase JNK1 x-ray 2.81 A p45983 427 12..357 +3vum pdb Crystal structure of a cysteine-deficient mutant M7 in MAP kinase JNK1 x-ray 2.69 A p45983 427 12..357 +3vut pdb Crystal structures of non-phosphorylated MAP2K4 x-ray 3.5 A;B p45985;p45985 399;399 ; 93..384;93..384 +3vvh pdb X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in complex with an inhibitor and MgATP x-ray 2 A;B;C q02750;q02750;q02750 393;393;393 ;; 63..365;63..365;63..365 +3vw6 pdb Crystal structure of human apoptosis signal-regulating kinase 1 (ASK1) with imidazopyridine inhibitor x-ray 2.4 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +3vw8 pdb Crystal structure of human c-Met kinase domain with its inhibitor x-ray 2.1 A p08581 1390 1079..1341 +3w0m pdb Crystal structure of a thermostable mutant of aminoglycoside phosphotransferase APH(4)-Ia, apo form x-ray 1.9 A p00557 341 12..270 +3w0n pdb Crystal structure of a thermostable mutant of aminoglycoside phosphotransferase APH(4)-Ia, ternary complex with AMP-PNP and hygromycin B x-ray 1.9 A p00557 341 12..270 +3w0o pdb Crystal structure of a thermostable mutant of aminoglycoside phosphotransferase APH(4)-Ia, ternary complex with ADP and hygromycin B x-ray 1.5 A p00557 341 12..270 +3w0p pdb Crystal structure of a thermostable mutant of aminoglycoside phosphotransferase APH(4)-Ia (D198A), ternary complex with ADP and hygromycin B x-ray 2 A p00557 341 12..270 +3w0q pdb Crystal structure of a thermostable mutant of aminoglycoside phosphotransferase APH(4)-Ia (N203A), ternary complex with AMP-PNP and hygromycin B x-ray 1.8 A p00557 341 12..270 +3w0r pdb Crystal structure of a thermostable mutant of aminoglycoside phosphotransferase APH(4)-Ia (N202A), ternary complex with AMP-PNP and hygromycin B x-ray 2.3 A p00557 341 12..270 +3w0s pdb Crystal structure of aminoglycoside phosphotransferase APH(4)-Ia, ternary complex with AMP-PNP and hygromycin B x-ray 1.77 A p00557 341 12..270 +3w10 pdb Aurora kinase A complexed to pyrazole aminoquinoline I x-ray 2.7 A o14965 403 120..386 +3w16 pdb Structure of Aurora kinase A complexed to pyrazole-aminoquinoline inhibitor III x-ray 2.8 A o14965 403 120..386 +3w18 pdb Structure of Aurora kinase A complexed to benzoimidazole-indazole inhibitor XIII x-ray 2.5 A;B o14965;o14965 403;403 ; 120..386;120..386 +3w1f pdb Crystal structure of Human MPS1 catalytic domain in complex with 5-(5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl)-2-methylbenzenesulfonamide x-ray 2.7 A p33981 857 516..792 +3w2c pdb Structure of Aurora kinase A complexed to benzoimidazole-indazole inhibitor XV x-ray 2.45 A;C;E;G o14965;o14965;o14965;o14965 403;403;403;403 ;;; 120..386;120..386;120..386;120..386 +3w2o pdb EGFR Kinase domain T790M/L858R Mutant with TAK-285 x-ray 2.35 A p00533 1210 708..1003 +3w2p pdb EGFR Kinase domain T790M/L858R mutant with compound 2 x-ray 2.05 A p00533 1210 708..1003 +3w2q pdb EGFR kinase domain T790M/L858R mutant with HKI-272 x-ray 2.2 A p00533 1210 708..1003 +3w2r pdb EGFR Kinase domain T790M/L858R mutant with compound 4 x-ray 2.05 A p00533 1210 708..1003 +3w2s pdb EGFR kinase domain with compound4 x-ray 1.9 A p00533 1210 708..1003 +3w32 pdb EGFR kinase domain complexed with compound 20a x-ray 1.8 A p00533 1210 708..1003 +3w33 pdb EGFR kinase domain complexed with compound 19b x-ray 1.7 A p00533 1210 708..1003 +3w55 pdb The structure of ERK2 in complex with FR148083 x-ray 3 A p28482 360 19..322 +3w8l pdb Crystal structure of human CK2 in complex with inositol hexakisphosphate x-ray 2.4 A;B p68400;p68400 391;391 ; 5..328;5..328 +3w8q pdb Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) x-ray 2.2 A q02750 393 63..365 +3war pdb Crystal structure of human CK2a x-ray 1.04 A p68400 391 5..328 +3wbl pdb Crystal structure of CDK2 in complex with pyrazolopyrimidine inhibitor x-ray 2 A p24941 298 1..292 +3we4 pdb Crystal structure of S6K1 kinase domain in complex with a pyrimidine derivative PF-4708671 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole x-ray 1.995 A p23443 525 86..409 +3we8 pdb Pim-1 kinase in complex with Ruthenium-based inhibitor x-ray 1.954 A p11309 313 36..296 +3wf5 pdb Crystal structure of S6K1 kinase domain in complex with a pyrazolopyrimidine derivative 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine x-ray 2.099 A p23443 525 86..409 +3wf6 pdb Crystal structure of S6K1 kinase domain in complex with a pyrazolopyrimidine derivative 4-[4-(1H-indol-3-yl)-3,6-dihydropyridin-1(2H)-yl]-1H-pyrazolo[3,4-d]pyrimidine x-ray 2.031 A p23443 525 86..409 +3wf7 pdb Crystal structure of S6K1 kinase domain in complex with a purine derivative 1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide x-ray 1.85 A p23443 525 86..409 +3wf8 pdb Crystal structure of S6K1 kinase domain in complex with a quinoline derivative 2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate x-ray 1.975 A p23443 525 86..409 +3wf9 pdb Crystal structure of S6K1 kinase domain in complex with a quinoline derivative 1-oxo-1-[(4-sulfamoylphenyl)amino]propan-2-yl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate x-ray 2.035 A p23443 525 86..409 +3wi6 pdb Crystal structure of MAPKAP Kinase-2 (MK2) in complex with non-selective inhibitor x-ray 2.99 A;B;C;D;E;F p49137;p49137;p49137;p49137;p49137;p49137 400;400;400;400;400;400 ;;;;; 59..369;59..369;59..369;59..369;59..369;59..369 +3wig pdb Human MEK1 kinase in complex with CH5126766 and MgAMP-PNP x-ray 2.7 A q02750 393 63..365 +3wik pdb Crystal structure of the CK2alpha/compound10 complex x-ray 1.995 A p68400 391 5..328 +3wil pdb Crystal structure of the CK2alpha/compound3 complex x-ray 2.9 A p68400 391 5..328 +3wow pdb Crystal structure of human CK2a with AMPPNP x-ray 2.5 A p68400 391 5..328 +3wyx pdb CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 6-((3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-2-(cyclohexylamino)nicotinonitrile x-ray 2.9 A p33981 857 516..792 +3wyy pdb CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH (E)-3-(4-((6-(((3s,5s,7s)-adamantan-1-yl)amino)-4-amino-5-cyanopyridin-2-yl)amino)-2-(cyanomethoxy)phenyl)-N-(2-methoxyethyl)acrylamide x-ray 3.05 A p33981 857 516..792 +3wzd pdb KDR in complex with ligand lenvatinib x-ray 1.57 A p35968 1356 815..1160 +3wze pdb KDR in complex with ligand sorafenib x-ray 1.9 A p35968 1356 815..1160 +3wzj pdb CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-(6-(cyclohexylamino)-8-(((tetrahydro-2H-pyran-4-yl)methyl)amino)imidazo[1,2-b]pyridazin-3-yl)-N-cyclopropylbenzamide x-ray 2.75 A p33981 857 516..792 +3wzk pdb CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH N-cyclopropyl-4-(8-((thiophen-2-ylmethyl)amino)imidazo[1,2-a]pyrazin-3-yl)benzamide x-ray 2.3 A p33981 857 516..792 +3wzu pdb THE STRUCTURE OF MAP2K7 IN COMPLEX WITH 5Z-7-oxozeaenol x-ray 3.01 A o14733 419 113..384 +3x2u pdb Michaelis-like initial complex of cAMP-dependent Protein Kinase Catalytic Subunit. x-ray 2.4 A p05132 351 28..339 +3x2v pdb Michaelis-like complex of cAMP-dependent Protein Kinase Catalytic Subunit x-ray 1.77 A p05132 351 28..339 +3x2w pdb Michaelis complex of cAMP-dependent Protein Kinase Catalytic Subunit x-ray 1.7 A p05132 351 28..339 +3zbf pdb Structure of Human ROS1 Kinase Domain in Complex with Crizotinib x-ray 2.2 A p08922 2347 1935..2215 +3zbx pdb X-ray Structure of c-Met kinase in complex with inhibitor 6-((6-(4- fluorophenyl)-(1,2,4)triazolo(4,3-b)(1,2,4)triazin-3-yl)methyl) quinoline. x-ray 2.2 A p08581 1390 1079..1341 +3zc5 pdb X-ray Structure of c-Met kinase in complex with inhibitor (S)-6-(1-(6- (1-methyl-1H-pyrazol-4-yl)-(1,2,4)triazolo(4,3-b)pyridazin-3-yl)ethyl) quinoline. x-ray 2.2 A p08581 1390 1079..1341 +3zc6 pdb Crystal structure of JAK3 kinase domain in complex with an indazole substituted pyrrolopyrazine inhibitor x-ray 2.42 A;B;C;D p52333;p52333;p52333;p52333 1124;1124;1124;1124 ;;; 508..788,820..1097;508..788,820..1097;508..788,820..1097;508..788,820..1097 +3zcl pdb X-ray Structure of c-Met kinase in complex with inhibitor (S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3- b)pyridazin-6-amine x-ray 1.4 A p08581 1390 1079..1341 +3zdi pdb Glycogen Synthase Kinase 3 Beta complexed with Axin Peptide and Inhibitor 7d x-ray 2.645 A p49841 420 55..377 +3zdu pdb Crystal structure of the human CDKL3 kinase domain x-ray 2.2 A q8ivw4 592 2..288 +3zep pdb Crystal Structure of JAK3 Kinase Domain in Complex with a Pyrrolopyrazine-2-phenyl Ether Inhibitor x-ray 2.35 A;B;C;D p52333;p52333;p52333;p52333 1124;1124;1124;1124 ;;; 508..788,820..1097;508..788,820..1097;508..788,820..1097;508..788,820..1097 +3zew pdb Crystal structure of EphB4 in complex with staurosporine x-ray 2.5 A;B p54760;p54760 987;987 ; 609..886;609..886 +3zfm pdb Crystal structure of EphB2 x-ray 2.27 A p29323 1055 613..914 +3zfx pdb Crystal structure of EphB1 x-ray 2.5 A;B;C;D;E;F;G;H;I p54762;p54762;p54762;p54762;p54762;p54762;p54762;p54762;p54762 984;984;984;984;984;984;984;984;984 ;;;;;;;; 614..915;614..915;614..915;614..915;614..915;614..915;614..915;614..915;614..915 +3zfy pdb Crystal structure of EphB3 x-ray 2.2 A;B p54753;p54753 998;998 ; 626..925;626..925 +3zh8 pdb A novel small molecule aPKC inhibitor x-ray 2.739 A;B;C p41743;p41743;p41743 596;596;596 ;; 252..578;252..578;252..578 +3zhp pdb Human MST3 (STK24) in complex with MO25beta x-ray 2.9 C;D q9y6e0;q9y6e0 443;443 ; 36..320;36..320 +3zim pdb Discovery of a potent and isoform-selective targeted covalent inhibitor of the lipid kinase PI3Kalpha x-ray 2.85 A p42336 1068 699..1060 +3zls pdb Crystal structure of MEK1 in complex with fragment 6 x-ray 2.5 A q02750 393 63..365 +3zlw pdb Crystal structure of MEK1 in complex with fragment 3 x-ray 2.12 A q02750 393 63..365 +3zlx pdb Crystal structure of MEK1 in complex with fragment 18 x-ray 2.2 A q02750 393 63..365 +3zly pdb Crystal structure of MEK1 in complex with fragment 8 x-ray 2.11 A q02750 393 63..365 +3zm4 pdb Crystal structure of MEK1 in complex with fragment 1 x-ray 2.37 A q02750 393 63..365 +3zm9 pdb The mechanism of allosteric coupling in choline kinase a1 revealed by a rationally designed inhibitor x-ray 1.9 A;B p35790;p35790 457;457 ; 82..455;82..455 +3zmm pdb Inhibitors of Jak2 Kinase domain x-ray 2.51 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +3zo1 pdb The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors x-ray 2 A p00517 351 32..339 +3zo2 pdb The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors x-ray 1.98 A p00517 351 32..339 +3zo3 pdb The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors x-ray 2.1 A p00517 351 32..339 +3zo4 pdb The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors x-ray 1.65 A p00517 351 32..339 +3zon pdb Human TYK2 pseudokinase domain bound to a kinase inhibitor x-ray 2.15 A p29597 1187 576..879,887..1166 +3zos pdb Structure of the DDR1 kinase domain in complex with ponatinib x-ray 1.92 A;B q08345;q08345 913;913 ; 603..904;603..904 +3zrk pdb Identification of 2-(4-pyridyl)thienopyridinones as GSK-3beta inhibitors x-ray 2.37 A;B p49841;p49841 420;420 ; 55..377;55..377 +3zrl pdb Identification of 2-(4-pyridyl)thienopyridinones as GSK-3beta inhibitors x-ray 2.48 A;B p49841;p49841 420;420 ; 55..377;55..377 +3zrm pdb Identification of 2-(4-pyridyl)thienopyridinones as GSK-3beta inhibitors x-ray 2.49 A;B p49841;p49841 420;420 ; 55..377;55..377 +3zs5 pdb Structural basis for kinase selectivity of three clinical p38alpha inhibitors x-ray 1.6 A q16539 360 9..349 +3zsg pdb X-ray structure of p38alpha bound to TAK-715 x-ray 1.89 A q16539 360 9..349 +3zsh pdb X-ray structure of p38alpha bound to SCIO-469 x-ray 2.05 A q16539 360 9..349 +3zsi pdb X-ray structure of p38alpha bound to VX-745 x-ray 2.4 A q16539 360 9..349 +3ztx pdb Aurora kinase selective inhibitors identified using a Taxol-induced checkpoint sensitivity screen. x-ray 1.95 A;B q6de08;q6de08 361;361 ; 71..354;71..354 +3zu7 pdb Crystal structure of a designed selected Ankyrin Repeat protein in complex with the MAP kinase ERK2 x-ray 1.97 A +3zut pdb The structure of OST1 (D160A) kinase x-ray 2.5 A;B q940h6;q940h6 362;362 ; 13..304;13..304 +3zuu pdb The structure of OST1 (D160A, S175D) kinase in complex with gold x-ray 2.7 A;B q940h6;q940h6 362;362 ; 13..304;13..304 +3zuv pdb Crystal structure of a designed selected Ankyrin Repeat protein in complex with the phosphorylated MAP kinase ERK2 x-ray 2.72 A;C ; ; ; ; +3zvv pdb Fragment Bound to PI3Kinase gamma x-ray 2.5 A p48736 1102 728..1089 +3zw3 pdb Fragment based discovery of a novel and selective PI3 Kinase inhibitor x-ray 2.8 A p48736 1102 728..1089 +3zxt pdb Dimeric structure of DAPK-1 catalytic domain in complex with AMPPCP- Mg x-ray 2.65 A;B;C;D p53355;p53355;p53355;p53355 1430;1430;1430;1430 ;;; 6..291;6..291;6..291;6..291 +3zxz pdb X-ray Structure of PF-04217903 bound to the kinase domain of c-Met x-ray 1.8 A p08581 1390 1079..1341 +3zya pdb Human p38 MAP Kinase in Complex with 2-amino-phenylamino- dibenzosuberone x-ray 1.9 A q16539 360 9..349 +3zze pdb Crystal structure of C-MET kinase domain in complex with N'-((3Z)-4- chloro-7-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2-(4- hydroxyphenyl)propanohydrazide x-ray 1.87 A p08581 1390 1079..1341 +3zzw pdb Crystal structure of the kinase domain of ROR2 x-ray 2.9 A;B q01974;q01974 943;943 ; 443..745;443..745 +4a06 pdb Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the PIF-Pocket x-ray 2 A o15530 556 79..400 +4a07 pdb Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the PIF-Pocket x-ray 1.85 A o15530 556 79..400 +4a4l pdb CRYSTAL STRUCTURE OF POLO-LIKE KINASE 1 IN COMPLEX WITH A 5-(2-AMINO- PYRIMIDIN-4-YL)-1H-PYRROLE INHIBITOR x-ray 2.35 A p53350 603 51..338 +4a4o pdb CRYSTAL STRUCTURE OF POLO-LIKE KINASE 1 IN COMPLEX WITH A 2-(2-AMINO- PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO-PYRROLOPYRIDIN-4-ONE INHIBITOR x-ray 2.7 A p53350 603 51..338 +4a4x pdb NEK2-EDE bound to CCT248662 x-ray 2.4 A p51955 445 5..280 +4a55 pdb Crystal structure of p110alpha in complex with iSH2 of p85alpha and the inhibitor PIK-108 x-ray 3.5 A p42337 1068 699..1060 +4a7c pdb Crystal structure of PIM1 kinase with ETP46546 x-ray 2.3 A p11309 313 36..296 +4a9r pdb CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR x-ray 2.85 A o96017 543 213..500 +4a9s pdb CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR x-ray 2.66 A o96017 543 213..500 +4a9t pdb CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR x-ray 2.7 A o96017 543 213..500 +4a9u pdb CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR x-ray 2.48 A o96017 543 213..500 +4a9y pdb P38ALPHA MAP KINASE BOUND TO CMPD 8 x-ray 2.2 A q16539 360 9..349 +4aa0 pdb P38ALPHA MAP KINASE BOUND TO CMPD 2 x-ray 1.8 A q16539 360 9..349 +4aa4 pdb P38ALPHA MAP KINASE BOUND TO CMPD 22 x-ray 2.3 A q16539 360 9..349 +4aa5 pdb P38ALPHA MAP KINASE BOUND TO CMPD 33 x-ray 2.38 A q16539 360 9..349 +4aaa pdb Crystal structure of the human CDKL2 kinase domain x-ray 1.53 A q92772 493 1..288 +4aac pdb P38ALPHA MAP KINASE BOUND TO CMPD 29 x-ray 2.5 A q16539 360 9..349 +4acc pdb GSK3b in complex with inhibitor x-ray 2.21 A;B p49841;p49841 420;420 ; 55..377;55..377 +4acd pdb GSK3b in complex with inhibitor x-ray 2.6 A;B p49841;p49841 420;420 ; 55..377;55..377 +4acg pdb GSK3b in complex with inhibitor x-ray 2.6 A;B p49841;p49841 420;420 ; 55..377;55..377 +4ach pdb GSK3b in complex with inhibitor x-ray 2.6 A;B p49841;p49841 420;420 ; 55..377;55..377 +4acm pdb CDK2 IN COMPLEX WITH 3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}-PHENYL)-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE x-ray 1.63 A p24941 298 1..292 +4ae6 pdb Structure and Function of the Human Sperm-Specific Isoform of Protein Kinase A (PKA) Catalytic Subunit Calpha 2 x-ray 2.1 A;B p17612;p17612 351;351 ; 30..339;30..339 +4ae9 pdb Structure and function of the Human Sperm-Specific Isoform of Protein Kinase A (PKA) Catalytic Subunit C alpha 2 x-ray 2.3 A;B p17612;p17612 351;351 ; 30..339;30..339 +4af3 pdb Human Aurora B Kinase in complex with INCENP and VX-680 x-ray 2.75 A q96gd4 344 57..337 +4afe pdb Nek2 bound to hybrid compound 21 x-ray 2.597 A p51955 445 5..280 +4afj pdb 5-aryl-4-carboxamide-1,3-oxazoles: potent and selective GSK-3 inhibitors x-ray 1.98 A;B p49841;p49841 420;420 ; 55..377;55..377 +4ag8 pdb CRYSTAL STRUCTURE OF THE VEGFR2 KINASE DOMAIN IN COMPLEX WITH AXITINIB (AG-013736) (N-Methyl-2-(3-((E)-2-pyridin-2-yl-vinyl)-1H- indazol-6-ylsulfanyl)-benzamide) x-ray 1.95 A p35968 1356 815..1160 +4agc pdb CRYSTAL STRUCTURE OF VEGFR2 (JUXTAMEMBRANE AND KINASE DOMAINS) IN COMPLEX WITH AXITINIB (AG-013736) (N-Methyl-2-(3-((E)-2-pyridin-2-yl- vinyl)-1H-indazol-6-ylsulfanyl)-benzamide) x-ray 2 A p35968 1356 815..1160 +4agd pdb CRYSTAL STRUCTURE OF VEGFR2 (JUXTAMEMBRANE AND KINASE DOMAINS) IN COMPLEX WITH SUNITINIB (SU11248) (N-2-diethylaminoethyl)-5-((Z)-(5- fluoro-2-oxo-1H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3- carboxamide) x-ray 2.81 A p35968 1356 815..1160 +4agu pdb CRYSTAL STRUCTURE OF THE HUMAN CDKL1 KINASE DOMAIN x-ray 2.4 A;B;C q00532;q00532;q00532 357;357;357 ;; 1..291;1..291;1..291 +4agw pdb Discovery of a small molecule type II inhibitor of wild-type and gatekeeper mutants of BCR-ABL, PDGFRalpha, Kit, and Src kinases x-ray 2.6 A;B p00523;p00523 533;533 ; 256..526;256..526 +4ajw pdb Discovery and Optimization of New Benzimidazole- and Benzoxazole-Pyrimidone Selective PI3KBeta Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers x-ray 2.8 A;B o35904;o35904 1043;1043 ; 677..1032;677..1032 +4alu pdb Benzofuropyrimidinone Inhibitors of Pim-1 x-ray 2.6 A p11309 313 36..296 +4alv pdb Benzofuropyrimidinone Inhibitors of Pim-1 x-ray 2.59 A p11309 313 36..296 +4alw pdb Benzofuropyrimidinone Inhibitors of Pim-1 x-ray 1.92 A p11309 313 36..296 +4an2 pdb Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. x-ray 2.5 A q02750 393 63..365 +4an3 pdb Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. x-ray 2.1 A q02750 393 63..365 +4an9 pdb Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. x-ray 2.8 A q02750 393 63..365 +4anb pdb Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. x-ray 2.2 A q02750 393 63..365 +4anl pdb Structure of G1269A Mutant Anaplastic Lymphoma Kinase x-ray 1.7 A q9um73 1620 1089..1381 +4anm pdb Complex of CK2 with a CDC7 inhibitor x-ray 1.7 A p28523 332 11..323 +4anq pdb Structure of G1269A Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib x-ray 1.76 A q9um73 1620 1089..1381 +4ans pdb Structure of L1196M,G1269A Double Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib x-ray 1.85 A q9um73 1620 1089..1381 +4anu pdb Complexes of PI3Kgamma with isoform selective inhibitors. x-ray 2.81 A p48736 1102 728..1089 +4anv pdb Complexes of PI3Kgamma with isoform selective inhibitors. x-ray 2.13 A p48736 1102 728..1089 +4anw pdb Complexes of PI3Kgamma with isoform selective inhibitors. x-ray 2.31 A p48736 1102 728..1089 +4anx pdb Complexes of PI3Kgamma with isoform selective inhibitors. x-ray 2.73 A p48736 1102 728..1089 +4aof pdb Selective small molecule inhibitor discovered by chemoproteomic assay platform reveals regulation of Th17 cell differentiation by PI3Kgamma x-ray 3.3 A p48736 1102 728..1089 +4aoi pdb Crystal structure of C-MET kinase domain in complex with 4-(3-((1H- pyrrolo(2,3-b)pyridin-3-yl)methyl)-(1,2,4)triazolo(4,3-b)(1,2,4) triazin-6-yl)benzonitrile x-ray 1.9 A p08581 1390 1079..1341 +4aoj pdb Human TrkA in complex with the inhibitor AZ-23 x-ray 2.75 A;B;C p04629;p04629;p04629 796;796;796 ;; 494..779;494..779;494..779 +4aot pdb Crystal Structure of Human Serine Threonine Kinase-10 (LOK) Bound to GW830263A x-ray 2.33 A;B o94804;o94804 968;968 ; 31..302;31..302 +4ap7 pdb Crystal structure of C-MET kinase domain in complex with 4-((6-(4- fluorophenyl)-(1,2,4)triazolo(4,3-b)(1,2,4)triazin-3-yl)methyl)phenol x-ray 1.8 A p08581 1390 1079..1341 +4apc pdb Crystal Structure of Human NIMA-related Kinase 1 (NEK1) x-ray 2.1 A;B q96py6;q96py6 1258;1258 ; 1..286;1..286 +4app pdb Crystal Structure of the Human p21-Activated Kinase 4 in Complex with (S)-N-(5-(3-benzyl-1-methylpiperazine-4-carbonyl)-6,6-dimethyl-1,4,5, 6-tetrahydropyrrolo(3,4-c)pyrazol-3-yl)-3-phenoxybenzamide x-ray 2.2 A o96013 591 323..578 +4aqc pdb Triazolopyridine-based Inhibitor of Janus Kinase 2 x-ray 1.9 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +4ark pdb CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MAP KINASE KINASE 1 (MEK1) IN COMPLEX WITH A SMALL MOLECULE INHIBITOR AND ADP x-ray 2.6 A q02750 393 63..365 +4as0 pdb Cyclometalated Phthalimides as Protein Kinase Inhibitors x-ray 2.3 A p11309 313 36..296 +4asd pdb Crystal Structure of VEGFR2 (Juxtamembrane and Kinase Domains) in Complex with SORAFENIB (BAY 43-9006) x-ray 2.03 A p35968 1356 815..1160 +4ase pdb CRYSTAL STRUCTURE OF VEGFR2 (JUXTAMEMBRANE AND KINASE DOMAINS) IN COMPLEX WITH TIVOZANIB (AV-951) x-ray 1.83 A p35968 1356 815..1160 +4asx pdb Crystal structure of Activin receptor type-IIA (ACVR2A) kinase domain in complex with dihydro-Bauerine C x-ray 2.05 A;B p27037;p27037 513;513 ; 180..476;180..476 +4asz pdb Crystal structure of apo TrkB kinase domain x-ray 1.7 A q16620 822 517..805 +4at3 pdb CRYSTAL STRUCTURE OF TRKB KINASE DOMAIN IN COMPLEX WITH CPD5N x-ray 1.77 A q16620 822 517..805 +4at4 pdb CRYSTAL STRUCTURE OF TRKB KINASE DOMAIN IN COMPLEX WITH EX429 x-ray 2.36 A q16620 822 517..805 +4at5 pdb CRYSTAL STRUCTURE OF TRKB KINASE DOMAIN IN COMPLEX WITH GW2580 x-ray 1.71 A q16620 822 517..805 +4au8 pdb Crystal structure of compound 4a in complex with cdk5, showing an unusual binding mode to the hinge region via a water molecule x-ray 1.9 A;B q00535;q00535 292;292 ; 1..290;1..290 +4aua pdb Liganded X-ray crystal structure of cyclin dependent kinase 6 (CDK6) x-ray 2.31 A q00534 326 9..303 +4aw0 pdb Human PDK1 Kinase Domain in Complex with Allosteric Compound PS182 Bound to the PIF-Pocket x-ray 1.43 A o15530 556 79..400 +4aw1 pdb Human PDK1 Kinase Domain in Complex with Allosteric Compound PS210 Bound to the PIF-Pocket x-ray 1.68 A o15530 556 79..400 +4aw2 pdb Crystal structure of CDC42 binding protein kinase alpha (MRCK alpha) x-ray 1.7 A o54874 1732 74..407 +4aw5 pdb Complex of the EphB4 kinase domain with an oxindole inhibitor x-ray 2.33 A p54760 987 609..886 +4awi pdb Human Jnk1alpha kinase with 4-phenyl-7-azaindole IKK2 inhibitor. x-ray 1.91 A p45983 427 12..357 +4ax8 pdb Medium resolution structure of the bifunctional kinase- methyltransferase WbdD x-ray 3 A j7i4b7 708 232..428 +4axa pdb Structure of PKA-PKB chimera complexed with (1S)-2-amino-1-(4- chlorophenyl)-1-(4-(1H-pyrazol-4-yl)phenyl)ethan-1-ol x-ray 1.9 A p00517 351 32..339 +4aze pdb Human DYRK1A in complex with Leucettine L41 x-ray 3.15 A;B;C ;; ;; ;; ;; +4azf pdb Human DYRK2 in complex with Leucettine L41 x-ray 2.55 A q92630 601 212..543 +4azs pdb High resolution (2.2 A) crystal structure of WbdD. x-ray 2.15 A q47592 708 232..428 +4azt pdb Co-crystal structure of WbdD and kinase inhibitor LY294002. x-ray 2.34 A q47592 708 232..428 +4azv pdb Co-crystal structure of WbdD and kinase inhibitor GW435821x. x-ray 3.291 A q47592 708 232..428 +4azw pdb Crystal structure of monomeric WbdD. x-ray 2.47 A q47592 708 232..428 +4b0g pdb Complex of Aurora-A bound to an Imidazopyridine-based inhibitor x-ray 2.5 A o14965 403 120..386 +4b4l pdb CRYSTAL STRUCTURE OF AN ARD DAP-KINASE 1 MUTANT x-ray 1.75 A p53355 1430 6..291 +4b6l pdb Discovery of Oral Polo-Like Kinase (PLK) Inhibitors with Enhanced Selectivity Profile using Residue Targeted Drug Design x-ray 1.9 A q9h4b4 646 61..354 +4b7t pdb Glycogen Synthase Kinase 3 Beta complexed with Axin Peptide and Leucettine L4 x-ray 2.772 A p49841 420 55..377 +4b8l pdb Aurora B kinase P353G mutant x-ray 3 A q6de08 361 71..354 +4b8m pdb Aurora B kinase in complex with VX-680 x-ray 1.85 A;B q6de08;q6de08 361;361 ; 71..354;71..354 +4b99 pdb Crystal Structure of MAPK7 (ERK5) with inhibitor x-ray 2.8 A q13164 816 48..356 +4b9d pdb Crystal Structure of Human NIMA-related Kinase 1 (NEK1) with inhibitor. x-ray 1.9 A;B q96py6;q96py6 1258;1258 ; 1..286;1..286 +4bb4 pdb ephB4 kinase domain inhibitor complex x-ray 1.65 A p54760 987 609..886 +4bbe pdb Aminoalkylpyrimidine Inhibitor Complexes with JAK2 x-ray 1.9 A;B;C;D o60674;o60674;o60674;o60674 1132;1132;1132;1132 ;;; 522..814,842..1119;522..814,842..1119;522..814,842..1119;522..814,842..1119 +4bbf pdb Aminoalkylpyrimidine Inhibitor Complexes with JAK2 x-ray 2 A;B;C;D o60674;o60674;o60674;o60674 1132;1132;1132;1132 ;;; 522..814,842..1119;522..814,842..1119;522..814,842..1119;522..814,842..1119 +4bbm pdb CRYSTAL STRUCTURE OF THE HUMAN CDKL2 KINASE DOMAIN WITH BOUND TCS 2312 x-ray 2 A;B q92772;q92772 493;493 ; 1..288;1..288 +4bc6 pdb Crystal structure of human serine threonine kinase-10 bound to novel Bosutinib Isoform 1, previously thought to be Bosutinib x-ray 2.2 A o94804 968 31..302 +4bcf pdb Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor x-ray 3.011 A p50750 372 12..321 +4bcg pdb Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor x-ray 3.085 A p50750 372 12..321 +4bch pdb Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor x-ray 2.958 A p50750 372 12..321 +4bci pdb Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor x-ray 3.1 A p50750 372 12..321 +4bcj pdb Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor x-ray 3.162 A p50750 372 12..321 +4bck pdb Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor x-ray 2.052 A;C p24941;p24941 298;298 ; 1..292;1..292 +4bcm pdb Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor x-ray 2.45 A;C p24941;p24941 298;298 ; 1..292;1..292 +4bcn pdb Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor x-ray 2.1 A;C p24941;p24941 298;298 ; 1..292;1..292 +4bco pdb Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor x-ray 2.05 A;C p24941;p24941 298;298 ; 1..292;1..292 +4bcp pdb Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor x-ray 2.26 A;C p24941;p24941 298;298 ; 1..292;1..292 +4bcq pdb Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor x-ray 2.4 A;C p24941;p24941 298;298 ; 1..292;1..292 +4bda pdb Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) x-ray 2.6 A o96017 543 213..500 +4bdb pdb Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) x-ray 2.5 A o96017 543 213..500 +4bdc pdb Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) x-ray 3 A o96017 543 213..500 +4bdd pdb Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) x-ray 2.67 A o96017 543 213..500 +4bde pdb Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) x-ray 2.55 A o96017 543 213..500 +4bdf pdb Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) x-ray 2.7 A o96017 543 213..500 +4bdg pdb Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) x-ray 2.84 A o96017 543 213..500 +4bdh pdb Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) x-ray 2.7 A o96017 543 213..500 +4bdi pdb Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) x-ray 2.32 A o96017 543 213..500 +4bdj pdb Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) x-ray 3.01 A o96017 543 213..500 +4bdk pdb Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) x-ray 3.3 A o96017 543 213..500 +4bf2 pdb Crystal Structures of Ask1-inhibitor Complexes x-ray 2.11 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +4bfm pdb The crystal structure of mouse PK38 x-ray 2.35 A q61846 643 8..311 +4bfr pdb Discovery and Optimization of Pyrimidone Indoline Amide PI3Kbeta Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers x-ray 2.8 A;B q8bti9;q8bti9 1064;1064 ; 700..1054;700..1054 +4bgg pdb Crystal structure of the ACVR1 kinase in complex with LDN-213844 x-ray 2.56 A;B;C;D q04771;q04771;q04771;q04771 509;509;509;509 ;;; 186..496;186..496;186..496;186..496 +4bgh pdb Crystal Structure of CDK2 in complex with pan-CDK Inhibitor x-ray 1.95 A p24941 298 1..292 +4bgq pdb Crystal structure of the human CDKL5 kinase domain x-ray 2 A o76039 960 8..301 +4bhn pdb Crystal Structures of Ask1-inhibitor Complexes x-ray 2.3 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +4bhz pdb Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor x-ray 2.85 A p33981 857 516..792 +4bi0 pdb Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor x-ray 2.84 A p33981 857 516..792 +4bi1 pdb Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor x-ray 2.7 A p33981 857 516..792 +4bi2 pdb Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor x-ray 3.11 A p33981 857 516..792 +4bib pdb Crystal Structures of Ask1-inhibitor Complexes x-ray 2.43 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +4bic pdb Crystal Structures of Ask1-inhibitor Complexes x-ray 2.62 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +4bid pdb Crystal Structures of Ask1-inhibitor Complexes x-ray 2.8 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +4bie pdb Crystal Structures of Ask1-inhibitor Complexes x-ray 2.36 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +4bkj pdb Crystal structure of the human DDR1 kinase domain in complex with imatinib x-ray 1.7 A;B q08345;q08345 913;913 ; 603..904;603..904 +4bky pdb Crystal structure of unphosphorylated Maternal Embryonic Leucine zipper Kinase (MELK) in complex with pyrrolopyrazole inhibitor x-ray 1.83 A q14680 651 8..308 +4bkz pdb Crystal structure of unphosphorylated Maternal Embryonic Leucine zipper Kinase (MELK) in complex with a benzodipyrazole inhibitor x-ray 2.2 A q14680 651 8..308 +4bl1 pdb Crystal structure of unphosphorylated Maternal Embryonic Leucine zipper Kinase (MELK) in complex with AMP-PNP x-ray 2.6 A q14680 651 8..308 +4bn1 pdb Crystal structure of V174M mutant of Aurora-A kinase x-ray 2.499 A o14965 403 120..386 +4br3 pdb Determination of potential scaffolds for human choline kinase alpha 1 by chemical deconvolution studies x-ray 2.2 A;B p35790;p35790 457;457 ; 82..455;82..455 +4brx pdb Focal Adhesion Kinase catalytic domain in complex with a diarylamino- 1,3,5-triazine inhibitor x-ray 2.05 A q00944 1053 409..698 +4btf pdb Structure of MLKL x-ray 2.604 A q9d2y4 472 197..447 +4btj pdb TTBK1 in complex with ATP x-ray 2.16 A;B q5tcy1;q5tcy1 1321;1321 ; 30..311;30..311 +4btk pdb TTBK1 in complex with inhibitor x-ray 2 A q5tcy1 1321 30..311 +4btm pdb TTBK1 in complex with inhibitor x-ray 2.54 A;B q5tcy1;q5tcy1 1321;1321 ; 30..311;30..311 +4bvu pdb Structure of Shigella effector OspG in complex with host UbcH5c- Ubiquitin conjugate x-ray 2.7 A q99pz6 196 29..161 +4bwk pdb Structure of Neurospora crassa PAN3 pseudokinase x-ray 3.3 A;B q7sdp4;q7sdp4 656;656 ; 283..466;283..466 +4bwp pdb Structure of Drosophila Melanogaster PAN3 pseudokinase x-ray 3.6 A;B q95rr8;q95rr8 790;790 ; 407..642;407..642 +4bwx pdb Structure of Neurospora crassa PAN3 pseudokinase mutant x-ray 2.85 A;B q7sdp4;q7sdp4 656;656 ; 283..466;283..466 +4byi pdb Aurora A kinase bound to a highly selective imidazopyridine inhibitor x-ray 2.6 A o14965 403 120..386 +4byj pdb Aurora A kinase bound to a highly selective imidazopyridine inhibitor x-ray 2.75 A o14965 403 120..386 +4bzd pdb Structure of CDK2 in complex with a benzimidazopyrimidine x-ray 1.83 A p24941 298 1..292 +4bzn pdb Crystal structure of PIM1 in complex with a Pyrrolo(1,2-a)Pyrazinone inhibitor x-ray 1.9 A p11309 313 36..296 +4bzo pdb Crystal structure of PIM1 in complex with a Pyrrolo-Pyrazinone inhibitor x-ray 2.1 A p11309 313 36..296 +4c02 pdb Crystal structure of human ACVR1 (ALK2) in complex with FKBP12.6 and dorsomorphin x-ray 2.17 A q04771 509 186..496 +4c0t pdb Candida albicans PKh Kinase Domain x-ray 3.16 A q5a3p6 947 238..581 +4c2v pdb Aurora B kinase in complex with the specific inhibitor Barasertib x-ray 1.49 A;B q6de08;q6de08 361;361 ; 71..354;71..354 +4c2w pdb Crystal structure of Aurora B in complex with AMP-PNP x-ray 1.7 A;B q6de08;q6de08 361;361 ; 71..354;71..354 +4c33 pdb PKA-S6K1 Chimera Apo x-ray 1.7 A p00517 351 32..339 +4c34 pdb PKA-S6K1 Chimera with Staurosporine bound x-ray 1.78 A p00517 351 32..339 +4c35 pdb PKA-S6K1 Chimera with compound 1 (NU1085) bound x-ray 2.19 A p00517 351 32..339 +4c36 pdb PKA-S6K1 Chimera with compound 15e (CCT147581) bound x-ray 1.98 A p00517 351 32..339 +4c37 pdb PKA-S6K1 Chimera with compound 21a (CCT196539) bound x-ray 1.7 A p00517 351 32..339 +4c38 pdb PKA-S6K1 Chimera with compound 21e (CCT239066) bound x-ray 1.58 A p00517 351 32..339 +4c3f pdb Structure of Lck in complex with a compound discovered by Virtual Fragment Linking x-ray 1.72 A p06239 509 231..500 +4c3p pdb Structure of dephosphorylated Aurora A (122-403) bound to TPX2 and AMPPCP x-ray 2.69 A;D o14965;o14965 403;403 ; 120..386;120..386 +4c3r pdb Structure of dephosphorylated Aurora A (122-403) bound to AMPPCP x-ray 2.79 A o14965 403 120..386 +4c4e pdb Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 x-ray 2.6 A p33981 857 516..792 +4c4f pdb Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 x-ray 2.36 A p33981 857 516..792 +4c4g pdb Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 x-ray 2.65 A p33981 857 516..792 +4c4h pdb Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 x-ray 2.8 A p33981 857 516..792 +4c4i pdb Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 x-ray 2.65 A p33981 857 516..792 +4c4j pdb Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 x-ray 2.5 A p33981 857 516..792 +4c57 pdb Structure of GAK kinase in complex with a nanobody x-ray 2.55 A;B ; ; ; ; +4c58 pdb Structure of GAK kinase in complex with nanobody (NbGAK_4) x-ray 2.16 A +4c59 pdb Structure of GAK kinase in complex with nanobody (NbGAK_4) x-ray 2.8 A +4c61 pdb Inhibitors of Jak2 Kinase domain x-ray 2.45 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +4c62 pdb Inhibitors of Jak2 Kinase domain x-ray 2.75 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +4c7t pdb Focal Adhesion Kinase catalytic domain in complex with a diarylamino- 1,3,5-triazine inhibitor x-ray 2.05 A q00944 1053 409..698 +4c8b pdb Structure of the kinase domain of human RIPK2 in complex with ponatinib x-ray 2.75 A;B o43353;o43353 540;540 ; 11..297;11..297 +4ccb pdb Structure of the Human Anaplastic Lymphoma Kinase in Complex with 3-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)-5-(5-methyl-1H- pyrazol-4-yl)pyridin-2-amine x-ray 2.03 A q9um73 1620 1089..1381 +4ccu pdb Structure of the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy) pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol x-ray 2 A q9um73 1620 1089..1381 +4cd0 pdb Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2- yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propane-1,2-diol x-ray 2.23 A q9um73 1620 1089..1381 +4ceg pdb Crystal structure of Aurora A 122-403 C290A, C393A bound to ADP x-ray 2.1 A o14965 403 120..386 +4cfe pdb Structure of full length human AMPK in complex with a small molecule activator, a benzimidazole derivative (991) x-ray 3.023 A;C p54646;p54646 552;552 ; 13..269;13..269 +4cff pdb Structure of full length human AMPK in complex with a small molecule activator, a thienopyridone derivative (A-769662) x-ray 3.924 A;C p54646;p54646 552;552 ; 13..269;13..269 +4cfh pdb Structure of an active form of mammalian AMPK x-ray 3.24 A p54645 559 24..308 +4cfm pdb Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. x-ray 2.85 A;C p24941;p24941 298;298 ; 1..292;1..292 +4cfn pdb Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. x-ray 2.2 A;C p24941;p24941 298;298 ; 1..292;1..292 +4cfu pdb Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. x-ray 2.2 A;C p24941;p24941 298;298 ; 1..292;1..292 +4cfv pdb Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. x-ray 2 A;C p24941;p24941 298;298 ; 1..292;1..292 +4cfw pdb Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. x-ray 2.45 A;C p24941;p24941 298;298 ; 1..292;1..292 +4cfx pdb Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. x-ray 3.5 A;C p24941;p24941 298;298 ; 1..292;1..292 +4cg8 pdb Human choline kinase a1 in complex with compound 14 x-ray 1.75 A p35790 457 82..455 +4cg9 pdb Human choline kinase a1 in complex with compound 12 x-ray 1.83 A p35790 457 82..455 +4cga pdb Human choline kinase a1 in complex with compound 5 x-ray 1.74 A p35790 457 82..455 +4ci6 pdb Mechanisms of crippling actin-dependent phagocytosis by YopO x-ray 2.651 B q93kq6 729 151..407 +4cki pdb Crystal Structure of oncogenic RET tyrosine kinase M918T bound to adenosine x-ray 2.116 A p07949 1114 699..1005 +4ckj pdb Crystal structure of RET tyrosine kinase domain bound to adenosine x-ray 1.65 A p07949 1114 699..1005 +4ckr pdb Crystal structure of the human DDR1 kinase domain in complex with DDR1-IN-1 x-ray 2.2 A q08345 913 603..904 +4cli pdb Structure of the Human Anaplastic Lymphoma Kinase in Complex with PF- 06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16, 17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). x-ray 2.05 A q9um73 1620 1089..1381 +4clj pdb Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). x-ray 1.66 A q9um73 1620 1089..1381 +4cmo pdb Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 2-((1R)-1-((3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl) oxy)ethyl)-4-fluoro-N-methylbenzamide x-ray 2.05 A q9um73 1620 1089..1381 +4cmt pdb Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 3-((1R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)- 5-(3-(methylsulfonyl)phenyl)pyridin-2-amine x-ray 1.73 A q9um73 1620 1089..1381 +4cmu pdb Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro- 1H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11)benzoxadiazacyclotetradecin-15(10H)-one x-ray 1.8 A q9um73 1620 1089..1381 +4cnh pdb Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 3-((1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy)-5-(1-methyl-1H- 1,2,3-triazol-5-yl)pyridin-2-amine x-ray 1.9 A;B q9um73;q9um73 1620;1620 ; 1089..1381;1089..1381 +4cqe pdb B-Raf Kinase V600E mutant in complex with a diarylthiazole B-Raf Inhibitor x-ray 2.3 A;B p15056;p15056 766;766 ; 449..717;449..717 +4cqg pdb The crystal structure of MPK38 in complex with OTSSP167, an orally- administrative MELK selective inhibitor x-ray 2.57 A q61846 643 8..311 +4crl pdb Crystal structure of human CDK8-Cyclin C in complex with cortistatin A x-ray 2.4 A p49336 464 25..341 +4crs pdb Human Protein Kinase N2 (PKN2, PRKCL2) in complex with ATPgammaS x-ray 2.75 A q16513 984 653..965 +4csv pdb Tyrosine kinase AS - a common ancestor of Src and Abl bound to Gleevec x-ray 2.05 A +4ct1 pdb Human PDK1-PKCzeta Kinase Chimera in Complex with Allosteric Compound PS315 Bound to the PIF-Pocket x-ray 1.85 A o15530 556 79..400 +4ct2 pdb Human PDK1-PKCzeta Kinase Chimera x-ray 1.25 A o15530 556 79..400 +4ctb pdb Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20- tetrahydro-7,11-(azeno)pyrido(2',1':2,3)imidazo(4,5-h)(2,5,11) benzoxadiazacyclotetradecine-14-carbonitrile x-ray 1.79 A q9um73 1620 1089..1381 +4ctc pdb Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17- dihydro-1H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecin-15(10H)-one x-ray 2.03 A q9um73 1620 1089..1381 +4cv8 pdb MPS1 kinase with 3-aminopyridin-2-one inhibitors x-ray 3 A p33981 857 516..792 +4cv9 pdb MPS1 kinase with 3-aminopyridin-2-one inhibitors x-ray 2.5 A p33981 857 516..792 +4cva pdb MPS1 kinase with 3-aminopyridin-2-one inhibitors x-ray 2.5 A p33981 857 516..792 +4cxa pdb Crystal structure of the human CDK12-cyclin K complex bound to AMPPNP x-ray 3.15 A;C q9nyv4;q9nyv4 1490;1490 ; 721..1024;721..1024 +4cyi pdb Chaetomium thermophilum Pan3 x-ray 2.42 A;B;C;D;E;F;G;H g0s0y3;g0s0y3;g0s0y3;g0s0y3;g0s0y3;g0s0y3;g0s0y3;g0s0y3 640;640;640;640;640;640;640;640 ;;;;;;; 268..486;268..486;268..486;268..486;268..486;268..486;268..486;268..486 +4cyj pdb Chaetomium thermophilum Pan2:Pan3 complex x-ray 2.59 A;B;C;D g0s0y3;g0s0y3;g0s0y3;g0s0y3 640;640;640;640 ;;; 268..486;268..486;268..486;268..486 +4czt pdb Crystal structure of the kinase domain of CIPK23 x-ray 2.3 A;B;C;D q93vd3;q93vd3;q93vd3;q93vd3 482;482;482;482 ;;; 28..292;28..292;28..292;28..292 +4czu pdb Crystal structure of the kinase domain of CIPK23 T190D mutant x-ray 1.9 A;B;C;D q93vd3;q93vd3;q93vd3;q93vd3 482;482;482;482 ;;; 28..292;28..292;28..292;28..292 +4czy pdb Complex of Neurospora crassa PAN2 (WD40-CS1) with PAN3 (pseudokinase and C-term) x-ray 3.4 B;D q7sdp4;q7sdp4 656;656 ; 283..466;283..466 +4d0l pdb Phosphatidylinositol 4-kinase III beta-PIK93 in a complex with Rab11a- GTP gammaS x-ray 2.94 A;C;E q9ubf8;q9ubf8;q9ubf8 816;816;816 ;; 325..810;325..810;325..810 +4d0m pdb Phosphatidylinositol 4-kinase III beta in a complex with Rab11a-GTP- gamma-S and the Rab-binding domain of FIP3 x-ray 6 A;C;G;I;M;O;Q;S;W;Y;c;g q9ubf8;q9ubf8;q9ubf8;q9ubf8;q9ubf8;q9ubf8;q9ubf8;q9ubf8;q9ubf8;q9ubf8;q9ubf8;q9ubf8 816;816;816;816;816;816;816;816;816;816;816;816 ;;;;;;;;;;; 325..810;325..810;325..810;325..810;325..810;325..810;325..810;325..810;325..810;325..810;325..810;325..810 +4d0w pdb Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors x-ray 1.77 A o60674 1132 522..814,842..1119 +4d0x pdb Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors x-ray 1.82 A o60674 1132 522..814,842..1119 +4d1s pdb Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors x-ray 1.66 A o60674 1132 522..814,842..1119 +4d1x pdb CDK2 in complex with Luciferin x-ray 2.1 A p24941 298 1..292 +4d1z pdb CDK2 in complex with a Luciferin derivate x-ray 1.851 A p24941 298 1..292 +4d28 pdb Crystal structure of the kinase domain of CIPK24/SOS2 x-ray 3.3 A;B;C;D q9ldi3;q9ldi3;q9ldi3;q9ldi3 446;446;446;446 ;;; 7..265;7..265;7..265;7..265 +4d2p pdb Structure of MELK in complex with inhibitors x-ray 2.55 A;B;C;D q14680;q14680;q14680;q14680 651;651;651;651 ;;; 8..308;8..308;8..308;8..308 +4d2r pdb Human IGF in complex with a Dyrk1B inhibitor x-ray 2.1 A p08069 1367 970..1264 +4d2s pdb Human TTK in complex with a Dyrk1B inhibitor x-ray 2.5 A p33981 857 516..792 +4d2t pdb Structure of MELK in complex with inhibitors x-ray 2.7 A;B;C;D q14680;q14680;q14680;q14680 651;651;651;651 ;;; 8..308;8..308;8..308;8..308 +4d2v pdb Structure of MELK in complex with inhibitors x-ray 2.45 A;B;C;D q14680;q14680;q14680;q14680 651;651;651;651 ;;; 8..308;8..308;8..308;8..308 +4d2w pdb Structure of MELK in complex with inhibitors x-ray 1.92 A;B;C;D q14680;q14680;q14680;q14680 651;651;651;651 ;;; 8..308;8..308;8..308;8..308 +4d4r pdb Focal Adhesion Kinase catalytic domain x-ray 1.55 A;B q00944;q00944 1053;1053 ; 409..698;409..698 +4d4s pdb Focal Adhesion Kinase catalytic domain x-ray 2 A;B q00944;q00944 1053;1053 ; 409..698;409..698 +4d4v pdb Focal Adhesion Kinase catalytic domain x-ray 2.1 A;B q00944;q00944 1053;1053 ; 409..698;409..698 +4d4y pdb Focal Adhesion Kinase catalytic domain x-ray 1.8 A;B q00944;q00944 1053;1053 ; 409..698;409..698 +4d55 pdb Focal Adhesion Kinase catalytic domain x-ray 2.3 A q00944 1053 409..698 +4d58 pdb Focal Adhesion Kinase catalytic domain in complex with bis-anilino pyrimidine inhibitor x-ray 1.95 A;B q00944;q00944 1053;1053 ; 409..698;409..698 +4d5h pdb Focal Adhesion Kinase catalytic domain x-ray 1.75 A;B q00944;q00944 1053;1053 ; 409..698;409..698 +4d5k pdb Focal Adhesion Kinase catalytic domain x-ray 1.75 A;B q00944;q00944 1053;1053 ; 409..698;409..698 +4d9t pdb Rsk2 C-terminal Kinase Domain with inhibitor (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate x-ray 2.4 A p51812 740 66..390,402..717 +4d9u pdb Rsk2 C-terminal Kinase Domain, (E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate x-ray 2.4 A p51812 740 66..390,402..717 +4da5 pdb Choline Kinase alpha acts through a double-displacement kinetic mechanism involving enzyme isomerisation, as determined through enzyme and inhibitor kinetics and structural biology x-ray 2.4 A;B p35790;p35790 457;457 ; 82..455;82..455 +4daw pdb Crystal structure of PAK1 kinase domain with the ruthenium phthalimide complex x-ray 2 A q13153 545 261..522 +4dbn pdb Crystal Structure of the Kinase domain of Human B-raf with a [1,3]thiazolo[5,4-b]pyridine derivative x-ray 3.15 A;B p15056;p15056 766;766 ; 449..717;449..717 +4dbx pdb "Crystal structure of aminoglycoside phosphotransferase APH(2"")-ID/APH(2"")-IVA" x-ray 2.004 A o68183 301 3..264 +4dc2 pdb Structure of PKC in Complex with a Substrate Peptide from Par-3 x-ray 2.4 A q62074 595 251..577 +4dca pdb Crystal structure of aminoglycoside phosphotransferase APH(2'')-Ib, ADP-bound x-ray 1.8 A q93et9 299 5..251 +4dce pdb Crystal structure of human anaplastic lymphoma kinase in complex with a piperidine-carboxamide inhibitor x-ray 2.03 A;B q9um73;q9um73 1620;1620 ; 1089..1381;1089..1381 +4de4 pdb "Crystal structure of aminoglycoside phosphotransferase APH(2"")-Id/APH(2"")-IVa in complex with HEPES" x-ray 2 A;B o68183;o68183 301;301 ; 3..264;3..264 +4dea pdb Aurora A in complex with YL1-038-18 x-ray 2.45 A o14965 403 120..386 +4deb pdb Aurora A in complex with RK2-17-01 x-ray 3.05 A o14965 403 120..386 +4ded pdb Aurora A in complex with YL1-038-21 x-ray 3.05 A o14965 403 120..386 +4dee pdb Aurora A in complex with ADP x-ray 2.3 A o14965 403 120..386 +4deg pdb Crystal structure of c-Met in complex with triazolopyridazine inhibitor 2 x-ray 2 A p08581 1390 1079..1341 +4deh pdb Crystal structure of c-Met in complex with triazolopyridinone inhibitor 3 x-ray 2 A p08581 1390 1079..1341 +4dei pdb Crystal structure of c-Met in complex with triazolopyridinone inhibitor 24 x-ray 2.05 A p08581 1390 1079..1341 +4dfb pdb "Crystal structure of aminoglycoside phosphotransferase aph(2"")-id/aph(2"")-iva in complex with kanamycin" x-ray 1.95 A;B o68183;o68183 301;301 ; 3..264;3..264 +4dfl pdb Crystal structure of spleen tyrosine kinase complexed with a sulfonamidopyrazine piperidine inhibitor x-ray 1.98 A p43405 635 375..627 +4dfn pdb Crystal structure of spleen tyrosine kinase complexed with an adamantylpyrazine inhibitor x-ray 2.48 A p43405 635 375..627 +4dfu pdb "Inhibition of an antibiotic resistance enzyme: crystal structure of aminoglycoside phosphotransferase APH(2"")-ID/APH(2"")-IVA in complex with kanamycin inhibited with quercetin" x-ray 1.98 A;B o68183;o68183 301;301 ; 3..264;3..264 +4dfx pdb Crystal structure of myristoylated K7C catalytic subunit of cAMP-dependent protein kinase in complex with SP20 and AMP-PNP x-ray 1.35 E p05132 351 28..339 +4dfy pdb Crystal structure of R194A mutant of cAMP-dependent protein kinase with unphosphorylated activation loop x-ray 2.997 A;E p05132;p05132 351;351 ; 28..339;28..339 +4dfz pdb Crystal structure of myristoylated K7C catalytic subunit of cAMP-dependent protein kinase in complex with SP20 x-ray 2 E p05132 351 28..339 +4dg0 pdb Crystal structure of myristoylated WT catalytic subunit of cAMP-dependent protein kinase in complex with SP20 and AMP-PNP x-ray 2 E p05132 351 28..339 +4dg2 pdb Crystal structure of myristoylated WT catalytic subunit of cAMP-dependent protein kinase in complex with SP20 x-ray 2 E p05132 351 28..339 +4dg3 pdb Crystal structure of R336A mutant of cAMP-dependent protein kinase with unphosphorylated turn motif. x-ray 1.8 E p05132 351 28..339 +4dgg pdb c-SRC kinase domain in complex with RM-1-176 x-ray 2.65 A;B p00523;p00523 533;533 ; 256..526;256..526 +4dgl pdb Crystal Structure of the CK2 Tetrameric Holoenzyme x-ray 3 C;D p68400;p68400 391;391 ; 5..328;5..328 +4dgm pdb Crystal Structure of maize CK2 in complex with the inhibitor apigenin x-ray 1.65 A p28523 332 11..323 +4dgn pdb Crystal Structure of maize CK2 in complex with the inhibitor luteolin x-ray 1.75 A p28523 332 11..323 +4dh1 pdb Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with low Mg2+, ATP and IP20 x-ray 2 A p05132 351 28..339 +4dh3 pdb Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, ATP and IP20 x-ray 2.2 A p05132 351 28..339 +4dh5 pdb Room temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, ADP, Phosphate, and IP20 x-ray 2.2 A p05132 351 28..339 +4dh7 pdb Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, AMP-PNP and IP20' x-ray 1.8 A p05132 351 28..339 +4dh8 pdb Room temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, AMP-PNP and IP20 x-ray 2.3 A p05132 351 28..339 +4dhf pdb Structure of Aurora A mutant bound to Biogenidec cpd 15 x-ray 2.8 A;B o14965;o14965 403;403 ; 120..386;120..386 +4din pdb Novel Localization and Quaternary Structure of the PKA RI beta Holoenzyme x-ray 3.7 A p05132 351 28..339 +4dit pdb Crystal Structure of GSK3beta in complex with a Imidazopyridine inhibitor x-ray 2.6 A p49841 420 55..377 +4dk5 pdb Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine inhibitor x-ray 2.95 A p48736 1102 728..1089 +4dli pdb Human p38 MAP kinase in complex with RL87 x-ray 1.91 A q16539 360 9..349 +4dlj pdb Human p38 MAP kinase in complex with RL163 x-ray 2.6 A q16539 360 9..349 +4dn5 pdb Crystal Structure of NF-kB-inducing Kinase (NIK) x-ray 2.5 A;B q99558;q99558 947;947 ; 405..654;405..654 +4dt8 pdb Crystal Structure of Aminoglycoside-2''-Phosphotransferase Type IVa in Complex with Adenosine x-ray 2.15 A;B o68183;o68183 301;301 ; 3..264;3..264 +4dt9 pdb Crystal Structure of Aminoglycoside-2''-Phosphotransferase Type IVa in Complex with Guanosine x-ray 2.1 A;B o68183;o68183 301;301 ; 3..264;3..264 +4dta pdb Crystal Structure of F95M Aminoglycoside-2''-Phosphotransferase Type IVa in Complex with Adenosine x-ray 2.35 A;B o68183;o68183 301;301 ; 3..264;3..264 +4dtb pdb Crystal Structure of F95Y Aminoglycoside-2''-Phosphotransferase Type IVa in Complex with Guanosine x-ray 2.1 A;B o68183;o68183 301;301 ; 3..264;3..264 +4dtk pdb Novel and selective pan-PIM kinase inhibitor x-ray 1.86 A p11309 313 36..296 +4dym pdb Crystal structure of the ACVR1 kinase domain in complex with the imidazo[1,2-b]pyridazine inhibitor K00135 x-ray 2.42 A q04771 509 186..496 +4e1z pdb Structure of mouse Tyk-2 complexed to a 3-aminoindazole inhibitor x-ray 2.5 A q9r117 1184 575..869,887..1170 +4e20 pdb Structure of mouse Tyk-2 complexed to a 3-aminoindazole inhibitor x-ray 2.6 A q9r117 1184 575..869,887..1170 +4e26 pdb BRAF in complex with an organic inhibitor 7898734 x-ray 2.55 A;B p15056;p15056 766;766 ; 449..717;449..717 +4e3c pdb X-ray crystal structure of human IKK2 in an active conformation x-ray 3.98 A;B;C;D;E;F o14920;o14920;o14920;o14920;o14920;o14920 756;756;756;756;756;756 ;;;;; 11..290;11..290;11..290;11..290;11..290;11..290 +4e4l pdb JAK1 kinase (JH1 domain) in complex with compound 30 x-ray 2 A;B;D;E p23458;p23458;p23458;p23458 1154;1154;1154;1154 ;;; 565..850,873..1146;565..850,873..1146;565..850,873..1146;565..850,873..1146 +4e4m pdb JAK2 kinase (JH1 domain) in complex with compound 30 x-ray 2.25 A;B;D;E o60674;o60674;o60674;o60674 1132;1132;1132;1132 ;;; 522..814,842..1119;522..814,842..1119;522..814,842..1119;522..814,842..1119 +4e4n pdb JAK1 kinase (JH1 domain) in complex with compound 49 x-ray 1.9 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +4e4x pdb Crystal Structure of B-Raf Kinase Domain in Complex with a Dihydropyrido[2,3-d]pyrimidinone-based Inhibitor x-ray 3.6 A;B p15056;p15056 766;766 ; 449..717;449..717 +4e5a pdb The W197A mutant of p38a MAP kinase x-ray 1.87 X q16539 360 9..349 +4e5b pdb Structure of p38a MAP kinase without BOG x-ray 2 A q16539 360 9..349 +4e5w pdb JAK1 kinase (JH1 domain) in complex with compound 26 x-ray 1.86 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +4e6a pdb p38a-PIA23 complex x-ray 2.09 A q16539 360 9..349 +4e6c pdb p38a-perifosine Complex x-ray 2.39 A q16539 360 9..349 +4e6d pdb JAK2 kinase (JH1 domain) triple mutant in complex with compound 7 x-ray 2.22 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +4e6q pdb JAK2 kinase (JH1 domain) triple mutant in complex with compound 12 x-ray 1.948 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +4e73 pdb Crystal structure of JNK1beta-JIP in complex with an azaquinolone inhbitor x-ray 2.27 A p45983 427 12..357 +4e7w pdb Structure of GSK3 from Ustilago maydis x-ray 3.3 A +4e8a pdb The crystal structure of p38a MAP kinase in complex with PIA24 x-ray 2.7 A q16539 360 9..349 +4e93 pdb Crystal structure of human Feline Sarcoma Viral Oncogene Homologue (v-FES)in complex with TAE684 x-ray 1.84 A p07332 822 549..818 +4ebv pdb Structure of Focal Adhesion Kinase catalytic domain in complex with novel allosteric inhibitor x-ray 1.67 A q05397 1052 409..693 +4ebw pdb Structure of Focal Adhesion Kinase catalytic domain in complex with novel allosteric inhibitor x-ray 2.65 A q05397 1052 409..693 +4ec8 pdb Structure of full length CDK9 in complex with cyclinT and DRB x-ray 3.6 A p50750 372 12..321 +4ec9 pdb Crystal structure of full-length cdk9 in complex with cyclin t x-ray 3.21 A p50750 372 12..321 +4eev pdb Crystal structure of c-Met in complex with LY2801653 x-ray 1.8 A p08581 1390 1079..1341 +4eh2 pdb Human p38 MAP kinase in complex with NP-F1 and RL87 x-ray 2 A q16539 360 9..349 +4eh3 pdb Human p38 MAP kinase in complex with NP-F2 and RL87 x-ray 2.4 A q16539 360 9..349 +4eh4 pdb Human p38 MAP kinase in complex with NP-F3 and RL87 x-ray 2.5 A q16539 360 9..349 +4eh5 pdb Human p38 MAP kinase in complex with NP-F4 and RL87 x-ray 2 A q16539 360 9..349 +4eh6 pdb Human p38 MAP kinase in complex with NP-F5 and RL87 x-ray 2.1 A q16539 360 9..349 +4eh7 pdb Human p38 MAP kinase in complex with NP-F6 and RL87 x-ray 2.1 A q16539 360 9..349 +4eh8 pdb Human p38 MAP kinase in complex with NP-F7 and RL87 x-ray 2.2 A q16539 360 9..349 +4eh9 pdb Human p38 MAP kinase in complex with NP-F11 and RL87 x-ray 2.1 A q16539 360 9..349 +4ehe pdb B-Raf Kinase Domain in Complex with an Aminothienopyrimidine-based Inhibitor x-ray 3.3 A;B p15056;p15056 766;766 ; 449..717;449..717 +4ehg pdb B-Raf Kinase Domain in Complex with an Aminopyridimine-based Inhibitor x-ray 3.5 A;B p15056;p15056 766;766 ; 449..717;449..717 +4ehv pdb Human p38 MAP kinase in complex with NP-F10 and RL87 x-ray 1.6 A q16539 360 9..349 +4ehz pdb The Jak1 kinase domain in complex with inhibitor x-ray 2.174 A;B;C;D p23458;p23458;p23458;p23458 1154;1154;1154;1154 ;;; 565..850,873..1146;565..850,873..1146;565..850,873..1146;565..850,873..1146 +4ei4 pdb JAK1 kinase (JH1 domain) in complex with compound 20 x-ray 2.22 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +4ej7 pdb Crystal structure of the aminoglycoside phosphotransferase APH(3')-Ia, ATP-bound x-ray 2.29 A;B;C ;; ;; ;; ;; +4ejn pdb Crystal structure of autoinhibited form of AKT1 in complex with N-(4-(5-(3-acetamidophenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)-3-fluorobenzamide x-ray 2.19 A p31749 480 145..459 +4ek3 pdb Crystal structure of apo CDK2 x-ray 1.34 A p24941 298 1..292 +4ek4 pdb Crystal structure of the cdk2 in complex with aminopyrazole inhibitor x-ray 1.26 A p24941 298 1..292 +4ek5 pdb Crystal structure of the cdk2 in complex with aminopyrazole inhibitor x-ray 1.6 A p24941 298 1..292 +4ek6 pdb Crystal structure of the cdk2 in complex with aminopyrazole inhibitor x-ray 1.52 A p24941 298 1..292 +4ek8 pdb Crystal structure of the cdk2 in complex with thiazolylpyrimidine inhibitor x-ray 1.7 A p24941 298 1..292 +4ekk pdb Akt1 with AMP-PNP x-ray 2.8 A;B p31749;p31749 480;480 ; 145..459;145..459 +4ekl pdb Akt1 with GDC0068 x-ray 2 A p31749 480 145..459 +4el9 pdb Structure of N-terminal kinase domain of RSK2 with afzelin x-ray 1.55 A p18654 740 66..390,402..717 +4enx pdb Crystal Structure of Pim-1 Kinase in complex with inhibitor (2E,5Z)-2-(2-chlorophenylimino)-5-(4-hydroxy-3-nitrobenzylidene)thiazolidin-4-one x-ray 2.8 A p11309 313 36..296 +4eny pdb Crystal Structure of Pim-1 kinase in complex with (2E,5Z)-2-(2-chlorophenylimino)-5-(4-hydroxy-3-methoxybenzylidene)thiazolidin-4-one x-ray 2.801 A p11309 313 36..296 +4eoi pdb Thr 160 phosphorylated CDK2 K89D, Q131E - human cyclin A3 complex with the inhibitor RO3306 x-ray 2 A;C p24941;p24941 298;298 ; 1..292;1..292 +4eoj pdb Thr 160 phosphorylated CDK2 H84S, Q85M, K89D - human cyclin A3 complex with ATP x-ray 1.65 A;C p24941;p24941 298;298 ; 1..292;1..292 +4eok pdb Thr 160 phosphorylated CDK2 H84S, Q85M, K89D - human cyclin A3 complex with the inhibitor NU6102 x-ray 2.57 A;C p24941;p24941 298;298 ; 1..292;1..292 +4eol pdb Thr 160 phosphorylated CDK2 H84S, Q85M, K89D - human cyclin A3 complex with the inhibitor RO3306 x-ray 2.4 A;C p24941;p24941 298;298 ; 1..292;1..292 +4eom pdb Thr 160 phosphorylated CDK2 H84S, Q85M, Q131E - human cyclin A3 complex with ATP x-ray 2.1 A;C p24941;p24941 298;298 ; 1..292;1..292 +4eon pdb Thr 160 phosphorylated CDK2 H84S, Q85M, Q131E - human cyclin A3 complex with the inhibitor RO3306 x-ray 2.4 A;C p24941;p24941 298;298 ; 1..292;1..292 +4eoo pdb Thr 160 phosphorylated CDK2 Q131E - human cyclin A3 complex with ATP x-ray 2.1 A;C p24941;p24941 298;298 ; 1..292;1..292 +4eop pdb Thr 160 phosphorylated CDK2 Q131E - human cyclin A3 complex with the inhibitor RO3306 x-ray 1.99 A;C p24941;p24941 298;298 ; 1..292;1..292 +4eoq pdb Thr 160 phosphorylated CDK2 WT - human cyclin A3 complex with ATP x-ray 2.15 A;C p24941;p24941 298;298 ; 1..292;1..292 +4eor pdb Thr 160 phosphorylated CDK2 WT - human cyclin A3 complex with the inhibitor NU6102 x-ray 2.2 A;C p24941;p24941 298;298 ; 1..292;1..292 +4eos pdb Thr 160 phosphorylated CDK2 WT - human cyclin A3 complex with the inhibitor RO3306 x-ray 2.57 A;C p24941;p24941 298;298 ; 1..292;1..292 +4eqc pdb Crystal structure of PAK1 kinase domain in complex with FRAX597 inhibitor x-ray 2.01 A q13153 545 261..522 +4eqm pdb Structural analysis of Staphylococcus aureus serine/threonine kinase PknB x-ray 3 A;B;C;D;E;F a0a0h3jme9;a0a0h3jme9;a0a0h3jme9;a0a0h3jme9;a0a0h3jme9;a0a0h3jme9 664;664;664;664;664;664 ;;;;; 6..304;6..304;6..304;6..304;6..304;6..304 +4equ pdb Human STK-10 (LOK) kinase domain in DFG-out conformation with inhibitor DSA-7 x-ray 2 A;B o94804;o94804 968;968 ; 31..302;31..302 +4erk pdb THE COMPLEX STRUCTURE OF THE MAP KINASE ERK2/OLOMOUCINE x-ray 2.2 A p63086 358 17..320 +4erw pdb CDK2 in complex with staurosporine x-ray 2 A p24941 298 1..292 +4eut pdb Structure of BX-795 Complexed with Unphosphorylated Human TBK1 Kinase-ULD Domain x-ray 2.6 A;B q9uhd2;q9uhd2 729;729 ; 9..297;9..297 +4euu pdb Structure of BX-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on Ser172 x-ray 1.8 A;B q9uhd2;q9uhd2 729;729 ; 9..297;9..297 +4ewh pdb Co-crystal structure of ACK1 with inhibitor x-ray 2.5 A;B q07912;q07912 1038;1038 ; 120..398;120..398 +4ewq pdb Human p38 alpha MAPK in complex with a pyridazine based inhibitor x-ray 2.1 A q16539 360 9..349 +4eyj pdb MAPK13 Complex with inhibitor x-ray 2.102 A o15264 365 19..314 +4eym pdb MAPK13 complex with inhibitor x-ray 2.353 A o15264 365 19..314 +4ez3 pdb CDK2 in complex with NSC 134199 x-ray 2 A p24941 298 1..292 +4ez5 pdb CDK6 (monomeric) in complex with inhibitor x-ray 2.7 A q00534 326 9..303 +4ez7 pdb CDK2 in complex with staurosporine and 2 molecules of 8-anilino-1-naphthalene sulfonic acid x-ray 2.49 A p24941 298 1..292 +4ezj pdb Potent and Selective Inhibitors of PI3K-delta: Obtaining Isoform Selectivity from the Affinity Pocket and Tryptophan Shelf x-ray 2.67 A p48736 1102 728..1089 +4ezk pdb Potent and Selective Inhibitors of PI3K-delta: Obtaining Isoform Selectivity from the Affinity Pocket and Tryptophan Shelf x-ray 2.803 A p48736 1102 728..1089 +4ezl pdb Potent and Selective Inhibitors of PI3K-delta: Obtaining Isoform Selectivity from the Affinity Pocket and Tryptophan Shelf x-ray 2.94 A p48736 1102 728..1089 +4f08 pdb Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2 x-ray 2.82 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +4f09 pdb Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2 x-ray 2.4 A o60674 1132 522..814,842..1119 +4f0f pdb Crystal Structure of the Roco4 Kinase Domain bound to AppCp from D. discoideum x-ray 1.8 A q6xhb2 1726 1019..1315 +4f0g pdb Crystal Structure of the Roco4 Kinase Domain from D. discoideum x-ray 2 A q6xhb2 1726 1019..1315 +4f0i pdb Crystal structure of apo TrkA x-ray 2.302 A;B p04629;p04629 796;796 ; 494..779;494..779 +4f1m pdb Crystal Structure of the G1179S Roco4 Kinase Domain bound to AppCp from D. discoideum. x-ray 2.04 A q6xhb2 1726 1019..1315 +4f1o pdb Crystal Structure of the L1180T mutant Roco4 Kinase Domain from D. discoideum bound to AppCp x-ray 2.3 A q6xhb2 1726 1019..1315 +4f1s pdb Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine-sulfonamide inhibitor x-ray 3 A p48736 1102 728..1089 +4f1t pdb Crystal Structure of the Roco4 Kinase Domain from D. discoideum bound to the ROCK Inhibitor H1152 x-ray 2.3 A q6xhb2 1726 1019..1315 +4f4p pdb SYK in COMPLEX WITH LIGAND LASW836 x-ray 2.37 A p43405 635 375..627 +4f63 pdb Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 1 x-ray 2.55 A;B p11362;p11362 822;822 ; 468..754;468..754 +4f64 pdb Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 6 x-ray 2.05 A;B p11362;p11362 822;822 ; 468..754;468..754 +4f65 pdb Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 8 x-ray 2.26 A;B p11362;p11362 822;822 ; 468..754;468..754 +4f6s pdb Crystal structure of human CDK8/CYCC in complex with compound 7 (1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea) x-ray 2.6 A p49336 464 25..341 +4f6u pdb Crystal structure of human CDK8/CYCC in complex with compound 5 (1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea) x-ray 2.1 A p49336 464 25..341 +4f6w pdb Crystal structure of human CDK8/CYCC in complex with compound 1 (N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]piperazine-1-carboxamide) x-ray 2.39 A p49336 464 25..341 +4f70 pdb Crystal structure of human CDK8/CYCC in complex with compound 4 (1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea) x-ray 3 A p49336 464 25..341 +4f7j pdb Crystal structure of human CDK8/CYCC in complex with compound 3 (1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(2-hydroxyethyl)urea) x-ray 2.6 A p49336 464 25..341 +4f7l pdb Crystal structure of human CDK8/CYCC in complex with compound 2 (tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate) x-ray 2.9 A p49336 464 25..341 +4f7n pdb Crystal structure of human CDK8/CYCC in complex with compound 11 (1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(5-hydroxypentyl)urea) x-ray 2.65 A p49336 464 25..341 +4f7s pdb Crystal structure of human CDK8/CYCC in the DMG-in conformation x-ray 2.2 A p49336 464 25..341 +4f99 pdb Human CDC7 kinase in complex with DBF4 and nucleotide x-ray 2.33 A o00311 574 46..572 +4f9a pdb Human CDC7 kinase in complex with DBF4 and nucleotide x-ray 2.17 A;C o00311;o00311 574;574 ; 46..572;46..572 +4f9b pdb Human CDC7 kinase in complex with DBF4 and PHA767491 x-ray 2.5 A;C o00311;o00311 574;574 ; 46..572;46..572 +4f9c pdb Human CDC7 kinase in complex with DBF4 and XL413 x-ray 2.08 A o00311 574 46..572 +4f9w pdb Human P38alpha MAPK in Complex with a Novel and Selective Small Molecule Inhibitor x-ray 2 A q16539 360 9..349 +4f9y pdb Human P38 alpha MAPK In Complex With a Novel and Selective Small Molecule Inhibitor x-ray 1.85 A q16539 360 9..349 +4fa2 pdb Human P38 alpha Mitogen-Activated Kinase In Complex With SB239063 x-ray 2 A q16539 360 9..349 +4fa6 pdb Design and Synthesis of a Novel Pyrrolidinyl Pyrido Pyrimidinone Derivative as a Potent Inhibitor of PI3Ka and mTOR x-ray 2.7 A p48736 1102 728..1089 +4fad pdb Design and Synthesis of a Novel Pyrrolidinyl Pyrido Pyrimidinone Derivative as a Potent Inhibitor of PI3Ka and mTOR x-ray 2.7 A p48736 1102 728..1089 +4fbx pdb Complex structure of human protein kinase CK2 catalytic subunit crystallized in the presence of a bisubstrate inhibitor x-ray 2.33 A +4fc0 pdb Crystal Structure of Human Kinase Domain of B-raf with a DFG-out Inhibitor x-ray 2.95 A;B p15056;p15056 766;766 ; 449..717;449..717 +4feq pdb Inhibitor bound structure of the kinase domain of the murine receptor tyrosine kinase TYRO3 (Sky) x-ray 2.2 A p55144 880 499..796 +4feu pdb Crystal structure of the aminoglycoside phosphotransferase APH(3')-Ia, with substrate kanamycin and small molecule inhibitor anthrapyrazolone SP600125 x-ray 2.37 A;B;C;D;E;F ;;;;; ;;;;; ;;;;; ;;;;; +4fev pdb Crystal structure of the aminoglycoside phosphotransferase APH(3')-Ia, with substrate kanamycin and small molecule inhibitor pyrazolopyrimidine PP1 x-ray 1.89 A;B;C;D;E;F ;;;;; ;;;;; ;;;;; ;;;;; +4few pdb Crystal structure of the aminoglycoside phosphotransferase APH(3')-Ia, with substrate kanamycin and small molecule inhibitor pyrazolopyrimidine PP2 x-ray 1.98 A;B;C;D;E;F ;;;;; ;;;;; ;;;;; ;;;;; +4fex pdb Crystal structure of the aminoglycoside phosphotransferase APH(3')-Ia, with substrate kanamycin and small molecule inhibitor tyrphostin AG1478 x-ray 2.71 A;B;C;D;E ;;;; ;;;; ;;;; ;;;; +4ff8 pdb Inhibitor bound structure of the kinase domain of the murine receptor tyrosine kinase TYRO3 (Sky) x-ray 2.4 A p55144 880 499..796 +4fg7 pdb Crystal structure of human calcium/calmodulin-dependent protein kinase I 1-293 in complex with ATP x-ray 2.7 A q14012 370 12..291 +4fg8 pdb Crystal structure of human calcium/calmodulin-dependent protein kinase I 1-315 in complex with ATP x-ray 2.2 A;B q14012;q14012 370;370 ; 12..291;12..291 +4fg9 pdb Crystal structure of human calcium/calmodulin-dependent protein kinase I 1-320 in complex with ATP x-ray 2.4 A;B q14012;q14012 370;370 ; 12..291;12..291 +4fgb pdb Crystal structure of human calcium/calmodulin-dependent protein kinase I apo form x-ray 2.6 A q14012 370 12..291 +4fhj pdb Crystal Structure of PI3K-gamma in Complex with Imidazopyridine 2 x-ray 2.6 A p48736 1102 728..1089 +4fhk pdb Crystal Structure of PI3K-gamma in Complex with Imidazopyridazine 19e x-ray 3 A p48736 1102 728..1089 +4fi1 pdb Crystal structure of scCK2 alpha in complex with ATP x-ray 2.09 A p15790 372 16..367 +4fic pdb Kinase domain of cSrc in complex with a hinge region-binding fragment x-ray 2.5 A;B p00523;p00523 533;533 ; 256..526;256..526 +4fie pdb Full-length human PAK4 x-ray 3.11 A;B o96013;o96013 591;591 ; 323..578;323..578 +4fif pdb Catalytic domain of human PAK4 with RPKPLVDP peptide x-ray 2.6 A;B o96013;o96013 591;591 ; 323..578;323..578 +4fig pdb Catalytic domain of human PAK4 x-ray 3.01 A;B o96013;o96013 591;591 ; 323..578;323..578 +4fih pdb Catalytic domain of human PAK4 with QKFTGLPRQW peptide x-ray 1.97 A o96013 591 323..578 +4fii pdb Catalytic domain of human PAK4 with RPKPLVDP peptide x-ray 2 A o96013 591 323..578 +4fij pdb Catalytic domain of human PAK4 x-ray 2.3 A o96013 591 323..578 +4fjy pdb Crystal structure of PI3K-gamma in complex with quinoline-indoline inhibitor 24f x-ray 2.9 A p48736 1102 728..1089 +4fjz pdb Crystal structure of PI3K-gamma in complex with pyrrolo-pyridine inhibitor 63 x-ray 3 A p48736 1102 728..1089 +4fk3 pdb B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX3203 x-ray 2.65 A;B p15056;p15056 766;766 ; 449..717;449..717 +4fk6 pdb JAK1 kinase (JH1 domain) in complex with compound 72 x-ray 2.2 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +4fkg pdb Crystal structure of the cdk2 in complex with aminopyrazole inhibitor x-ray 1.51 A p24941 298 1..292 +4fki pdb Crystal Structure of the Cdk2 in Complex with Aminopyrazole Inhibitor x-ray 1.6 A p24941 298 1..292 +4fkj pdb Crystal structure of the cdk2 in complex with aminopyrazole inhibitor x-ray 1.63 A p24941 298 1..292 +4fkl pdb Crystal structure of the cdk2 in complex with thiazolylpyrimidine inhibitor x-ray 1.26 A p24941 298 1..292 +4fko pdb Crystal structure of the cdk2 in complex with thiazolylpyrimidine inhibitor x-ray 1.55 A p24941 298 1..292 +4fkp pdb Crystal structure of the cdk2 in complex with oxindole inhibitor x-ray 1.6 A p24941 298 1..292 +4fkq pdb Crystal structure of the cdk2 in complex with oxindole inhibitor x-ray 1.75 A p24941 298 1..292 +4fkr pdb Crystal structure of the cdk2 in complex with oxindole inhibitor x-ray 1.9 A p24941 298 1..292 +4fks pdb Crystal structure of the cdk2 in complex with oxindole inhibitor x-ray 1.55 A p24941 298 1..292 +4fkt pdb Crystal structure of the cdk2 in complex with oxindole inhibitor x-ray 1.6 A p24941 298 1..292 +4fku pdb Crystal structure of the cdk2 in complex with oxindole inhibitor x-ray 1.47 A p24941 298 1..292 +4fkv pdb Crystal structure of the cdk2 in complex with oxindole inhibitor x-ray 1.7 A p24941 298 1..292 +4fkw pdb Crystal structure of the cdk2 in complex with oxindole inhibitor x-ray 1.8 A p24941 298 1..292 +4fl1 pdb Structural and Biophysical Characterization of the Syk Activation Switch x-ray 1.79 A p43405 635 375..627 +4fl2 pdb Structural and Biophysical Characterization of the Syk Activation Switch x-ray 2.19 A p43405 635 375..627 +4fl3 pdb Structural and Biophysical Characterization of the Syk Activation Switch x-ray 1.9 A p43405 635 375..627 +4flh pdb Crystal structure of human PI3K-gamma in complex with AMG511 x-ray 2.6 A p48736 1102 728..1089 +4fmq pdb Crystal structure of human ERK2 complexed with a MAPK docking peptide x-ray 2.098 A +4fnw pdb Crystal structure of the apo F1174L anaplastic lymphoma kinase catalytic domain x-ray 1.75 A q9um73 1620 1089..1381 +4fnx pdb Crystal structure of the apo R1275Q anaplastic lymphoma kinase catalytic domain x-ray 1.7 A q9um73 1620 1089..1381 +4fny pdb Crystal structure of the R1275Q anaplastic lymphoma kinase catalytic domain in complex with a benzoxazole inhibitor x-ray 2.45 A q9um73 1620 1089..1381 +4fnz pdb Crystal structure of human anaplastic lymphoma kinase in complex with piperidine-carboxamide inhibitor 2 x-ray 2.6 A q9um73 1620 1089..1381 +4fob pdb Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 1 x-ray 1.9 A q9um73 1620 1089..1381 +4foc pdb Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 2 x-ray 1.7 A q9um73 1620 1089..1381 +4fod pdb Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 36 x-ray 2 A q9um73 1620 1089..1381 +4fr4 pdb Crystal structure of human serine/threonine-protein kinase 32A (YANK1) x-ray 2.29 A;B;C;D;E;F q8wu08;q8wu08;q8wu08;q8wu08;q8wu08;q8wu08 396;396;396;396;396;396 ;;;;; 20..325;20..325;20..325;20..325;20..325;20..325 +4fsm pdb Crystal Structure of the CHK1 x-ray 2.3 A o14757 476 6..317 +4fsn pdb Crystal Structure of the CHK1 x-ray 2.1 A o14757 476 6..317 +4fsq pdb Crystal Structure of the CHK1 x-ray 2.4 A o14757 476 6..317 +4fsr pdb Crystal Structure of the CHK1 x-ray 2.5 A o14757 476 6..317 +4fst pdb Crystal Structure of the CHK1 x-ray 1.9 A o14757 476 6..317 +4fsu pdb Crystal Structure of the CHK1 x-ray 2.1 A o14757 476 6..317 +4fsw pdb Crystal Structure of the CHK1 x-ray 2.3 A o14757 476 6..317 +4fsy pdb Crystal Structure of the CHK1 x-ray 2.3 A o14757 476 6..317 +4fsz pdb Crystal Structure of the CHK1 x-ray 2.3 A o14757 476 6..317 +4ft0 pdb Crystal Structure of the CHK1 x-ray 2.3 A o14757 476 6..317 +4ft3 pdb Crystal Structure of the CHK1 x-ray 2.5 A o14757 476 6..317 +4ft5 pdb Crystal Structure of the CHK1 x-ray 2.4 A o14757 476 6..317 +4ft7 pdb Crystal Structure of the CHK1 x-ray 2.2 A o14757 476 6..317 +4ft9 pdb Crystal Structure of the CHK1 x-ray 2.2 A o14757 476 6..317 +4fta pdb Crystal Structure of the CHK1 x-ray 2.4 A o14757 476 6..317 +4ftc pdb Crystal Structure of the CHK1 x-ray 2 A o14757 476 6..317 +4fti pdb Crystal Structure of the CHK1 x-ray 2.2 A o14757 476 6..317 +4ftj pdb Crystal Structure of the CHK1 x-ray 2.2 A o14757 476 6..317 +4ftk pdb Crystal Structure of the CHK1 x-ray 2.3 A o14757 476 6..317 +4ftl pdb Crystal Structure of the CHK1 x-ray 2.5 A o14757 476 6..317 +4ftm pdb Crystal Structure of the CHK1 x-ray 1.9 A o14757 476 6..317 +4ftn pdb Crystal Structure of the CHK1 x-ray 2.02 A o14757 476 6..317 +4fto pdb Crystal Structure of the CHK1 x-ray 2.1 A o14757 476 6..317 +4ftq pdb Crystal Structure of the CHK1 x-ray 2 A o14757 476 6..317 +4ftr pdb Crystal Structure of the CHK1 x-ray 2.25 A o14757 476 6..317 +4ftt pdb Crystal Structure of the CHK1 x-ray 2.3 A o14757 476 6..317 +4ftu pdb Crystal Structure of the CHK1 x-ray 2.1 A o14757 476 6..317 +4ful pdb PI3 Kinase Gamma bound to a pyrmidine inhibitor x-ray 2.47 A p48736 1102 728..1089 +4fux pdb Crystal Structure of the ERK2 complexed with E75 x-ray 2.2 A p28482 360 19..322 +4fuy pdb Crystal Structure of the ERK2 complexed with EK2 x-ray 2 A p28482 360 19..322 +4fv0 pdb Crystal Structure of the ERK2 complexed with EK3 x-ray 2.1 A p28482 360 19..322 +4fv1 pdb Crystal Structure of the ERK2 complexed with EK4 x-ray 1.99 A p28482 360 19..322 +4fv2 pdb Crystal Structure of the ERK2 complexed with EK5 x-ray 2 A p28482 360 19..322 +4fv3 pdb Crystal Structure of the ERK2 complexed with EK6 x-ray 2.2 A p28482 360 19..322 +4fv4 pdb Crystal Structure of the ERK2 complexed with EK7 x-ray 2.5 A p28482 360 19..322 +4fv5 pdb Crystal Structure of the ERK2 complexed with EK9 x-ray 2.4 A p28482 360 19..322 +4fv6 pdb Crystal Structure of the ERK2 complexed with E57 x-ray 2.5 A p28482 360 19..322 +4fv7 pdb Crystal Structure of the ERK2 complexed with E94 x-ray 1.9 A p28482 360 19..322 +4fv8 pdb Crystal Structure of the ERK2 complexed with E63 x-ray 2 A p28482 360 19..322 +4fv9 pdb Crystal Structure of the ERK2 complexed with E71 x-ray 2.11 A p28482 360 19..322 +4fvp pdb Crystal structure of the Jak2 pseudokinase domain (apo form) x-ray 2.01 A o60674 1132 522..814,842..1119 +4fvq pdb Crystal structure of the Jak2 pseudokinase domain (Mg-ATP-bound form) x-ray 1.75 A o60674 1132 522..814,842..1119 +4fvr pdb Crystal structure of the Jak2 pseudokinase domain mutant V617F (Mg-ATP-bound form) x-ray 2 A o60674 1132 522..814,842..1119 +4fx3 pdb Crystal Structure of the CDK2/Cyclin A complex with oxindole inhibitor x-ray 2.75 A;C p24941;p24941 298;298 ; 1..292;1..292 +4fyn pdb Crystal structure of spleen tyrosine kinase complexed with 3-(8-{4-[Ethyl-(2-hydroxy-ethyl)-amino]-phenylamino}-imidazo[1,2-a]pyrazin-5-yl)-phenol x-ray 2.318 A p43405 635 375..627 +4fyo pdb Crystal structure of spleen tyrosine kinase complexed with N-{(S)-1-[7-(3,4-Dimethoxy-phenylamino)-thiazolo[5,4-d]pyrimidin-5-yl]-pyrrolidin-3-yl}-terephthalamic acid x-ray 1.4 A p43405 635 375..627 +4fz6 pdb Crystal structure of spleen tyrosine kinase complexed with [6-((S)-2-Methyl-pyrrolidin-1-yl)-pyridin-2-yl]-(6-phenyl-imidazo[1,2-b]pyridazin-8-yl)-amine x-ray 1.85 A p43405 635 375..627 +4fz7 pdb Crystal structure of spleen tyrosine kinase complexed with 6-((1R,2S)-2-Amino-cyclohexylamino)-4-(6-ethyl-pyridin-2-ylamino)-pyridazine-3-carboxylic acid amide x-ray 1.75 A p43405 635 375..627 +4fza pdb Crystal structure of MST4-MO25 complex x-ray 3.15 B q9p289 416 24..320 +4fzd pdb Crystal structure of MST4-MO25 complex with WSF motif x-ray 3.25 B q9p289 416 24..320 +4fzf pdb Crystal structure of MST4-MO25 complex with DKI x-ray 3.64 B q9p289 416 24..320 +4g11 pdb X-ray structure of PI3K-gamma bound to a 4-(morpholin-4-yl)- (6-oxo-1,6-dihydropyrimidin-2-yl)amide inhibitor x-ray 3.4 A p48736 1102 728..1089 +4g16 pdb Crystal structure of ck1g3 with 2-[(4-{[3-(TRIFLUOROMETHYL)PYRIDIN2-YL]OXY}PHENYL)AMINO]-1H-BENZIMIDAZOLE-6-CARBONITRILE x-ray 2.3 A q9y6m4 447 39..325 +4g17 pdb Crystal structure of ck1g3 with 2-[(4-TERT-BUTYLPHENYL)AMINO]-1H-BENZIMIDAZOLE-6-CARBONITRILE x-ray 2.1 A q9y6m4 447 39..325 +4g1w pdb Crystal structure of JNK1 in complex with JIP1 peptide and 7-Fluoro-3-[4-(2-hydroxy-ethanesulfonyl)-benzyl]-4-oxo-1-phenyl-1,4-dihydro-quinoline-2-carboxylic acid methyl ester x-ray 2.45 A p45983 427 12..357 +4g2f pdb Human EphA3 kinase domain in complex with compound 7 x-ray 1.699 A p29320 983 614..915 +4g31 pdb Crystal Structure of GSK6414 Bound to PERK (R587-R1092, delete A660-T867) at 2.28 A Resolution x-ray 2.28 A q9nzj5 1116 587..1090 +4g34 pdb Crystal Structure of GSK6924 Bound to PERK (R587-R1092, delete A660-T867) at 2.70 A Resolution x-ray 2.7 A q9nzj5 1116 587..1090 +4g3c pdb Crystal structure of apo murine Nf-kappaB inducing kinase (NIK) x-ray 2.15 A;B q9wul6;q9wul6 942;942 ; 407..656;407..656 +4g3d pdb Crystal structure of human NF-kappaB inducing kinase (NIK) x-ray 2.9 A;B;D;E q99558;q99558;q99558;q99558 947;947;947;947 ;;; 405..654;405..654;405..654;405..654 +4g3e pdb Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to a 6-alkynylindoline (cmp1) x-ray 2.5 A;B q9wul6;q9wul6 942;942 ; 407..656;407..656 +4g3f pdb Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to a 2-(aminothiazoly)phenol (cmp2) x-ray 1.642 A q9wul6 942 407..656 +4g3g pdb Crystal structure of murine NF-kappaB inducing kinase (NIK) V408L bound to a 2-(aminothiazolyl)phenol (cmp3) x-ray 2.5 A q9wul6 942 407..656 +4g5j pdb Crystal structure of EGFR kinase in complex with BIBW2992 x-ray 2.8 A p00533 1210 708..1003 +4g5p pdb Crystal structure of EGFR kinase T790M in complex with BIBW2992 x-ray 3.17 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +4g6l pdb Crystal structure of human CDK8/CYCC in the DMG-in conformation x-ray 2.7 A p49336 464 25..341 +4g6n pdb Crystal Structure of the ERK2 x-ray 2 A p28482 360 19..322 +4g6o pdb Crystal Structure of the ERK2 x-ray 2.2 A p28482 360 19..322 +4g9c pdb Human B-Raf Kinase Domain bound to a Type II Pyrazolopyridine Inhibitor x-ray 3.5 A;B p15056;p15056 766;766 ; 449..717;449..717 +4g9r pdb B-Raf V600E Kinase Domain Bound to a Type II Dihydroquinazoline Inhibitor x-ray 3.2 A;B p15056;p15056 766;766 ; 449..717;449..717 +4gb9 pdb Potent and Highly Selective Benzimidazole Inhibitors of PI3K-delta x-ray 2.438 A p48736 1102 728..1089 +4gcj pdb CDK2 in complex with inhibitor RC-3-89 x-ray 1.42 A p24941 298 1..292 +4geo pdb P38a MAP kinase DEF-pocket penta mutant (M194A, L195A, H228A, I229A, Y258A) x-ray 1.66 A q16539 360 9..349 +4gfg pdb Crystal structure of spleen tyrosine kinase complexed with r9021 x-ray 2.35 A p43405 635 375..627 +4gfm pdb JAK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE x-ray 2.3 A o60674 1132 522..814,842..1119 +4gfo pdb TYK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE x-ray 2.3 A p29597 1187 576..879,887..1166 +4gg5 pdb Crystal structure of CMET in complex with novel inhibitor x-ray 2.423 A p08581 1390 1079..1341 +4gg7 pdb Crystal structure of cMET in complex with novel inhibitor x-ray 2.27 A p08581 1390 1079..1341 +4gh2 pdb Crystal Structure of the CHK1 x-ray 2.03 A o14757 476 6..317 +4gih pdb Tyk2 (JH1) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE x-ray 2 A p29597 1187 576..879,887..1166 +4gii pdb Tyk2 (JH1) in complex with 2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide x-ray 2.31 A p29597 1187 576..879,887..1166 +4gj2 pdb Tyk2 (JH1) in complex with 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide x-ray 2.4 A p29597 1187 576..879,887..1166 +4gj3 pdb Tyk2 (JH1) in complex with 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide x-ray 2.5 A p29597 1187 576..879,887..1166 +4gk2 pdb Human EphA3 Kinase domain in complex with ligand 66 x-ray 2.195 A p29320 983 614..915 +4gk3 pdb Human EphA3 Kinase domain in complex with ligand 87 x-ray 1.898 A p29320 983 614..915 +4gk4 pdb Human EphA3 Kinase domain in complex with ligand 90 x-ray 2.1 A p29320 983 614..915 +4gkh pdb Crystal structure of the aminoglycoside phosphotransferase APH(3')-Ia, with substrate kanamycin and small molecule inhibitor 1-NA-PP1 x-ray 1.863 A;B;C;D;E;F;G;H;I;J;K;L ;;;;;;;;;;; ;;;;;;;;;;; ;;;;;;;;;;; ;;;;;;;;;;; +4gki pdb Crystal structure of the aminoglycoside phosphotransferase APH(3')-Ia, with substrate kanamycin and small molecule inhibitor 1-NM-PP1 x-ray 1.88 A;B;C;D;E;F;G;H;I;J;K;L ;;;;;;;;;;; ;;;;;;;;;;; ;;;;;;;;;;; ;;;;;;;;;;; +4gl9 pdb Crystal structure of inhibitory protein SOCS3 in complex with JAK2 kinase domain and fragment of GP130 intracellular domain x-ray 3.9 A;B;C;D q62120;q62120;q62120;q62120 1132;1132;1132;1132 ;;; 523..814,842..1119;523..814,842..1119;523..814,842..1119;523..814,842..1119 +4gmy pdb JAK2 kinase (JH1 domain) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE x-ray 2.403 A o60674 1132 522..814,842..1119 +4grb pdb Casein kinase 2 (CK2) bound to inhibitor x-ray 2.15 A p68400 391 5..328 +4gs6 pdb Irreversible Inhibition of TAK1 Kinase by 5Z-7-Oxozeaenol x-ray 2.2 A q15750 504 +4gsb pdb Monoclinic crystal form of the apo-ERK2 x-ray 1.8 A p63086 358 17..320 +4gt3 pdb ATP-bound form of the ERK2 kinase x-ray 1.68 A p63086 358 17..320 +4gt4 pdb Structure of unliganded, inactive Ror2 kinase domain x-ray 2.406 A;B q01974;q01974 943;943 ; 443..745;443..745 +4gt5 pdb Crystal structure of the inactive TrkA kinase domain x-ray 2.398 A p04629 796 494..779 +4gu6 pdb FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-{3-[(5-Cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-ylamino)- methyl]-pyridin-2-yl}-N-methyl-methanesulfonamide x-ray 1.95 A;B q05397;q05397 1052;1052 ; 409..693;409..693 +4gu9 pdb Focal adhesion kinase catalytic domain in complex with (2-Fluoro-phenyl)-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine x-ray 2.4 A;B q05397;q05397 1052;1052 ; 409..693;409..693 +4gub pdb Casein Kinase II bound to Inhibitor x-ray 2.2 A p68400 391 5..328 +4gue pdb Structure of N-terminal kinase domain of RSK2 with flavonoid glycoside quercitrin x-ray 1.8 A p18654 740 66..390,402..717 +4gv1 pdb PKB alpha in complex with AZD5363 x-ray 1.49 A p31749 480 145..459 +4gva pdb ADP-bound form of the ERK2 kinase x-ray 1.83 A p63086 358 17..320 +4gvj pdb Tyk2 (JH1) in complex with adenosine di-phosphate x-ray 2.03 A p29597 1187 576..879,887..1166 +4gw8 pdb Human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and Leucettine L41 x-ray 2 A +4gyg pdb Crystal structure of the Rio2 kinase from Chaetomium thermophilum x-ray 2.482 A g0s5r3 373 73..261 +4gyi pdb Crystal structure of the Rio2 kinase-ADP/Mg2+-phosphoaspartate complex from Chaetomium thermophilum x-ray 2.2 A g0s5r3 373 73..261 +4h05 pdb Crystal structure of aminoglycoside-3'-phosphotransferase of type VIII x-ray 2.15 A;B q9f9m5;q9f9m5 267;267 ; 5..267;5..267 +4h1j pdb Crystal structure of PYK2 with the pyrazole 13a x-ray 2 A q14289 1009 417..694 +4h1m pdb Crystal structure of PYK2 with the indole 10c x-ray 1.99 A q14289 1009 417..694 +4h36 pdb Crystal Structure of JNK3 in Complex with ATF2 Peptide x-ray 3 A p53779 464 52..396 +4h39 pdb Crystal Structure of JNK3 in Complex with JIP1 Peptide x-ray 1.992 A p53779 464 52..396 +4h3b pdb Crystal Structure of JNK3 in Complex with SAB Peptide x-ray 2.08 A;C p53779;p53779 464;464 ; 52..396;52..396 +4h3p pdb Crystal structure of human ERK2 complexed with a MAPK docking peptide x-ray 2.3 A;D p28482;p28482 360;360 ; 19..322;19..322 +4h3q pdb Crystal structure of human ERK2 complexed with a MAPK docking peptide x-ray 2.2 A p28482 360 19..322 +4h58 pdb BRAF in complex with compound 3 x-ray 3.1 A;B;C p15056;p15056;p15056 766;766;766 ;; 449..717;449..717;449..717 +4hct pdb Crystal structure of ITK in complex with compound 52 x-ray 1.48 A q08881 620 352..613 +4hcu pdb Crystal structure of ITK in complext with compound 40 x-ray 1.43 A q08881 620 352..613 +4hcv pdb Crystal structure of ITK in complex with compound 53 x-ray 1.48 A q08881 620 352..613 +4hge pdb JAK2 kinase (JH1 domain) in complex with compound 8 x-ray 2.3 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +4hgl pdb Crystal structure of ck1g3 with compound 1 x-ray 2.4 A q9y6m4 447 39..325 +4hgs pdb Crystal structure of ck1gs with compound 13 x-ray 2.4 A q9y6m4 447 39..325 +4hgt pdb Crystal structure of ck1d with compound 13 x-ray 1.8 A;B p48730;p48730 415;415 ; 5..290;5..290 +4hjo pdb Crystal structure of the inactive EGFR tyrosine kinase domain with erlotinib x-ray 2.75 A p00533 1210 708..1003 +4hle pdb Compound 21 (1-alkyl-substituted 1,2,4-triazoles) x-ray 2.78 A p48736 1102 728..1089 +4hnf pdb Crystal structure of ck1d in complex with pf4800567 x-ray 2.07 A;B p48730;p48730 415;415 ; 5..290;5..290 +4hni pdb crystal structure of ck1e in complex with PF4800567 x-ray 2.74 A;B p49674;p49674 416;416 ; 5..290;5..290 +4hok pdb crystal structure of apo ck1e x-ray 2.77 A;C;E;G;I;K;M;O;Q;S;U;W p49674;p49674;p49674;p49674;p49674;p49674;p49674;p49674;p49674;p49674;p49674;p49674 416;416;416;416;416;416;416;416;416;416;416;416 ;;;;;;;;;;; 5..290;5..290;5..290;5..290;5..290;5..290;5..290;5..290;5..290;5..290;5..290;5..290 +4hpt pdb Crystal structure of the catalytic subunit of cAMP-dependent protein kinase displaying complete phosphoryl transfer of AMP-PNP onto a substrate peptide x-ray 2.15 E p05132 351 28..339 +4hpu pdb Crystal structure of the catalytic subunit of cAMP-dependent protein kinase displaying partial phosphoryl transfer of AMP-PNP onto a substrate peptide x-ray 1.55 E p05132 351 28..339 +4hvb pdb Catalytic unit of PI3Kg in complex with PI3K/mTOR dual inhibitor PF-04979064 x-ray 2.35 A p48736 1102 728..1089 +4hvd pdb JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-1,2,2-trimethyl-propyl)-amide x-ray 1.85 A p52333 1124 508..788,820..1097 +4hvg pdb JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-2-hydroxy-1,2-dimethyl-propyl)-amide x-ray 2.75 A p52333 1124 508..788,820..1097 +4hvh pdb JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((R)-2-hydroxy-1,2-dimethyl-propyl x-ray 2.3 A p52333 1124 508..788,820..1097 +4hvi pdb JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((R)-1-methyl-2-oxo-2-piperidin-1-yl-ethyl)-amide x-ray 2.4 A p52333 1124 508..788,820..1097 +4hvs pdb Crystal structure of KIT kinase domain with a small molecule inhibitor, PLX647 x-ray 1.9 A p10721 976 564..923 +4hw7 pdb Crystal structure of FMS kinase domain with a small molecular inhibitor, PLX647-OME x-ray 2.9001 A p07333 972 551..909 +4hyh pdb X-RAY Crystal structure of compound 39 bound to human chk1 kinase domain x-ray 1.7 A o14757 476 6..317 +4hyi pdb X-RAY Crystal structure of compound 40 bound to human chk1 kinase domain x-ray 1.399 A o14757 476 6..317 +4hys pdb Crystal structure of JNK1 in complex with JIP1 peptide and 4-(4-Indazol-1-yl-pyrimidin-2-ylamino)-cyclohexan x-ray 2.415 A p45983 427 12..357 +4hyu pdb Crystal structure of JNK1 in complex with JIP1 peptide and 4-{4-[4-(3-Methanesulfonyl-propoxy)-indazol-1-yl]-pyrimidin-2-ylamino}-cyclohexan x-ray 2.152 A p45983 427 12..357 +4hzr pdb Crystal structure of Ack1 kinase domain x-ray 1.31 A;B q07912;q07912 1038;1038 ; 120..398;120..398 +4hzs pdb Crystal structure of Ack1 kinase domain with C-terminal SH3 domain x-ray 3.23 A;B;C;D q07912;q07912;q07912;q07912 1038;1038;1038;1038 ;;; 120..398;120..398;120..398;120..398 +4i0r pdb Crystal structure of spleen tyrosine kinase complexed with 2-(3,4,5-Trimethoxy-phenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid isopropylamide x-ray 2.1 A p43405 635 375..627 +4i0s pdb Crystal structure of spleen tyrosine kinase complexed with 2-(6-Chloro-1-methyl-1H-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid isopropylamide x-ray 1.98 A p43405 635 375..627 +4i0t pdb Crystal structure of spleen tyrosine kinase complexed with 2-(5,6,7,8-Tetrahydro-imidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid tert-butylamide x-ray 1.7 A p43405 635 375..627 +4i1z pdb Crystal structure of the monomeric (V948R) form of the gefitinib/erlotinib resistant EGFR kinase domain L858R+T790M x-ray 3 A p00533 1210 708..1003 +4i20 pdb Crystal structure of monomeric (V948R) primary oncogenic mutant L858R EGFR kinase domain x-ray 3.34 A p00533 1210 708..1003 +4i21 pdb Crystal structure of L858R + T790M EGFR kinase domain in complex with MIG6 peptide x-ray 3.37 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +4i22 pdb Structure of the monomeric (V948R)gefitinib/erlotinib resistant double mutant (L858R+T790M) EGFR kinase domain co-crystallized with gefitinib x-ray 1.71 A p00533 1210 708..1003 +4i23 pdb Crystal structure of the wild-type EGFR kinase domain in complex with dacomitinib (soaked) x-ray 2.8 A p00533 1210 708..1003 +4i24 pdb Structure of T790M EGFR kinase domain co-crystallized with dacomitinib x-ray 1.8 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +4i3z pdb Structure of pCDK2/CyclinA bound to ADP and 2 Magnesium ions x-ray 2.05 A;C p24941;p24941 298;298 ; 1..292;1..292 +4i41 pdb Crystal Structure of human Ser/Thr kinase Pim1 in complex with mitoxantrone x-ray 2.7 A p11309 313 36..296 +4i4e pdb Structure of Focal Adhesion Kinase catalytic domain in complex with hinge binding pyrazolobenzothiazine compound. x-ray 1.55 A q05397 1052 409..693 +4i4f pdb Structure of Focal Adhesion Kinase catalytic domain in complex with an allosteric binding pyrazolobenzothiazine compound. x-ray 1.75 A q05397 1052 409..693 +4i5c pdb The Jak1 kinase domain in complex with inhibitor x-ray 2.1 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +4i5h pdb Crystal Structure of a Double Mutant Rat Erk2 Complexed With a Type II Quinazoline Inhibitor x-ray 1.9 A p63086 358 17..320 +4i5m pdb Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain x-ray 1.801 A q9nyy3 685 80..359 +4i5p pdb Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain x-ray 1.738 A q9nyy3 685 80..359 +4i6b pdb Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain x-ray 1.8 A q9nyy3 685 80..359 +4i6f pdb Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain x-ray 2.9 A q9nyy3 685 80..359 +4i6h pdb Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce alpha-Synuclein Phosphorylation in Rat Brain x-ray 1.91 A q9nyy3 685 80..359 +4i6q pdb JAK3 kinase domain in complex with 2-Phenoxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-1-cyclopropyl-ethyl)-amide x-ray 1.85 A p52333 1124 508..788,820..1097 +4i92 pdb Structure of the BSK8 kinase domain x-ray 1.6 A q9fhd7 487 38..316 +4i93 pdb Structure of the BSK8 kinase domain (SeMet labeled) x-ray 1.5 A;B q9fhd7;q9fhd7 487;487 ; 38..316;38..316 +4i94 pdb Structure of BSK8 in complex with AMP-PNP x-ray 1.8 A;B q9fhd7;q9fhd7 487;487 ; 38..316;38..316 +4iaa pdb Crystal structure of Ser/Thr kinase Pim1 in complex with thioridazine x-ray 2.85 A p11309 313 36..296 +4iac pdb X-RAY structure of cAMP dependent protein kinase A in complex with HIGH MG2+ concentration, AMP-PCP AND pseudo-substrate peptide SP20 x-ray 2.15 A p05132 351 28..339 +4iad pdb Low temperature X-ray Structure OF cAMP dependent protein kinase A in complex with high Mg2+ concentration, ADP and phosphorylated peptide pSP20 x-ray 1.9 A p05132 351 28..339 +4iaf pdb Room temperature X-ray Structure OF cAMP dependent protein kinase A in complex with high Mg2+ concentration, ADP and phosphorylated peptide pSP20 x-ray 2.2 A p05132 351 28..339 +4iai pdb X-ray Structure of cAMP dependent protein kinase A in complex with high Ca2+ concentration, ADP and phosphorylated peptide pSP20 x-ray 1.55 A p05132 351 28..339 +4iak pdb Low temperature X-ray structure of cAMP dependent protein kinase A in complex with high Sr2+ concentration, ADP and phosphorylated peptide pSP20 x-ray 1.6 A p05132 351 28..339 +4ian pdb Crystal Structure of apo Human PRPF4B kinase domain x-ray 2.44 A;B q13523;q13523 1007;1007 ; 674..1005;674..1005 +4iay pdb Room temperature X-ray Structure of cAMP dependent protein kinase A in complex with high Sr2+ concentration, ADP and phosphorylated peptide pSP20 x-ray 2 A p05132 351 28..339 +4iaz pdb Structure of cAMP dependent protein kinase A in complex with high Ba2+ concentration, ADP and phosphorylated peptide pSP20 x-ray 1.85 A p05132 351 28..339 +4ib0 pdb X-ray Structure of cAMP dependent protein kinase A in complex with high Na+ concentration, ADP and phosphorylated peptide pSP20 x-ray 1.87 A p05132 351 28..339 +4ib1 pdb Structure of cAMP dependent protein kinase A in complex with high K+ concentration, ADP and phosphorylated peptide pSP20 x-ray 1.63 A p05132 351 28..339 +4ib3 pdb Structure of cAMP dependent protein kinase A in complex with ADP, phosphorylated peptide pSP20, and no metal x-ray 2.2 A p05132 351 28..339 +4ib5 pdb Structure of human protein kinase CK2 catalytic subunit in complex with a CK2beta-competitive cyclic peptide x-ray 2.2 A;B;C ;; ;; ;; ;; +4ibm pdb Crystal structure of insulin receptor kinase domain in complex with an inhibitor Irfin-1 x-ray 1.8 A;B p06213;p06213 1382;1382 ; 996..1290;996..1290 +4ic7 pdb Crystal structure of the ERK5 kinase domain in complex with an MKK5 binding fragment x-ray 2.6 A;D q13164;q13164 816;816 ; 48..356;48..356 +4ic8 pdb Crystal structure of the apo ERK5 kinase domain x-ray 2.8 A;B q13164;q13164 816;816 ; 48..356;48..356 +4id7 pdb ACK1 kinase in complex with the inhibitor cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol x-ray 3 A q07912 1038 120..398 +4idt pdb Crystal Structure of NIK with 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine (T28) x-ray 2.4 A;B q99558;q99558 947;947 ; 405..654;405..654 +4idv pdb Crystal Structure of NIK with compound 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol (13V) x-ray 2.9 A;B;C;D q99558;q99558;q99558;q99558 947;947;947;947 ;;; 405..654;405..654;405..654;405..654 +4ie9 pdb Bovine PKA C-alpha in complex with 3-pyridylmethyl-5-methyl-1H-pyrazole-3-carboxylate x-ray 1.92 A p00517 351 32..339 +4ieb pdb Crystal Structure of a Gly128Met mutant of the toxoplasma CDPK, TGME49_101440 x-ray 2.05 A q9bjf5 507 35..330 +4ifc pdb Crystal Structure of ADP-bound Human PRPF4B kinase domain x-ray 2.13 A;B q13523;q13523 1007;1007 ; 674..1005;674..1005 +4ifg pdb Crystal structure of TgCDPK1 with inhibitor bound x-ray 2.11 A q9bjf5 507 35..330 +4ih8 pdb Crystal structure of TgCDPK1 with inhibitor bound x-ray 2.877 A q9bjf5 507 35..330 +4ihp pdb Crystal structure of TgCDPK1 with inhibitor bound x-ray 2.27 A q9bjf5 507 35..330 +4ii5 pdb Structure of PCDK2/CYCLINA bound to ADP and 1 MAGNESIUM ION x-ray 2.15 A;C p24941;p24941 298;298 ; 1..292;1..292 +4iir pdb Crystal Structure of AMPPNP-bound Human PRPF4B kinase domain x-ray 2 A;B q13523;q13523 1007;1007 ; 674..1005;674..1005 +4ij9 pdb Bovine PKA C-alpha in complex with 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone x-ray 2.55 A p00517 351 32..339 +4ijp pdb Crystal Structure of Human PRPF4B kinase domain in complex with 4-{5-[(2-Chloro-pyridin-4-ylmethyl)-carbamoyl]-thiophen-2-yl}-benzo[b]thiophene-2-carboxylic acid amine x-ray 2.25 A;B q13523;q13523 1007;1007 ; 674..1005;674..1005 +4im0 pdb Structure of Tank-Binding Kinase 1 x-ray 2.4001 A q9uhd2 729 9..297 +4im2 pdb Structure of Tank-Binding Kinase 1 x-ray 2.5001 A q9uhd2 729 9..297 +4im3 pdb Structure of Tank-Binding Kinase 1 x-ray 3.342 A q9uhd2 729 9..297 +4imy pdb The AFF4 scaffold binds human P-TEFb adjacent to HIV Tat x-ray 2.94 A;C;E p50750;p50750;p50750 372;372;372 ;; 12..321;12..321;12..321 +4iq6 pdb Gsk-3beta with inhibitor 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine x-ray 3.12 A;B p49841;p49841 420;420 ; 55..377;55..377 +4ith pdb Crystal structure of RIP1 kinase in complex with necrostatin-1 analog x-ray 2.25 A;B q13546;q13546 671;671 ; 6..286;6..286 +4iti pdb Crystal structure of RIP1 kinase in complex with necrostatin-3 analog x-ray 2.86 A;B q13546;q13546 671;671 ; 6..286;6..286 +4itj pdb Crystal structure of RIP1 kinase in complex with necrostatin-4 x-ray 1.8 A;B q13546;q13546 671;671 ; 6..286;6..286 +4iva pdb JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE x-ray 1.5 A o60674 1132 522..814,842..1119 +4ivb pdb JAK1 kinase (JH1 domain) in complex with the inhibitor TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXANECARBONITRILE x-ray 1.9 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +4ivc pdb JAK1 kinase (JH1 domain) in complex with the inhibitor (TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXYL)ACETONITRILE x-ray 2.35 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +4ivd pdb JAK1 kinase (JH1 domain) in complex with compound 34 x-ray 1.93 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +4iw0 pdb Crystal structure and mechanism of activation of TBK1 x-ray 4 A q9uhd2 729 9..297 +4iwd pdb Structure of dually phosphorylated c-MET receptor kinase in complex with an MK-8033 analog x-ray 1.99 A p08581 1390 1079..1341 +4iwo pdb Crystal structure and mechanism of activation of TBK1 x-ray 2.61 A q9uhd2 729 9..297 +4iwp pdb Crystal structure and mechanism of activation of TBK1 x-ray 3.065 A q9uhd2 729 9..297 +4iwq pdb Crystal structure and mechanism of activation of TBK1 x-ray 3 A q9uhd2 729 9..297 +4ix3 pdb Crystal structure of a Stt7 homolog from Micromonas algae x-ray 1.35 A;B c1ebn1;c1ebn1 489;489 ; 176..488;176..488 +4ix4 pdb Crystal structure of a Stt7 homolog from Micromonas algae in complex with ADP x-ray 1.499 A;B c1ebn1;c1ebn1 489;489 ; 176..488;176..488 +4ix5 pdb Crystal structure of a Stt7 homolog from Micromonas algae in complex with AMP-PNP x-ray 1.7 A;B c1ebn1;c1ebn1 489;489 ; 176..488;176..488 +4ix6 pdb Crystal structure of a Stt7 homolog from Micromonas algae soaked with ATP x-ray 1.6 A;B c1ebn1;c1ebn1 489;489 ; 176..488;176..488 +4ixp pdb Crystal structure of Maternal Embryonic Leucine Zipper Kinase (MELK) x-ray 2.749 A q14680 651 8..308 +4iz5 pdb Structure of the complex between ERK2 phosphomimetic mutant and PEA-15 x-ray 3.19 A;B;C;D p28482;p28482;p28482;p28482 360;360;360;360 ;;; 19..322;19..322;19..322;19..322 +4iz7 pdb Structure of Non-Phosphorylated ERK2 bound to the PEA-15 Death Effector Domain x-ray 1.8 A;C p28482;p28482 360;360 ; 19..322;19..322 +4iza pdb Structure of Dually Phosphorylated ERK2 bound to the PEA-15 Death Effector Domain x-ray 1.93 A;C p28482;p28482 360;360 ; 19..322;19..322 +4izy pdb Crystal structure of JNK1 in complex with JIP1 peptide and 4-{4-[4-(4-Methanesulfonyl-piperidin-1-yl)-indol-1-yl]-pyrimidin-2-ylamino}-cyclohexan x-ray 2.3 A p45983 427 12..357 +4j1r pdb Crystal Structure of GSK3b in complex with inhibitor 15R x-ray 2.702 A;B;C;D p49841;p49841;p49841;p49841 420;420;420;420 ;;; 55..377;55..377;55..377;55..377 +4j52 pdb Crystal structure of PLK1 in complex with a pyrimidodiazepinone inhibitor x-ray 2.3 A p53350 603 51..338 +4j53 pdb Crystal structure of PLK1 in complex with TAK-960 x-ray 2.5 A p53350 603 51..338 +4j6i pdb Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform x-ray 2.9 A p48736 1102 728..1089 +4j71 pdb Crystal Structure of GSK3b in complex with inhibitor 1R x-ray 2.31 A;B p49841;p49841 420;420 ; 55..377;55..377 +4j7b pdb Crystal structure of polo-like kinase 1 x-ray 2.3 A;D q6drk7;q6drk7 595;595 ; 35..322;35..322 +4j8m pdb Aurora A in complex with CD532 x-ray 1.853 A o14965 403 120..386 +4j8n pdb Aurora A Kinase Apo x-ray 3.135 A;B;C;D o14965;o14965;o14965;o14965 403;403;403;403 ;;; 120..386;120..386;120..386;120..386 +4j95 pdb Crystal Structure of FGF Receptor 2 (FGFR2) Kinase Domain Harboring the Pathogenic K659N Mutation Responsible for an Unclassified Craniosynostosis Syndrome in Space Group C2. x-ray 2.3767 A;B;C;D p21802;p21802;p21802;p21802 821;821;821;821 ;;; 471..757;471..757;471..757;471..757 +4j96 pdb Crystal Structure of FGF Receptor 2 (FGFR2) Kinase Domain Harboring the Pathogenic Gain-of-Function K659M Mutation Identified in Cervical Cancer. x-ray 2.2972 A;B p21802;p21802 821;821 ; 471..757;471..757 +4j97 pdb Crystal Structure of FGF Receptor 2 (FGFR2) Kinase Domain Harboring the Pathogenic Gain-of-Function K659E Mutation Identified in Endometrial Cancer. x-ray 2.5482 A;B;C;D p21802;p21802;p21802;p21802 821;821;821;821 ;;; 471..757;471..757;471..757;471..757 +4j98 pdb Crystal Structure of FGF Receptor 2 (FGFR2) Kinase Domain Harboring the Gain-of-Function K659Q Mutation. x-ray 2.3067 A;B p21802;p21802 821;821 ; 471..757;471..757 +4j99 pdb Crystal Structure of FGF Receptor 2 (FGFR2) Kinase Domain Harboring the Gain-of-Function K659T Mutation. x-ray 1.8474 A;B;C;D p21802;p21802;p21802;p21802 821;821;821;821 ;;; 471..757;471..757;471..757;471..757 +4jai pdb Crystal Structure of Aurora Kinase A in complex with N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide x-ray 3.2 A o14965 403 120..386 +4jaj pdb Crystal Structure of Aurora Kinase A in complex with BENZO[C][1,8]NAPHTHYRIDIN-6(5H)-ONE x-ray 2.7 A o14965 403 120..386 +4jbo pdb Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules x-ray 2.493 A o14965 403 120..386 +4jbp pdb Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules x-ray 2.45 A o14965 403 120..386 +4jbq pdb Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules x-ray 2.3 A o14965 403 120..386 +4jbv pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1268 x-ray 1.95 A q9bjf5 507 35..330 +4jdh pdb Crystal structure of Serine/threonine-protein kinase PAK 4 in complex with Paktide T peptide substrate x-ray 2 A +4jdi pdb Crystal structure of Serine/threonine-protein kinase PAK 4 in complex with Paktide S peptide substrate x-ray 1.85 A +4jdj pdb Crystal structure of Serine/threonine-protein kinase PAK 4 F461V mutant in complex with Paktide T peptide substrate x-ray 2.3 A +4jdk pdb Crystal structure of Serine/threonine-protein kinase PAK 4 F461V mutant in complex with Paktide S peptide substrate x-ray 2.4 A +4jg6 pdb RSK2 CTD bound to 2-cyano-3-(1H-indazol-5-yl)acrylamide x-ray 2.6 A p51812 740 66..390,402..717 +4jg7 pdb Structure of RSK2 CTD bound to 3-(3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl)-2-cyanoacrylamide x-ray 3.0002 A p51812 740 66..390,402..717 +4jg8 pdb Structure of RSK2 T493M CTD mutant bound to 2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-(3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl)acrylamide x-ray 3.1002 A p51812 740 66..390,402..717 +4ji9 pdb JAK2 kinase (JH1 domain) in complex with TG101209 x-ray 2.4 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +4jia pdb JAK2 kinase (JH1 domain) in complex with compound 9 x-ray 1.85 A o60674 1132 522..814,842..1119 +4jik pdb X-RAY Crystal structure of compound 22a (R)-2-(4-chlorophenyl)-8-(piperidin-3-ylamino)imidazo[1,2-c]pyrimidine-5-carboxamide bound to human chk1 kinase domain x-ray 1.9 A o14757 476 6..317 +4jin pdb X-ray crystal structure of Archaeoglobus fulgidus Rio1 bound to (2E)-N-benzyl-2-cyano-3-(pyridine-4-yl)acrylamide (WP1086) x-ray 2.095 A o28471 258 52..240 +4jjr pdb A P21 crystal form of mammalian casein kinase 1 delta x-ray 2.4078 A;B q9dc28;q9dc28 415;415 ; 5..290;5..290 +4jl9 pdb Crystal structure of mouse TBK1 bound to BX795 x-ray 3.0999 A q9wun2 729 9..297 +4jlc pdb Crystal structure of mouse TBK1 bound to SU6668 x-ray 3 A q9wun2 729 9..297 +4jnw pdb Bacterially expressed Titin Kinase x-ray 2.06 A;B q8wz42;q8wz42 34350;34350 ; 32174..32462;32174..32462 +4joa pdb Crystal Structure of Human Anaplastic Lymphoma Kinase in complex with 7-azaindole based inhibitor x-ray 2.7 A q9um73 1620 1089..1381 +4jps pdb Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective Inhibitors x-ray 2.2 A p42336 1068 699..1060 +4jq7 pdb Crystal structure of EGFR kinase domain in complex with compound 2a x-ray 2.73 A p00533 1210 708..1003 +4jq8 pdb Crystal structure of EGFR kinase domain in complex with compound 4b x-ray 2.83 A p00533 1210 708..1003 +4jqe pdb Crystal structure of scCK2 alpha in complex with AMPPN x-ray 1.77 A p15790 372 16..367 +4jr3 pdb Crystal structure of EGFR kinase domain in complex with compound 3g x-ray 2.7 A p00533 1210 708..1003 +4jr7 pdb Crystal structure of scCK2 alpha in complex with GMPPNP x-ray 1.48 A p15790 372 16..367 +4jrn pdb ROP18 kinase domain in complex with AMP-PNP and sucrose x-ray 2.71 A q2pay2 554 255..535 +4jrv pdb Crystal structure of EGFR kinase domain in complex with compound 4c x-ray 2.8 A p00533 1210 708..1003 +4js8 pdb Crystal structure of TTK kinase domain with an inhibitor: 401348 x-ray 1.94 A p33981 857 516..792 +4jsn pdb structure of mTORdeltaN-mLST8 complex x-ray 3.2 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +4jsp pdb structure of mTORDeltaN-mLST8-ATPgammaS-Mg complex x-ray 3.3 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +4jsv pdb mTOR kinase structure, mechanism and regulation. x-ray 3.5 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +4jsx pdb structure of mTORDeltaN-mLST8-Torin2 complex x-ray 3.5 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +4jt3 pdb Crystal Structure of TTK kinase domain with an inhibitor: 400740 x-ray 2.2 A p33981 857 516..792 +4jt5 pdb mTORdeltaN-mLST8-pp242 complex x-ray 3.45 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +4jt6 pdb structure of mTORDeltaN-mLST8-PI-103 complex x-ray 3.6 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +4jvg pdb B-Raf Kinase in Complex with Birb796 x-ray 3.09 A;B;C;D p15056;p15056;p15056;p15056 766;766;766;766 ;;; 449..717;449..717;449..717;449..717 +4jx3 pdb Crystal structure of Pim1 kinase x-ray 2.5 A p11309 313 36..296 +4jx7 pdb Crystal structure of Pim1 kinase in complex with inhibitor 2-[(trans-4-aminocyclohexyl)amino]-4-{[3-(trifluoromethyl)phenyl]amino}pyrido[4,3-d]pyrimidin-5(6H)-one x-ray 2.4 A +4jxf pdb Crystal Structure of PLK4 Kinase with an inhibitor: 400631 ((1R,2S)-2-{3-[(E)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}ETHENYL]-2H-INDAZOL-6-YL}-5'-METHOXYSPIRO[CYCLOPROPANE-1,3'-INDOL]-2'(1'H)-ONE) x-ray 2.4 A o00444 970 9..266 +4k0y pdb Structure of PIM-1 kinase bound to N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide x-ray 1.954 A p11309 313 36..296 +4k11 pdb The structure of 1NA in complex with Src T338G x-ray 2.3 A p12931 536 259..529 +4k18 pdb Structure of PIM-1 kinase bound to 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide x-ray 2.051 A p11309 313 36..296 +4k1b pdb Structure of PIM-1 kinase bound to N-(5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-((((3R,4R)-3-fluoropiperidin-4-yl)methyl)amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide x-ray 2.082 A p11309 313 36..296 +4k2r pdb Structural basis for activation of ZAP-70 by phosphorylation of the SH2-kinase linker x-ray 3 A p43403 619 343..599 +4k33 pdb Crystal Structure of FGF Receptor 3 (FGFR3) Kinase Domain Harboring the K650E Mutation, a Gain-of-Function Mutation Responsible for Thanatophoric Dysplasia Type II and Spermatocytic Seminoma x-ray 2.3405 A p22607 806 463..748 +4k6z pdb The Jak1 kinase domain in complex with compound 37 x-ray 2.73 A p23458 1154 565..850,873..1146 +4k77 pdb JAK1 kinase (JH1 domain) in complex with compound 6 x-ray 2.4 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +4k8a pdb Fragment-based discovery of Focal Adhesion Kinase Inhibitors x-ray 2.91 A;B q05397;q05397 1052;1052 ; 409..693;409..693 +4k9y pdb FOCAL ADHESION KINASE Catalytic domain in complex with 1-[4-(6-Amino-purin-9-yl)-phenyl]-3-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-urea x-ray 2 A q05397 1052 409..693 +4ka3 pdb Structure of MAP kinase in complex with a docking peptide x-ray 2.707 A p47811 360 9..349 +4kab pdb FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 3-Methyl-1,4-dihydro-pyrazolo[4,5-c]pyrazole x-ray 2.71 A;B q05397;q05397 1052;1052 ; 409..693;409..693 +4kao pdb FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-(4-pyridin-3- yl-phenyl)-urea x-ray 2.39 A;B q05397;q05397 1052;1052 ; 409..693;409..693 +4kb8 pdb CK1d in complex with 1-{4-[3-(4-FLUOROPHENYL)-1-METHYL-1H-PYRAZOL-4-YL]PYRIDIN-2-YL}-N-METHYLMETHANAMINE ligand x-ray 1.95 A;B;C;D p48730;p48730;p48730;p48730 415;415;415;415 ;;; 5..290;5..290;5..290;5..290 +4kba pdb CK1d in complex with 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine inhibitor x-ray 1.98 A;B;C;D p48730;p48730;p48730;p48730 415;415;415;415 ;;; 5..290;5..290;5..290;5..290 +4kbc pdb CK1d in complex with {4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDIN-2-YL}METHANOL inhibitor x-ray 1.98 A;B p48730;p48730 415;415 ; 5..290;5..290 +4kbk pdb CK1d in complex with (3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine inhibitor x-ray 2.1 A;B;C;D p48730;p48730;p48730;p48730 415;415;415;415 ;;; 5..290;5..290;5..290;5..290 +4kd1 pdb CDK2 in complex with Dinaciclib x-ray 1.7 A p24941 298 1..292 +4kik pdb Human IkB kinase beta x-ray 2.83 A;B o14920;o14920 756;756 ; 11..290;11..290 +4kin pdb Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with 5-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-2-THIOPHENECARBOXAMIDE x-ray 1.97 A;B;C;D q16539;q16539;q16539;q16539 360;360;360;360 ;;; 9..349;9..349;9..349;9..349 +4kio pdb Kinase domain mutant of human Itk in complex with a covalently-binding inhibitor x-ray 2.18 A;B;C;D q08881;q08881;q08881;q08881 620;620;620;620 ;;; 352..613;352..613;352..613;352..613 +4kip pdb Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with 2-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-1,3-THIAZOLE-5-CARBOXAMIDE x-ray 2.27 A;B q16539;q16539 360;360 ; 9..349;9..349 +4kiq pdb Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with ETHYL 6-((5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)CARBAMOYL)-1H-INDOLE-1-CARBOXYLATE x-ray 2.5 A;B;C;D q16539;q16539;q16539;q16539 360;360;360;360 ;;; 9..349;9..349;9..349;9..349 +4kke pdb The crystal structure of AMP-bound JNK3 x-ray 2.2 A p53779 464 52..396 +4kkg pdb Crystal structure of apo and AMP-bound JNK3 x-ray 2.4 A p53779 464 52..396 +4kkh pdb The crystal structure of inhibitor-bound JNK3 x-ray 2 A p53779 464 52..396 +4knb pdb C-Met in complex with OSI ligand x-ray 2.4 A;B;C;D p08581;p08581;p08581;p08581 1390;1390;1390;1390 ;;; 1079..1341;1079..1341;1079..1341;1079..1341 +4krc pdb Crystal Structure of Pho85-Pcl10-ATP-gamma-S Complex x-ray 2.597 A p17157 305 4..302 +4krd pdb Crystal Structure of Pho85-Pcl10 Complex x-ray 1.952 A p17157 305 4..302 +4ks7 pdb PAK6 kinase domain in complex with PF-3758309 x-ray 1.4 A q9nqu5 681 412..667 +4ks8 pdb PAK6 kinase domain in complex with sunitinib x-ray 1.95 A q9nqu5 681 412..667 +4ksp pdb Crystal Structure of Human B-raf bound to a DFG-out Inhibitor TAK-632 x-ray 2.93 A;B p15056;p15056 766;766 ; 449..717;449..717 +4ksq pdb Crystal Structure of Human B-raf bound to a DFG-out Inhibitor 5B x-ray 3.3 A;B p15056;p15056 766;766 ; 449..717;449..717 +4kuj pdb Structural and functional characterization of a novel Alpha Kinase from Entamoeba histolytica x-ray 1.99 A;B m3tp73;m3tp73 439;439 ; 27..268;27..268 +4kwp pdb Crystal Structure of Human CK2-alpha in complex with a benzimidazole inhibitor (K164) at 1.25 A resolution x-ray 1.25 A p68400 391 5..328 +4kz0 pdb Structure of PI3K gamma with Imidazopyridine inhibitors x-ray 2.87 A p48736 1102 728..1089 +4kzc pdb Structure of PI3K gamma with Imidazopyridine inhibitors x-ray 3.25 A p48736 1102 728..1089 +4l00 pdb Crystal structure of the apo Jak1 pseudokinase domain x-ray 1.8 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +4l01 pdb Crystal structure of the V658F apo Jak1 pseudokinase domain x-ray 1.9 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +4l1b pdb Crystal Structure of p110alpha complexed with niSH2 of p85alpha x-ray 2.586 A p42336 1068 699..1060 +4l23 pdb Crystal Structure of p110alpha complexed with niSH2 of p85alpha and PI-103 x-ray 2.501 A p42336 1068 699..1060 +4l2y pdb Crystal Structure of p110alpha complexed with niSH2 of p85alpha and compound 9d x-ray 2.8 A p42336 1068 699..1060 +4l3j pdb Crystal structures of human p70S6K1 kinase domain x-ray 2.1 A p23443 525 86..409 +4l3l pdb Crystal structures of human p70S6K1 kinase domain (Zinc anomalous) x-ray 2.1 A p23443 525 86..409 +4l3p pdb Crystal Structure of 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine bound to TAK1-TAB1 x-ray 2.68 A o43318 606 14..292 +4l42 pdb Crystal structures of human p70S6K1-PIF x-ray 2.8 A p23443 525 86..409 +4l43 pdb Crystal structures of human p70S6K1-T389A (form I) x-ray 3 A p23443 525 86..409 +4l44 pdb Crystal structures of human p70S6K1-T389A (form II) x-ray 2.9 A p23443 525 86..409 +4l45 pdb Crystal structures of human p70S6K1-T389E x-ray 2.9 A p23443 525 86..409 +4l46 pdb Crystal structures of human p70S6K1-WT x-ray 3.01 A p23443 525 86..409 +4l52 pdb Crystal Structure of 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethan-1-one bound to TAK1-TAB1 x-ray 2.54 A o43318 606 14..292 +4l53 pdb Crystal Structure of (1R,4R)-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan-1-ol bound to TAK1-TAB1 x-ray 2.55 A o43318 606 14..292 +4l67 pdb Crystal Structure of Catalytic Domain of PAK4 x-ray 2.8 A o96013 591 323..578 +4l68 pdb Structure of the psedudokinase domain of BIR2, an immune regulator of the RLK/Pelle family x-ray 2 A;B q9lsi9;q9lsi9 605;605 ; 284..575;284..575 +4l6q pdb ROCK2 in complex with benzoxaborole x-ray 2.79 A;B o75116;o75116 1388;1388 ; 89..412;89..412 +4l7f pdb Co-crystal Structure of JNK1 and AX13587 x-ray 1.95 A p45983 427 12..357 +4l7s pdb Kinase domain mutant of human Itk in complex with an aminobenzothiazole inhibitor x-ray 2.03 A;B q08881;q08881 620;620 ; 352..613;352..613 +4l8m pdb Human p38 MAP kinase in complex with a Dibenzoxepinone x-ray 2.1 A q16539 360 9..349 +4l9i pdb Bovine G Protein Coupled Receptor Kinase 1 in Complex with Paroxetine x-ray 2.32 A;B p28327;p28327 561;561 ; 187..529;187..529 +4lfi pdb Crystal structure of scCK2 alpha in complex with GMPPNP x-ray 1.85 A;B p15790;p15790 372;372 ; 16..367;16..367 +4lg4 pdb Structural Basis for Autoactivation of Human Mst2 Kinase and Its Regulation by RASSF5 x-ray 2.42 A;B;C;D;E;F q13188;q13188;q13188;q13188;q13188;q13188 491;491;491;491;491;491 ;;;;; 24..287;24..287;24..287;24..287;24..287;24..287 +4lgd pdb Structural Basis for Autoactivation of Human Mst2 Kinase and Its Regulation by RASSF5 x-ray 3.05 A;B;C;D q13188;q13188;q13188;q13188 491;491;491;491 ;;; 24..287;24..287;24..287;24..287 +4lgg pdb Structure of 3MB-PP1 bound to analog-sensitive Src kinase x-ray 2.41 A;B p00523;p00523 533;533 ; 256..526;256..526 +4lgh pdb Crystal structure of 1NM-PP1 bound to analog-sensitive Src kinase x-ray 2.84 A;B p00523;p00523 533;533 ; 256..526;256..526 +4li5 pdb EGFR-K IN COMPLEX WITH N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-phenyl] Prop-2-enamide x-ray 2.64 A p00533 1210 708..1003 +4ll0 pdb EGFR L858R/T790M in complex with PD168393 x-ray 4 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +4ll5 pdb Crystal Structure of Pim-1 in complex with the fluorescent compound SKF86002 x-ray 2 A p11309 313 36..296 +4lm5 pdb Crystal structure of Pim1 in complex with 2-{4-[(3-aminopropyl)amino]quinazolin-2-yl}phenol (resulting from displacement of SKF86002) x-ray 2.25 A p11309 313 36..296 +4lmn pdb Crystal Structure of MEK1 kinase bound to GDC0973 x-ray 2.8 A q02750 393 63..365 +4lmu pdb Crystal structure of Pim1 in complex with the inhibitor Quercetin (resulting from displacement of SKF86002) x-ray 2.38 A p11309 313 36..296 +4loo pdb Structural basis of autoactivation of p38 alpha induced by TAB1 (Monoclinic crystal form) x-ray 1.95 A p47811 360 9..349 +4lop pdb Structural basis of autoactivation of p38 alpha induced by TAB1 (Tetragonal crystal form) x-ray 2.049 A;B;C;D p47811;p47811;p47811;p47811 360;360;360;360 ;;; 9..349;9..349;9..349;9..349 +4loq pdb Structural basis of autoactivation of p38 alpha induced by TAB1 (Tetragonal crystal form with bound sulphate) x-ray 2.319 A;B;C;D p47811;p47811;p47811;p47811 360;360;360;360 ;;; 9..349;9..349;9..349;9..349 +4lqm pdb EGFR L858R in complex with PD168393 x-ray 2.5 A p00533 1210 708..1003 +4lqp pdb Crystal structure of the Cbk1(T743E)-Mob2 kinase-coactivator complex, in crystal form A x-ray 4.5 A p53894 756 334..713 +4lqq pdb Crystal structure of the Cbk1(T743E)-Mob2 kinase-coactivator complex in crystal form B x-ray 3.6 A;D p53894;p53894 756;756 ; 334..713;334..713 +4lqs pdb Crystal structure of the Cbk1-Mob2 kinase-coactivator complex x-ray 3.3 A p53894 756 334..713 +4lrj pdb Bacterial Effector NleH1 Kinase Domain with AMPPNP and Mg2+ x-ray 1.619 A;B q8x831;q8x831 293;293 ; 136..270;136..270 +4lrk pdb Bacterial Effector NleH2 Kinase Domain x-ray 2.274 A;B;C;D q8xal6;q8xal6;q8xal6;q8xal6 303;303;303;303 ;;; ;;; +4lrm pdb EGFR D770_N771insNPG in complex with PD168393 x-ray 3.526 A;B;C;D;E p00533;p00533;p00533;p00533;p00533 1210;1210;1210;1210;1210 ;;;; 708..1003;708..1003;708..1003;708..1003;708..1003 +4lud pdb Crystal Structure of HCK in complex with the fluorescent compound SKF86002 x-ray 2.85 A;B p08631;p08631 526;526 ; 249..518;249..518 +4lue pdb Crystal Structure of HCK in complex with 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (resulting from displacement of SKF86002) x-ray 3.04 A;B p08631;p08631 526;526 ; 249..518;249..518 +4lv5 pdb Murine IRGa6 bound to Toxoplasma ROP5B, a pseudokinase GDI x-ray 1.7 A f2ygr7 549 234..534 +4lv8 pdb Murine IRGa6 bound to Toxoplasma ROP5C, a pseudokinase GDI x-ray 1.72 A i6zqr7 549 233..532 +4lyn pdb Crystal structure of cyclin-dependent kinase 2 (cdk2-wt) complex with (2s)-n-(5-(((5-tert-butyl-1,3-oxazol-2-yl)methyl)sulfanyl)-1,3-thiazol-2-yl)-2-phenylpropanamide x-ray 2 A p24941 298 1..292 +4m0y pdb Crystal structure of ITK in complex with compound 1 [4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide] x-ray 1.7 A q08881 620 352..613 +4m0z pdb Crystal structure of ITK in complex with compound 5 {4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide} x-ray 2 A q08881 620 352..613 +4m12 pdb Crystal structure of ITK in complex with compound 7 [4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide] x-ray 2.15 A q08881 620 352..613 +4m13 pdb Crystal structure of ITK in complex with compound 8 [4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide] x-ray 1.85 A q08881 620 352..613 +4m14 pdb Crystal structure of ITK in complex with compound 9 [4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide] x-ray 1.55 A q08881 620 352..613 +4m15 pdb Crystal structure of ITK in complex with compound 9 [4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide] and ADP x-ray 1.52 A q08881 620 352..613 +4m3q pdb Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1917 x-ray 2.718 A;B q12866;q12866 999;999 ; 578..872;578..872 +4m66 pdb Crystal structure of the mouse RIP3 kinase domain x-ray 2.401 A;B q9qzl0;q9qzl0 486;486 ; 17..285;17..285 +4m67 pdb Crystal structure of the human MLKL kinase-like domain x-ray 1.9 A q8nb16 471 213..466 +4m68 pdb Crystal structure of the mouse MLKL kinase-like domain x-ray 1.696 A q9d2y4 472 197..447 +4m69 pdb Crystal structure of the mouse RIP3-MLKL complex x-ray 2.497 A;B q9qzl0;q9d2y4 486;472 ; 17..285;197..447 +4m7i pdb Crystal Structure of GSK6157 Bound to PERK (R587-R1092, delete A660-T867) at 2.34A Resolution x-ray 2.34 A q9nzj5 1116 587..1090 +4m84 pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1455 x-ray 1.998 A q9bjf5 507 35..330 +4m8t pdb RSK2 T493M C-Terminal Kinase Domain in complex with 3-(3-(1H-pyrazol-4-yl)phenyl)-2-cyanoacrylamide x-ray 3 A p18654 740 66..390,402..717 +4m97 pdb Calcium-Dependent Protein Kinase 1 from Neospora caninum x-ray 2.05 A f0v9w9 506 35..329 +4mao pdb RSK2 T493M C-Terminal Kinase Domain in Complex with RMM58 x-ray 2.6 A p18654 740 66..390,402..717 +4mbi pdb Discovery of Pyrazolo[1,5a]pyrimidine-based Pim1 Inhibitors x-ray 2.3 A p11309 313 36..296 +4mbj pdb Human B-Raf Kinase Domain in Complex with an Imidazopyridine-based Inhibitor x-ray 3.6 A;B p15056;p15056 766;766 ; 449..717;449..717 +4mbl pdb Discovery of Pyrazolo[1,5a]pyrimidine-based Pim1 Inhibitors x-ray 2.6 A p11309 313 36..296 +4mcv pdb Star 12 bound to analog-sensitive Src kinase x-ray 2.73 A;B p00523;p00523 533;533 ; 256..526;256..526 +4md7 pdb Crystal Structure of full-length symmetric CK2 holoenzyme x-ray 3.1 E;F;G;H p68400;p68400;p68400;p68400 391;391;391;391 ;;; 5..328;5..328;5..328;5..328 +4md8 pdb Crystal Structure of full-length symmetric CK2 holoenzyme with mutated alpha subunit (F121E) x-ray 3.3 E;F;G;H p68400;p68400;p68400;p68400 391;391;391;391 ;;; 5..328;5..328;5..328;5..328 +4md9 pdb Crystal Structure of symmetric CK2 holoenzyme with mutated alpha subunit (F121E truncated at aa 336) x-ray 3.5 E;F;G;H;K;L;M;P p68400;p68400;p68400;p68400;p68400;p68400;p68400;p68400 391;391;391;391;391;391;391;391 ;;;;;;; 5..328;5..328;5..328;5..328;5..328;5..328;5..328;5..328 +4mf0 pdb ITK kinase domain in complex with benzothiazole inhibitor compound 12a (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(PYRIDIN-3-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE (12a) x-ray 2.67 A;B q08881;q08881 620;620 ; 352..613;352..613 +4mf1 pdb ITK kinase domain in complex with benzothiazole inhibitor 12b (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(1H-PYRAZOL-4-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE x-ray 2.113 A;B q08881;q08881 620;620 ; 352..613;352..613 +4mh7 pdb Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1896 x-ray 2.51 A;B q12866;q12866 999;999 ; 578..872;578..872 +4mha pdb Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1817 x-ray 2.59 A;B q12866;q12866 999;999 ; 578..872;578..872 +4mk0 pdb Crystal structure of G protein-coupled receptor kinase 2 in complex with a a rationally designed paroxetine derivative x-ray 2.4 A p25098 689 187..532 +4mkc pdb Crystal Structure of Anaplastic Lymphoma Kinase Complexed with LDK378 x-ray 2.01 A q9um73 1620 1089..1381 +4mne pdb Crystal structure of the BRAF:MEK1 complex x-ray 2.8483 A;B;C;D;E;F;G;H q02750;p15056;p15056;q02750;q02750;p15056;p15056;q02750 393;766;766;393;393;766;766;393 ;;;;;;; 63..365;449..717;449..717;63..365;63..365;449..717;449..717;63..365 +4mnf pdb Crystal structure of BRAF-V600E bound to GDC0879 x-ray 2.802 A;B p15056;p15056 766;766 ; 449..717;449..717 +4mq1 pdb The crystal structure of DYRK1a with a bound pyrido[2,3-d]pyrimidine inhibitor x-ray 2.35 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +4mq2 pdb The crystal structure of DYRK1a with a bound pyrido[2,3-d]pyrimidine inhibitor x-ray 2.8 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +4mta pdb Crystal structure of Pim-1 kinase domain in complex with 2-methyl-5-phenylfuran-3-carboxylic acid x-ray 2.2 A p11309 313 36..296 +4mvf pdb Crystal Structure of Plasmodium falciparum CDPK2 complexed with inhibitor staurosporine x-ray 2 A o15865 513 64..342 +4mwh pdb Crystal structure of scCK2 alpha in complex with ATP x-ray 2.09 A p15790 372 16..367 +4mwi pdb Crystal structure of the human MLKL pseudokinase domain x-ray 1.7 A q8nb16 471 213..466 +4mx9 pdb CDPK1 from Neospora caninum in complex with inhibitor UW1294 x-ray 3.1 A f0v9w9 506 35..329 +4mxa pdb CDPK1 from Neospora caninum in complex with inhibitor RM-1-132 x-ray 3 A f0v9w9 506 35..329 +4mxc pdb Crystal structure of CMET in complex with novel inhibitor x-ray 1.632 A p08581 1390 1079..1341 +4mxo pdb human Src kinase bound to kinase inhibitor bosutinib x-ray 2.105 A;B p12931;p12931 536;536 ; 259..529;259..529 +4mxx pdb Human Src A403T mutant bound to kinase inhibitor bosutinib x-ray 2.6 A;B p12931;p12931 536;536 ; 259..529;259..529 +4mxy pdb Src M314L T338M double mutant bound to kinase inhibitor bosutinib x-ray 2.582 A;B p12931;p12931 536;536 ; 259..529;259..529 +4mxz pdb Src M314L T338M double mutant bound to kinase inhibitor bosutinib x-ray 2.582 A;B p12931;p12931 536;536 ; 259..529;259..529 +4myg pdb MAPK13, active form x-ray 2.594 A;B o15264;o15264 365;365 ; 19..314;19..314 +4n0s pdb Complex of ERK2 with caffeic acid x-ray 1.7992 A p28482 360 19..322 +4n4s pdb A Double Mutant Rat Erk2 in Complex With a Pyrazolo[3,4-d]pyrimidine Inhibitor x-ray 2.2 A;B p63086;p63086 358;358 ; 17..320;17..320 +4n57 pdb Crystal structure of aminoglycoside phosphotransferase APH(2'')-IVa ADP complex x-ray 2.35 A;B o68183;o68183 301;301 ; 3..264;3..264 +4n6y pdb Pim1 Complexed with a phenylcarboxamide x-ray 2.6 A p11309 313 36..296 +4n6z pdb Pim1 Complexed with a pyridylcarboxamide x-ray 2.2 A p11309 313 36..296 +4n70 pdb Pim1 Complexed with a pyridylcarboxamide x-ray 2.1 A p11309 313 36..296 +4nct pdb Human DYRK1A in complex with PKC412 x-ray 2.597 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +4neu pdb X-ray structure of Receptor Interacting Protein 1 (RIP1)kinase domain with a 1-aminoisoquinoline inhibitor x-ray 2.57 A;B q13546;q13546 671;671 ; 6..286;6..286 +4nfm pdb Human tau tubulin kinase 1 (TTBK1) x-ray 2.12 A q5tcy1 1321 30..311 +4nfn pdb Human tau tubulin kinase 1 (TTBK1) complexed with 3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol x-ray 1.42 A q5tcy1 1321 30..311 +4nh1 pdb Crystal structure of a heterotetrameric CK2 holoenzyme complex carrying the Andante-mutation in CK2beta and consistent with proposed models of autoinhibition and trans-autophosphorylation x-ray 3.3 A;B p68400;p68400 391;391 ; 5..328;5..328 +4nif pdb Heterodimeric structure of ERK2 and RSK1 x-ray 2.15 A;B;D;E q15418;p28482;q15418;p28482 735;360;735;360 ;;; 60..381,400..719;19..322;60..381,400..719;19..322 +4nj3 pdb Modulating the interaction between CDK2 and Cyclin A with a Quinoline-based inhibitor x-ray 1.848 A p24941 298 1..292 +4njd pdb Structure of p21-activated kinase 4 with a novel inhibitor KY-04031 x-ray 2.5 A o96013 591 323..578 +4nk9 pdb Crystal structure of human fibroblast growth factor receptor 1 kinase domain in complex with pyrazolaminopyrimidine 1 x-ray 2.57 A;B p11362;p11362 822;822 ; 468..754;468..754 +4nka pdb Crystal structure of human fibroblast growth factor receptor 1 kinase domain in complex with pyrazolaminopyrimidine 2 x-ray 2.19 A;B p11362;p11362 822;822 ; 468..754;468..754 +4nks pdb Crystal structure of human fibroblast growth factor receptor 1 kinase domain in complex with pyrazolaminopyrimidine 3 x-ray 2.5 A;B p11362;p11362 822;822 ; 468..754;468..754 +4nl0 pdb Structural and functional characterization of a novel Alpha Kinase in complex with ADP from Entamoeba histolytica x-ray 2.41 A;B m3tp73;m3tp73 439;439 ; 27..268;27..268 +4nm0 pdb Crystal structure of peptide inhibitor-free GSK-3/Axin complex x-ray 2.5 A p49841 420 55..377 +4nm3 pdb Crystal structure of GSK-3/Axin complex bound to phosphorylated N-terminal auto-inhibitory pS9 peptide x-ray 2.1 A p49841 420 55..377 +4nm5 pdb Crystal structure of GSK-3/Axin complex bound to phosphorylated Wnt receptor LRP6 c-motif x-ray 2.3 A p49841 420 55..377 +4nm7 pdb Crystal structure of GSK-3/Axin complex bound to phosphorylated Wnt receptor LRP6 e-motif x-ray 2.3 A p49841 420 55..377 +4nst pdb Crystal structure of human Cdk12/Cyclin K in complex with ADP-aluminum fluoride x-ray 2.2 A;C q9nyv4;q9nyv4 1490;1490 ; 721..1024;721..1024 +4nt4 pdb Crystal structure of the kinase domain of Gilgamesh isoform I from Drosophila melanogaster x-ray 2.86 A q86nk8 474 58..351 +4nts pdb Apo structure of the catalytic subunit of cAMP-dependent protein kinase x-ray 2.9 A;B p05132;p05132 351;351 ; 28..339;28..339 +4ntt pdb Structure of the catalytic subunit of cAMP-dependent protein kinase bound to ADP and one magnesium ion x-ray 3.5 A;B p05132;p05132 351;351 ; 28..339;28..339 +4nu1 pdb Crystal structure of a transition state mimic of the GSK-3/Axin complex bound to phosphorylated N-terminal auto-inhibitory pS9 peptide x-ray 2.5 A q9wv60 420 55..377 +4nus pdb Rsk2 N-terminal kinase in complex with LJH685 x-ray 2.39 A p51812 740 66..390,402..717 +4nw5 pdb Rsk2 N-terminal kinase in complex with 2-amino-7-substituted benzoxazole compound 8 x-ray 1.94 A p51812 740 66..390,402..717 +4nw6 pdb Rsk2 N-terminal kinase in complex with 2-amino-7-substituted benzoxazole compound 27 x-ray 1.74 A p51812 740 66..390,402..717 +4nwm pdb Crystal structure of Bruton agammaglobulinemia tyrosine kinase complexed with BMS-809959 aka 4-tert-butyl-n-[2-me thyl-3-(6-{[4-(morpholine-4-carbonyl)phenyl]amino}-9h- purin-2-yl)phenyl]benzamide x-ray 2.03 A;B q06187;q06187 659;659 ; 382..648;382..648 +4nzw pdb Crystal Structure of STK25-MO25 Complex x-ray 3.583 B o00506 426 20..329 +4o0r pdb Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors x-ray 2.4 A;B q13153;q13153 545;545 ; 261..522;261..522 +4o0s pdb Crystal structures of human kinase Aurora A x-ray 2.5 A o14965 403 120..386 +4o0t pdb Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors x-ray 2.6 A;B q13153;q13153 545;545 ; 261..522;261..522 +4o0u pdb Crystal structures of human kinase Aurora A x-ray 2.6 A o14965 403 120..386 +4o0v pdb Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors x-ray 2.8 A o96013 591 323..578 +4o0w pdb Crystal structures of human kinase Aurora A x-ray 2.6 A o14965 403 120..386 +4o0x pdb Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors x-ray 2.483 A o96013 591 323..578 +4o0y pdb Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors x-ray 2.2 A o96013 591 323..578 +4o1o pdb Crystal Structure of RNase L in complex with 2-5A x-ray 3.27 A;B;C;D a5h025;a5h025;a5h025;a5h025 743;743;743;743 ;;; 368..584;368..584;368..584;368..584 +4o1p pdb Crystal Structure of RNase L in complex with 2-5A and AMP-PNP x-ray 2.5 A;B;C;D a5h025;a5h025;a5h025;a5h025 743;743;743;743 ;;; 368..584;368..584;368..584;368..584 +4o21 pdb Product complex of metal-free PKAc, ATP-gamma-S and SP20. x-ray 1.95 A p05132 351 28..339 +4o22 pdb Binary complex of metal-free PKAc with SP20. x-ray 1.7 A p05132 351 28..339 +4o27 pdb Crystal structure of MST3-MO25 complex with WIF motif x-ray 3.185 B q9y6e0 443 36..320 +4o2p pdb Kinase domain of cSrc in complex with a substituted pyrazolopyrimidine x-ray 2.1 A;B p00523;p00523 533;533 ; 256..526;256..526 +4o2z pdb Crystal Structure of MPK3 from Leishmania donovani, LdBPK_100540 in the presence of NVP-BBT594 x-ray 2.71 A a0a3s7wr45 388 27..328 +4o38 pdb Crystal structure of the human cyclin G associated kinase (GAK) x-ray 2.097 A;B o14976;o14976 1311;1311 ; 39..322;39..322 +4o6e pdb Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine Inhibitors of Erk2 x-ray 1.95 A p28482 360 19..322 +4o6l pdb Crystal Structure of TTK kinase domain with an inhibitor: 401498 (N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide) x-ray 2.38 A;B p33981;p33981 857;857 ; 516..792;516..792 +4o7o pdb Crystal structure of Mycobacterium tuberculosis maltose kinase MaK x-ray 2.4006 A;B o07177;o07177 455;455 ; 141..418;141..418 +4o7p pdb Crystal structure of Mycobacterium tuberculosis maltose kinase MaK complexed with maltose x-ray 2.9 A;B o07177;o07177 455;455 ; 141..418;141..418 +4o91 pdb Crystal Structure of type II inhibitor NG25 bound to TAK1-TAB1 x-ray 2.393 A o43318 606 14..292 +4o96 pdb 2.60 Angstrom resolution crystal structure of a protein kinase domain of type III effector NleH2 (ECs1814) from Escherichia coli O157:H7 str. Sakai x-ray 2.6 A;B;C;D q8xal6;q8xal6;q8xal6;q8xal6 303;303;303;303 ;;; ;;; +4oau pdb Complete human RNase L in complex with biological activators. x-ray 2.6 C q05823 741 370..590 +4oav pdb Complete human RNase L in complex with 2-5A (5'-ppp heptamer), AMPPCP and RNA substrate. x-ray 2.1 B;D q05823;q05823 741;741 ; 370..590;370..590 +4obo pdb MAP4K4 in complex with inhibitor (compound 22), 6-(3-CHLOROPHENYL)QUINAZOLIN-4-AMINE x-ray 2.1 A;B o95819;o95819 1239;1239 ; 24..290;24..290 +4obp pdb MAP4K4 in complex with inhibitor (compound 29), 6-(2-FLUOROPYRIDIN-4-YL)PYRIDO[3,2-D]PYRIMIDIN-4-AMINE x-ray 2.27 A;B o95819;o95819 1239;1239 ; 24..290;24..290 +4obq pdb MAP4K4 in complex with inhibitor (compound 31), N-[3-(4-AMINOQUINAZOLIN-6-YL)-5-FLUOROPHENYL]-2-(PYRROLIDIN-1-YL)ACETAMIDE x-ray 2.19 A;B o95819;o95819 1239;1239 ; 24..290;24..290 +4ocj pdb N-acetylhexosamine 1-phosphate kinase in complex with GlcNAc x-ray 1.571 A e8mf12 359 4..341 +4ock pdb N-acetylhexosamine 1-phosphate kinase in complex with GlcNAc and AMPPNP x-ray 1.72 A e8mf12 359 4..341 +4oco pdb N-acetylhexosamine 1-phosphate kinase in complex with GlcNAc-1-phosphate x-ray 2.16 A e8mf12 359 4..341 +4ocp pdb N-acetylhexosamine 1-phosphate kinase in complex with GlcNAc-1-phosphate and ADP x-ray 1.938 A e8mf12 359 4..341 +4ocq pdb N-acetylhexosamine 1-phosphate kinase in complex with GalNAc x-ray 1.878 A e8mf12 359 4..341 +4ocu pdb N-acetylhexosamine 1-phosphate kinase_ATCC15697 in complex with GlcNAc x-ray 1.904 A b7gn78 359 4..339 +4ocv pdb N-acetylhexosamine 1-phosphate kinase_ATCC15697 in complex with GlcNAc and AMPPNP x-ray 1.472 A b7gn78 359 4..339 +4ogr pdb crystal structure of P-TEFb complex with AFF4 and Tat x-ray 3 A;E;I p50750;p50750;p50750 372;372;372 ;; 12..321;12..321;12..321 +4oh4 pdb Crystal structure of BRI1 in complex with BKI1 x-ray 2.25 A;B o22476;o22476 1196;1196 ; 865..1155;865..1155 +4oli pdb The pseudokinase/kinase protein from JAK-family member TYK2 x-ray 2.8 A p29597 1187 576..879,887..1166 +4ona pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1517 x-ray 2.4 A q9bjf5 507 35..330 +4or5 pdb Crystal structure of HIV-1 Tat complexed with human P-TEFb and AFF4 x-ray 2.9 A;F p50750;p50750 372;372 ; 12..321;12..321 +4ork pdb Crystal Structure of the Phosphotransferase Domain of the Bifunctional Aminoglycoside Resistance Enzyme AAC(6')-Ie-APH(2'')-Ia x-ray 2.3 A;B;C;D p0a0c1;p0a0c1;p0a0c1;p0a0c1 479;479;479;479 ;;; 192..432;192..432;192..432;192..432 +4ot5 pdb Crystal structure of BTK kinase domain complexed with 4-tert-Butyl-N-(3-{8-[4-(4-methyl-piperazine-1-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide x-ray 1.55 A q06187 659 382..648 +4ot6 pdb Crystal structure of BTK kinase domain complexed with 4-Methanesulfonyl-N-(3-{8-[4-(morpholine-4-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide x-ray 2.05 A q06187 659 382..648 +4otd pdb Crystal Structure of PRK1 Catalytic Domain x-ray 2 A q16512 942 612..923 +4otf pdb Crystal structure of the kinase domain of Bruton's Tyrosine kinase with GDC0834 x-ray 1.95 A q06187 659 382..648 +4otg pdb Crystal Structure of PRK1 Catalytic Domain in Complex with Lestaurtinib x-ray 2.6 A q16512 942 612..923 +4oth pdb Crystal Structure of PRK1 Catalytic Domain in Complex with Ro-31-8220 x-ray 1.8 A q16512 942 612..923 +4oti pdb Crystal Structure of PRK1 Catalytic Domain in Complex with Tofacitinib x-ray 1.93 A q16512 942 612..923 +4otp pdb Crystal structure of the catalytic domain of the human RioK1 atypical protein kinase in complex with ADP/Mg2+ x-ray 2.7 A q9brs2 568 181..368 +4otq pdb Crystal structure of BTK kinase domain complexed with 1-[5-[3-(7-tert-butyl-4-oxo-quinazolin-3-yl)-2-methyl-phenyl]-1-methyl-2-oxo-3-pyridyl]-3-methyl-urea x-ray 1.55 A q06187 659 382..648 +4otr pdb Crystal structure of BTK kinase domain complexed with 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridyl]amino]-1-methyl-6-oxo-3-pyridyl]-2-(hydroxymethyl)phenyl]-8-fluoro-isoquinolin-1-one x-ray 1.95 A q06187 659 382..648 +4ouc pdb Structure of human haspin in complex with histone H3 substrate x-ray 1.9 A q8tf76 798 474..698 +4ovu pdb Crystal Structure of p110alpha in complex with niSH2 of p85alpha x-ray 2.96 A p42336 1068 699..1060 +4ovv pdb Crystal Structure of PI3Kalpha in complex with diC4-PIP2 x-ray 3.5 A p42336 1068 699..1060 +4ow8 pdb Crystal structure of kinase domain of PknA from Mtb x-ray 2.03 A p9wi83 431 11..274 +4oys pdb CRYSTAL STRUCTURE OF VPS34 IN COMPLEX WITH SAR405. x-ray 2.9 A q8neb9 887 538..883 +4p2k pdb Structure of Ephrin type-A receptor 2 x-ray 1.499 A p29317 976 605..909 +4p4c pdb Human EphA3 Kinase domain in complex with quinoxaline derivatives x-ray 1.599 A p29320 983 614..915 +4p5q pdb Human EphA3 Kinase domain in complex with quinoxaline derivatives x-ray 1.35 A p29320 983 614..915 +4p5z pdb Human EphA3 Kinase domain in complex with quinoxaline derivatives x-ray 2.002 A p29320 983 614..915 +4p7e pdb Triazolopyridine compounds as selective JAK1 inhibitors: from hit identification to GLPG0634 x-ray 2.4 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +4p90 pdb Crystal structure of the kinase domain of human PAK1 in complex with compound 15 x-ray 2.49 A;B q13153;q13153 545;545 ; 261..522;261..522 +4pdo pdb Structure of Ephrin type-A receptor 2 x-ray 2.104 A;B p29317;p29317 976;976 ; 605..909;605..909 +4pdp pdb Crystal structure of Rad53 kinase domain and SCD2 x-ray 2.591 A;B p22216;p22216 821;821 ; 190..467;190..467 +4pds pdb Crystal structure of Rad53 kinase domain and SCD2 in complex with AMPPNP x-ray 2.9 A;B p22216;p22216 821;821 ; 190..467;190..467 +4pdy pdb Crystal structure of aminoglycoside phosphotransferase from Alicyclobacillus acidocaldarius subsp. acidocaldarius DSM 446 x-ray 1.35 A c8ws74 351 41..316 +4ped pdb Mitochondrial ADCK3 employs an atypical protein kinase-like fold to enable coenzyme Q biosynthes x-ray 1.64 A q8ni60 647 315..522 +4pf4 pdb 1.1A X-RAY STRUCTURE OF THE APO CATALYTIC DOMAIN OF DEATH-ASSOCIATED PROTEIN KINASE 1, aa 1-277 x-ray 1.13 A p53355 1430 6..291 +4ph4 pdb The crystal structure of Human VPS34 in complex with PIK-III x-ray 2.8 B q8neb9 887 538..883 +4pl3 pdb Crystal structure of murine IRE1 in complex with MKC9989 inhibitor x-ray 2.9 A;B q9eqy0;q9eqy0 977;977 ; 571..850;571..850 +4pl4 pdb Crystal structure of murine IRE1 in complex with OICR464 inhibitor x-ray 3 A;B;C;D q9eqy0;q9eqy0;q9eqy0;q9eqy0 977;977;977;977 ;;; 571..850;571..850;571..850;571..850 +4pl5 pdb Crystal structure of murine IRE1 in complex with OICR573 inhibitor x-ray 3.4 A;B;C;D q9eqy0;q9eqy0;q9eqy0;q9eqy0 977;977;977;977 ;;; 571..850;571..850;571..850;571..850 +4pmm pdb The structure of TrkA kinase bound to the inhibitor N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}acetamide x-ray 2 A p04629 796 494..779 +4pmp pdb The structure of TrkA kinase bound to the inhibitor 1-cyclopropyl-1-[3-(1,3-thiazol-2-yl)benzyl]-3-[4-(trifluoromethoxy)phenyl]urea x-ray 1.8 A p04629 796 494..779 +4pms pdb The structure of TrkA kinase bound to the inhibitor 4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid x-ray 2.8 A p04629 796 494..779 +4pmt pdb The structure of TrkA kinase bound to the inhibitor N~4~-(4-morpholin-4-ylphenyl)-N~6~-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine x-ray 2.1 A p04629 796 494..779 +4pni pdb Bovine G protein-coupled receptor kinase 1 in complex with GSK2163632A x-ray 1.85 A p28327 561 187..529 +4pnk pdb G protein-coupled receptor kinase 2 in complex with GSK180736A x-ray 2.56 A p25098 689 187..532 +4pp7 pdb Highly Potent and Selective 3-N-methylquinazoline-4(3H)-one Based Inhibitors of B-RafV600E Kinase x-ray 3.4 A;B p15056;p15056 766;766 ; 449..717;449..717 +4pp9 pdb ITK kinase domain with compound 1 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-2H-INDAZOLE-3-CARBOXAMIDE) x-ray 2.58 A;B q08881;q08881 620;620 ; 352..613;352..613 +4ppa pdb ITK kinase domain with compound 11 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE) x-ray 2.67 A;B q08881;q08881 620;620 ; 352..613;352..613 +4ppb pdb ITK kinase domain with compound 28 (N-{1-[(1S)-3-(DIMETHYLAMINO)-1-PHENYLPROPYL]-1H-PYRAZOL-4-YL}-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE) x-ray 2.82 A;B q08881;q08881 620;620 ; 352..613;352..613 +4ppc pdb ITK kinase domain with compound 27 (N-{1-[(1R)-3-(DIMETHYLAMINO)-1-PHENYLPROPYL]-1H-PYRAZOL-4-YL}-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE) x-ray 2.95 A;B q08881;q08881 620;620 ; 352..613;352..613 +4pqn pdb ITK kinase domain with compound GNE-9822 x-ray 1.71 A q08881 620 352..613 +4prj pdb Aurora A kinase domain with compound 2 (N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide) x-ray 2.8 A o14965 403 120..386 +4ps3 pdb Structure of PI3K gamma in complex with 1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea x-ray 2.9 A p48736 1102 728..1089 +4ps7 pdb Structure of PI3K gamma in complex with N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide x-ray 2.69 A p48736 1102 728..1089 +4ps8 pdb Structure of PI3K gamma in complex with N-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide x-ray 2.99 A p48736 1102 728..1089 +4ptc pdb Structure of a carboxamide compound (3) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-OXO-4H-1LAMBDA~4~,3-THIAZOLE-5-CARBOXAMIDE) to GSK3b x-ray 2.711 A;B p49841;p49841 420;420 ; 55..377;55..377 +4pte pdb Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) to GSK3b x-ray 2.033 A;B p49841;p49841 420;420 ; 55..377;55..377 +4ptg pdb Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b x-ray 2.361 A;B p49841;p49841 420;420 ; 55..377;55..377 +4puz pdb Crystal structure of spleen tyrosine kinase (Syk) in complex with GS-9973 x-ray 2.085 A;B p43405;p43405 635;635 ; 375..627;375..627 +4pv0 pdb Crystal structure of spleen tyrosine kinase (Syk) in complex with an imidazopyrazine inhibitor x-ray 2 A p43405 635 375..627 +4pwn pdb Crystal structure of Active WNK1 kinase x-ray 1.84 A q9h4a3 2382 226..769 +4px6 pdb SYK catalytic domain in complex with a potent pyridopyrimidinone inhibitor x-ray 1.6 A p43405 635 375..627 +4py1 pdb Crystal structure of Tyk2 in complex with compound 15, 6-((2,5-dimethoxyphenyl)thio)-3-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine x-ray 2.16 A p29597 1187 576..879,887..1166 +4q2a pdb WNK1: A chloride sensor via autophosphorylation x-ray 3.5 A q9jih7 2126 226..480 +4q5e pdb Shigella Effector Kinase OspG bound to E2-Ub UbcH7-Ub Conjugate x-ray 1.869 A q3yth2 196 29..161 +4q5h pdb Shigella Effector Kinase OspG bound to AMPPNP and E2-Ub UbcH7-Ub Conjugate x-ray 1.999 A q3yth2 196 29..161 +4q5j pdb Crystal structure of SeMet derivative BRI1 in complex with BKI1 x-ray 2.772 A;B o22476;o22476 1196;1196 ; 865..1155;865..1155 +4q9s pdb Crystal Structure of human Focal Adhesion Kinase (Fak) bound to Compound1 (3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-C][1,4]BENZOXAZIN-2(1H)-ONE) x-ray 2.07 A q05397 1052 409..693 +4q9z pdb Human Protein Kinase C Theta in Complex with Compound35 ((1R)-9-(AZETIDIN-3-YLAMINO)-1,8-DIMETHYL-3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-C][1,4]BENZOXAZIN-2(1H)-ONE) x-ray 2.6 A;B q04759;q04759 706;706 ; 377..683;377..683 +4qd6 pdb ITK kinase domain in complex with inhibitor compound x-ray 2.45 A;B q08881;q08881 620;620 ; 352..613;352..613 +4qfg pdb Structure of AMPK in complex with STAUROSPORINE inhibitor and in the absence of a synthetic activator x-ray 3.46 A p54645 559 24..308 +4qfr pdb Structure of AMPK in complex with Cl-A769662 activator and STAUROSPORINE inhibitor x-ray 3.34 A p54645 559 24..308 +4qfs pdb Structure of AMPK in complex with Br2-A769662core activator and STAUROSPORINE inhibitor x-ray 3.55 A p54645 559 24..308 +4qml pdb MST3 in complex with AMP-PNP x-ray 1.882 A q9y6e0 443 36..320 +4qmm pdb MST3 IN COMPLEX WITH AT-9283, 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM x-ray 1.852 A q9y6e0 443 36..320 +4qmn pdb MST3 in complex with BOSUTINIB x-ray 2.091 A q9y6e0 443 36..320 +4qmo pdb MST3 IN COMPLEX WITH Imidazolo-oxindole PKR inhibitor C16 x-ray 1.898 A q9y6e0 443 36..320 +4qmp pdb MST3 IN COMPLEX WITH CDK1/2 INHIBITOR III, 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE x-ray 2 A q9y6e0 443 36..320 +4qmq pdb MST3 in complex with CP-673451 x-ray 1.769 A q9y6e0 443 36..320 +4qms pdb MST3 in complex with DASATINIB x-ray 1.883 A q9y6e0 443 36..320 +4qmt pdb MST3 in complex with HESPERADIN x-ray 1.5 A q9y6e0 443 36..320 +4qmu pdb MST3 IN COMPLEX WITH JNJ-7706621, 4-({5-AMINO-1-[(2,6-DIFLUOROPHENYL)CARBONYL]-1H-1,2,4-TRIAZOL-3-YL}AMINO)BENZENESULFONAMIDE x-ray 1.546 A q9y6e0 443 36..320 +4qmv pdb MST3 IN COMPLEX WITH PF-03814735, N-{2-[(1S,4R)-6-{[4-(CYCLOBUTYLAMINO)-5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]AMINO}-1,2,3,4-TETRAHYDRO-1,4-EPIMINONAPHTHALEN-9-YL]-2-OXOETHYL}ACETAMIDE x-ray 2.4 A q9y6e0 443 36..320 +4qmw pdb MST3 IN COMPLEX WITH PP-121, 1-CYCLOPENTYL-3-(1H-PYRROLO[2,3-B]PYRIDIN-5-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE x-ray 1.6 A q9y6e0 443 36..320 +4qmx pdb MST3 in complex with SARACATINIB x-ray 1.882 A q9y6e0 443 36..320 +4qmy pdb MST3 IN COMPLEX WITH STAUROSPORINE x-ray 1.883 A q9y6e0 443 36..320 +4qmz pdb MST3 IN COMPLEX WITH SUNITINIB x-ray 1.88 A q9y6e0 443 36..320 +4qna pdb MST3 IN COMPLEX WITH 2-(4,6-Diamino-1,3,5-triazin-2-yl)phenol x-ray 1.849 A q9y6e0 443 36..320 +4qny pdb Crystal structure of MapK from Leishmania donovani, LDBPK_331470 x-ray 2.257 A;B a0a3q8itz9;a0a3q8itz9 408;408 ; 15..315;15..315 +4qo9 pdb MST3 IN COMPLEX WITH Danusertib x-ray 2.2 A;B q9y6e0;q9y6e0 443;443 ; 36..320;36..320 +4qox pdb Crystal Structure of CDPK4 from Plasmodium Falciparum, PF3D7_0717500 x-ray 2.748 A q8ibs5 528 52..346 +4qp1 pdb Crystal structure of ERK2 in complex with N-cyclohexyl-9H-purin-6-amine x-ray 2.7 A;B p28482;p28482 360;360 ; 19..322;19..322 +4qp2 pdb Crystal Structure of ERKs in complex with 5-chlorobenzo[d]oxazol-2-amine x-ray 2.23 A;B p28482;p28482 360;360 ; 19..322;19..322 +4qp3 pdb Crystal Structure of ERK2 in complex with (S)-2-((9H-purin-6-yl)amino)-3-phenylpropan-1-ol x-ray 2.599 A;B p28482;p28482 360;360 ; 19..322;19..322 +4qp4 pdb Crystal Structure of ERK2 in complex with N-cyclohexyl-9H-purin-6-amine x-ray 2.2 A;B p28482;p28482 360;360 ; 19..322;19..322 +4qp6 pdb Crystal Structure of ERK2 in complex with 5H-pyrrolo[2,3-b]pyrazine x-ray 3.1 A;B p28482;p28482 360;360 ; 19..322;19..322 +4qp7 pdb Crystal Structure of ERK2 in complex with 2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine x-ray 2.249 A;B p28482;p28482 360;360 ; 19..322;19..322 +4qp8 pdb Crystal Structure of ERK2 in complex with 2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine x-ray 2.446 A;B p28482;p28482 360;360 ; 19..322;19..322 +4qp9 pdb Crystal Structure of ERK2 in complex with 7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine x-ray 2.001 A p28482 360 19..322 +4qpa pdb Crystal Structure of ERK2 in complex with 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine x-ray 2.85 A;B p28482;p28482 360;360 ; 19..322;19..322 +4qpm pdb Structure of Bub1 kinase domain x-ray 2.202 A;B o43683;o43683 1085;1085 ; 789..1061;789..1061 +4qps pdb Crystal structure of Jak3 complexed to N-[3-(6-Phenylamino-pyrazin-2-yl)-3H-benzoimidazol-5-yl]-acrylamide x-ray 1.8 A;C p52333;p52333 1124;1124 ; 508..788,820..1097;508..788,820..1097 +4qq5 pdb Crystal Structure of FGF Receptor (FGFR) 4 Kinase Harboring the V550L Gate-Keeper Mutation in Complex With FIIN-2, an Irreversible Tyrosine Kinase Inhibitor Capable of Overcoming FGFR Kinase Gate-Keeper Mutations x-ray 2.203 A p22455 802 458..743 +4qqc pdb Crystal Structure of FGF Receptor (FGFR) 4 Kinase Domain in Complex with FIIN-2, an Irreversible Tyrosine Kinase Inhibitor Capable of Overcoming FGFR Kinase Gate-Keeper Mutations x-ray 2.4 A p22455 802 458..743 +4qqj pdb Crystal Structure of FGF Receptor (FGFR) 4 Kinase Domain Harboring the V550L Gate-Keeper Mutation x-ray 1.682 A p22455 802 458..743 +4qqt pdb Crystal Structure of FGF Receptor (FGFR) 4 Tyrosine Kinase Domain x-ray 1.501 A p22455 802 458..743 +4qrc pdb Crystal Structure of the Tyrosine Kinase Domain of FGF Receptor 4 in Complex with Ponatinib x-ray 1.901 A p22455 802 458..743 +4qt1 pdb JAK3 kinase domain in complex with 1-[(3S)-1-isobutylsulfonyl-3-piperidyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea x-ray 2.4 A p52333 1124 508..788,820..1097 +4qta pdb Structure of human ERK2 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket x-ray 1.45 A p28482 360 19..322 +4qtb pdb Structure of human ERK1 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket x-ray 1.4 A;B p27361;p27361 379;379 ; 36..339;36..339 +4qtc pdb Structure of human haspin (GSG2) in complex with SCH772984 revealing the first type-I binding mode x-ray 1.4 A q8tf76 798 474..698 +4qtd pdb Structure of human JNK1 in complex with SCH772984 and the AMPPNP-hydrolysed triphosphate revealing the second type-I binding mode x-ray 1.5 A p45983 427 12..357 +4qte pdb Structure of ERK2 in complex with VTX-11e, 4-{2-[(2-CHLORO-4-FLUOROPHENYL)AMINO]-5-METHYLPYRIMIDIN-4-YL}-N-[(1S)-1-(3-CHLOROPHENYL)-2-HYDROXYETHYL]-1H-PYRROLE-2-CARBOXAMIDE x-ray 1.5 A p28482 360 19..322 +4qye pdb CHK1 kinase domain in complex with diarylpyrazine compound 1 x-ray 2.05 A o14757 476 6..317 +4qyf pdb CHK1 kinase domain in complex with aminopyrazine compound 13 x-ray 2.15 A o14757 476 6..317 +4qyg pdb CHK1 kinase domain in complex with diazacarbazole compound 14 x-ray 1.75 A;B o14757;o14757 476;476 ; 6..317;6..317 +4qyh pdb CHK1 kinase domain in complex with diazacarbazole GNE-783 x-ray 1.9 A;B o14757;o14757 476;476 ; 6..317;6..317 +4qyy pdb Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State x-ray 1.65 A p63086 358 17..320 +4r1v pdb Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors x-ray 1.2 A p08581 1390 1079..1341 +4r1y pdb Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitor x-ray 2 A p08581 1390 1079..1341 +4r3c pdb Crystal structure of p38 alpha MAP kinase in complex with a novel isoform selective drug candidate x-ray 2.06 A q16539 360 9..349 +4r3p pdb Crystal structures of EGFR in complex with Mig6 x-ray 2.905 A p00533 1210 708..1003 +4r3r pdb Crystal structures of EGFR in complex with Mig6 x-ray 3.25 A p00533 1210 708..1003 +4r5s pdb Crystal structure of EGFR 696-1022 L858R in complex with FIIN-3 x-ray 3.001 A p00533 1210 708..1003 +4r5y pdb The complex structure of Braf V600E kinase domain with a novel Braf inhibitor x-ray 3.5 A;B p15056;p15056 766;766 ; 449..717;449..717 +4r6v pdb Crystal Structure of FGF Receptor (FGFR) 4 Kinase Harboring the V550L Gate-Keeper Mutation in Complex with FIIN-3, an Irreversible Tyrosine Kinase Inhibitor Capable of Overcoming FGFR kinase Gate-Keeper Mutations x-ray 2.353 A p22455 802 458..743 +4r77 pdb Crystal structure of choline kinase LicA from Streptococcus pneumoniae x-ray 1.94 A;B q8dpi4;q8dpi4 289;289 ; 2..280;2..280 +4r78 pdb Crystal structure of LicA in complex with AMP x-ray 1.45 A q8dpi4 289 2..280 +4r7b pdb Crystal structure of pneumococcal LicA in complex with choline x-ray 2.01 A;B q8dpi4;q8dpi4 289;289 ; 2..280;2..280 +4r7h pdb Crystal structure of FMS KINASE domain with a small molecular inhibitor, PLX3397 x-ray 2.8001 A p07333 972 551..909 +4r7i pdb Crystal structure of FMS kinase domain with a small molecular inhibitor, GLEEVEC x-ray 2.75 A p07333 972 551..909 +4r8q pdb Structure and substrate recruitment of the human spindle checkpoint kinase bub1 x-ray 2.31 A o43683 1085 789..1061 +4ra4 pdb Crystal Structure of Human Protein Kinase C Alpha in Complex with Compound 28 ((R)-6-((3S,4S)-1,3-Dimethyl-piperidin-4-yl)-7-(2-fluoro-phenyl)-4-methyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one) x-ray 2.63 A p17252 672 335..631 +4ra5 pdb Human Protein Kinase C THETA IN COMPLEX WITH LIGAND COMPOUND 11a (6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-methyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one) x-ray 2.61 A;B q04759;q04759 706;706 ; 377..683;377..683 +4rbl pdb Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives x-ray 2.55 A p11309 313 36..296 +4rc2 pdb Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives x-ray 2.096 A p11309 313 36..296 +4rc3 pdb Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives x-ray 2.338 A p11309 313 36..296 +4rc4 pdb Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives x-ray 2.651 A p11309 313 36..296 +4red pdb Crystal structure of human AMPK alpha1 KD-AID with K43A mutation x-ray 2.95 A;B q13131;q13131 559;559 ; 24..308;24..308 +4rer pdb Crystal structure of the phosphorylated human alpha1 beta2 gamma1 holo-AMPK complex bound to AMP and cyclodextrin x-ray 4.047 A q13131 559 24..308 +4rew pdb Crystal structure of the non-phosphorylated human alpha1 beta2 gamma1 holo-AMPK complex x-ray 4.58 A q13131 559 24..308 +4rfm pdb ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide x-ray 2.1 A q08881 620 352..613 +4rfy pdb Crystal structure of BTK kinase domain complexed with 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-3,4-dihydroisoquinolin-1-one x-ray 1.7 A q06187 659 382..648 +4rfz pdb Crystal structure of BTK kinase domain complexed with 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]isoquinolin-1-one x-ray 1.17 A q06187 659 382..648 +4rg0 pdb Crystal structure of BTK kinase domain complexed with 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methyl-propanenitrile x-ray 2.5 A q06187 659 382..648 +4rgj pdb Apo crystal structure of CDPK4 from Plasmodium falciparum, PF3D7_0717500 x-ray 2.303 A q8ibs5 528 52..346 +4rio pdb Crystal structure of JAK3 kinase domain in complex with a pyrrolopyridazine carboxamide inhibitor x-ray 2.69 A p52333 1124 508..788,820..1097 +4riw pdb Crystal structure of an EGFR/HER3 kinase domain heterodimer x-ray 3.1 A;B;C;D p21860;p00533;p21860;p00533 1342;1210;1342;1210 ;;; 706..977;708..1003;706..977;708..1003 +4rix pdb Crystal structure of an EGFR/HER3 kinase domain heterodimer containing the cancer-associated HER3-Q790R mutation x-ray 3.1 A;B;C;D p21860;p00533;p21860;p00533 1342;1210;1342;1210 ;;; 706..977;708..1003;706..977;708..1003 +4riy pdb Crystal structure of an EGFR/HER3 kinase domain heterodimer containing the cancer-associated HER3-E909G mutation x-ray 2.981 A;B;C;D p21860;p00533;p21860;p00533 1342;1210;1342;1210 ;;; 706..977;708..1003;706..977;708..1003 +4rj3 pdb CDK2 with EGFR inhibitor compound 8 x-ray 1.63 A p24941 298 1..292 +4rj4 pdb EGFR kinase (T790M/L858R) with inhibitor compound 6 x-ray 2.78 A p00533 1210 708..1003 +4rj5 pdb EGFR kinase (T790M/L858R) with inhibitor compound 5 x-ray 3.1 A p00533 1210 708..1003 +4rj6 pdb EGFR kinase (T790M/L858R) with inhibitor compound 4 x-ray 2.7 A p00533 1210 708..1003 +4rj7 pdb EGFR kinase (T790M/L858R) with inhibitor compound 1 x-ray 2.55 A p00533 1210 708..1003 +4rj8 pdb EGFR kinase (T790M/L858R) with inhibitor compound 8 x-ray 2.5 A p00533 1210 708..1003 +4rlk pdb Crystal structure of Z. mays CK2alpha in complex with the ATP-competitive inhibitor 4-[(E)-(fluoren-9-ylidenehydrazinylidene)-methyl] benzoate x-ray 1.24 A p28523 332 11..323 +4rll pdb Crystal structure of human CK2alpha in complex with the ATP-competitive inhibitor 4-[(E)-(fluoren-9-ylidenehydrazinylidene)-methyl] benzoate x-ray 1.85 A p68400 391 5..328 +4rlo pdb Human p70s6k1 with ruthenium-based inhibitor EM5 x-ray 2.527 A;B p23443;p23443 525;525 ; 86..409;86..409 +4rlp pdb Human p70s6k1 with ruthenium-based inhibitor FL772 x-ray 2.79 A p23443 525 86..409 +4rmz pdb Crystal Structure of IRAK-4 x-ray 2.2 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +4rpv pdb co-crystal structure of Pim1 with compound 3 x-ray 3.05 A p11309 313 36..296 +4rqk pdb Crystal structure of PDK1 in complex with ATP and the PIF-pocket ligand RS1 x-ray 1.55 A o15530 556 79..400 +4rqv pdb Crystal structure of PDK1 in complex with ATP and the PIF-pocket ligand RS2 x-ray 1.502 A o15530 556 79..400 +4rrv pdb Crystal structure of PDK1 in complex with ATP and PIFtide x-ray 1.412 A o15530 556 79..400 +4rss pdb Crystal structure of tyrosine-protein kinase SYK with an inhibitor x-ray 1.83 A p43405 635 375..627 +4rt7 pdb Crystal Structure of FLT3 with a small molecule inhibitor x-ray 3.1 A p36888 993 576..941 +4rvk pdb CHK1 kinase domain with diazacarbazole compound 8: N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide x-ray 1.85 A o14757 476 6..317 +4rvl pdb CHK1 kinase domain with diazacarbazole compound 7: 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile x-ray 1.85 A o14757 476 6..317 +4rvm pdb CHK1 kinase domain with diazacarbazole compound 19 x-ray 1.86 A o14757 476 6..317 +4rvt pdb MAP4K4 in complex with a pyridin-2(1H)-one derivative x-ray 2.4 A;B o95819;o95819 1239;1239 ; 24..290;24..290 +4rwi pdb Crystal structure of V561M FGFR1 gatekeeper mutation (C488A, C584S, V561M), apo x-ray 2.292 A;B p11362;p11362 822;822 ; 468..754;468..754 +4rwj pdb Crystal Structure of FGFR1 (C488A, C584S) in complex with AZD4547 (N-{3-[2-(3,5-DIMETHOXYPHENYL)ETHYL]-1H-PYRAZOL-5-YL}-4-[(3R,5S)-3,5-DIMETHYLPIPERAZIN-1-YL]BENZAMIDE) x-ray 2.489 A;B p11362;p11362 822;822 ; 468..754;468..754 +4rwk pdb Crystal structure of V561M FGFR1 gatekeeper mutation (C488A, C584S, V561M) in complex with N-{3-[2-(3,5-DIMETHOXYPHENYL)ETHYL]-1H-PYRAZOL-5-YL}-4-[(3R,5S)-3,5-DIMETHYLPIPERAZIN-1-YL]BENZAMIDE (AZD4547) x-ray 2.982 A;B p11362;p11362 822;822 ; 468..754;468..754 +4rwl pdb Crystal structure of FGFR1 (C488A, C584C) in complex with 6-(7-((1-aminocyclopropyl) methoxy)-6-methoxyquinolin-4-yloxy)-N-methyl-1-naphthamide (E3810) x-ray 2.193 A;B p11362;p11362 822;822 ; 468..754;468..754 +4rx5 pdb Bruton's tyrosine kinase (BTK) with pyridazinone compound 23 x-ray 1.356 A q06187 659 382..648 +4rx7 pdb SYK Catalytic Domain Complexed with a Potent Triazine Inhibitor x-ray 1.8 A p43405 635 375..627 +4rx8 pdb SYK Catalytic Domain Complexed with a Potent Triazine Inhibitor2 x-ray 1.59 A p43405 635 375..627 +4rx9 pdb SYK Catalytic Domain Complexed with a Potent Pyrimidine Inhibitor x-ray 1.75 A p43405 635 375..627 +4rz7 pdb Crystal Structure of PVX_084705 with bound PCI32765 x-ray 2.351 A a5k0n4 846 517..813 +4rzv pdb Crystal structure of the BRAF (R509H) kinase domain monomer bound to Vemurafenib x-ray 2.994 A;B p15056;p15056 766;766 ; 449..717;449..717 +4rzw pdb Crystal structure of BRAF (R509H) kinase domain bound to AZ628 x-ray 3.493 A;B p15056;p15056 766;766 ; 449..717;449..717 +4s2z pdb ERK2 Intrinsically active mutant R65S x-ray 1.48 A p63086 358 17..320 +4s30 pdb ERK2 intrinsically active mutant (I84A) x-ray 2 A p63086 358 17..320 +4s31 pdb Crystal structure of mitogen-activated protein kinase 1 wtERK2 at 1.45A x-ray 1.45 A p63086 358 17..320 +4s32 pdb Crystal structure of ERK2 AMP-PNP complex x-ray 1.34 A p63086 358 17..320 +4s33 pdb ERK2 R65S mutant complexed with AMP-PNP x-ray 1.48 A p63086 358 17..320 +4s34 pdb ERK2 (I84A) in complex with AMP-PNP x-ray 2.5 A p63086 358 17..320 +4tks pdb Native-SAD phasing for human EGFR kinase domain. x-ray 3.2017 A p00533 1210 708..1003 +4tl0 pdb Crystal structure of death-associated protein kinase 1 with a crucial phosphomimicking mutation x-ray 2.7 A p53355 1430 6..291 +4tn6 pdb CK1d in complex with inhibitor x-ray 2.41 A;B p48730;p48730 415;415 ; 5..290;5..290 +4tnb pdb Crystal Structure of G Protein-Coupled Receptor Kinase 5 in Complex with Sangivamycin x-ray 2.113 A p34947 590 184..537 +4tnd pdb Crystal Structure of G Protein-Coupled Receptor Kinase 5 in Complex with AMP-PNP x-ray 1.802 A p34947 590 184..537 +4tpt pdb Crystal Structure of the Human LIMK2 Kinase Domain In Complex With a Non-ATP Competitive Inhibitor x-ray 2.6 A;B p53671;p53671 638;638 ; 304..597;304..597 +4trl pdb Structure of Ephrin type-A receptor 2 x-ray 2.452 A p29317 976 605..909 +4tt7 pdb Crystal structure of human ALK with a covalent modification x-ray 2.1 A q9um73 1620 1089..1381 +4tth pdb Crystal structure of a CDK6/Vcyclin complex with inhibitor bound x-ray 2.9 B q00534 326 9..303 +4tuu pdb Isolated p110a subunit of PI3Ka provides a platform for structure-based drug design x-ray 2.64 A p42336 1068 699..1060 +4tv3 pdb Isolated p110a subunit of PI3Ka provides a platform for structure-based drug design x-ray 2.85 A p42336 1068 699..1060 +4tw9 pdb Difluoro-dioxolo-benzoimidazol-benzamides as potent inhibitors of CK1delta and epsilon with nanomolar inhibitory activity on cancer cell proliferation x-ray 2.4 A;B p48730;p48730 415;415 ; 5..290;5..290 +4twc pdb 2-Benzamido-N-(1H-benzo[d]imidazol-2-yl)thiazole-4- carboxamide derivatives as potent inhibitors of CK1d/e x-ray 1.7 A;B p48730;p48730 415;415 ; 5..290;5..290 +4twn pdb Human EphA3 Kinase domain in complex with Birb796 x-ray 1.706 A p29320 983 614..915 +4two pdb Human EphA3 Kinase domain in complex with compound 164 x-ray 2.047 A p29320 983 614..915 +4twp pdb The crystal structure of human abl1 T315I gatekeeper mutant kinase domain in complex with axitinib x-ray 2.4 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +4txc pdb Crystal Structure of DAPK1 kinase domain in complex with a small molecule inhibitor x-ray 1.951 A p53355 1430 6..291 +4ty1 pdb Crystal structure of human Pim-1 kinase in complex with an aminooxadiazole-indole inhibitor. x-ray 2.7 A p11309 313 36..296 +4tye pdb Structural analysis of the human Fibroblast Growth Factor Receptor 4 Kinase x-ray 2.8 A p22455 802 458..743 +4tyg pdb Structural analysis of the human Fibroblast Growth Factor Receptor 4 Kinase x-ray 2.4 A p22455 802 458..743 +4tyh pdb Ternary complex of P38 and MK2 with a P38 inhibitor x-ray 3 A;B p49137;p47811 400;360 ; 59..369;9..349 +4tyi pdb Structural analysis of the human Fibroblast Growth Factor Receptor 4 x-ray 3.4 A p22455 802 458..743 +4tyj pdb Structural analysis of the human Fibroblast Growth Factor Receptor 4 Kinase x-ray 2.45 A p22455 802 458..743 +4tzr pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1561 x-ray 2 A q9bjf5 507 35..330 +4u0i pdb Crystal structure of KIT in complex with ponatinib x-ray 2 A p10721 976 564..923 +4u3y pdb Apo Mitogen-activated protein kinase kinase kinase kinase 4 (MAP4K4) x-ray 1.45 A;B o95819;o95819 1239;1239 ; 24..290;24..290 +4u3z pdb APO MAP4K4 T181E Phosphomimetic Mutant x-ray 2.09 A;B o95819;o95819 1239;1239 ; 24..290;24..290 +4u40 pdb Mitogen-activated protein kinase kinase kinase kinase 4 (MAP4K4) Bound to AMPPNP x-ray 2.3 A;B o95819;o95819 1239;1239 ; 24..290;24..290 +4u41 pdb MAP4K4 Bound to inhibitor compound 1 x-ray 2.2 A;B o95819;o95819 1239;1239 ; 24..290;24..290 +4u42 pdb MAP4K4 T181E Mutant Bound to inhibitor compound 1 x-ray 2.504 A;B o95819;o95819 1239;1239 ; 24..290;24..290 +4u43 pdb MAP4K4 in complex with inhibitor (compound 6) x-ray 2.18 A;B o95819;o95819 1239;1239 ; 24..290;24..290 +4u44 pdb MAP4K4 in complex with inhibitor (compound 16) x-ray 2.43 A;B o95819;o95819 1239;1239 ; 24..290;24..290 +4u45 pdb MAP4K4 in complex with inhibitor (compound 25) x-ray 2.58 A;B o95819;o95819 1239;1239 ; 24..290;24..290 +4u5j pdb C-Src in complex with Ruxolitinib x-ray 2.26 A;B p00523;p00523 533;533 ; 256..526;256..526 +4u6r pdb Crystal structure of human IRE1 cytoplasmic domains in complex with a sulfonamide inhibitor. x-ray 2.5 A o75460 977 571..851 +4u79 pdb Crystal structure of human JNK3 in complex with a benzenesulfonamide inhibitor. x-ray 2.23 A p53779 464 52..396 +4u7z pdb Mitogen-Activated Protein Kinase Kinase (MEK1) bound to G805 x-ray 2.805 A q02750 393 63..365 +4u80 pdb MEK 1 kinase bound to G799 x-ray 2.8 A q02750 393 63..365 +4u81 pdb MEK1 Kinase bound to small molecule inhibitor G659 x-ray 2.701 A q02750 393 63..365 +4u8z pdb Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06447475) x-ray 1.63 A q9y6e0 443 36..320 +4u94 pdb Structure of mycobacterial maltokinase, the missing link in the essential GlgE-pathway x-ray 1.473 A a1th50 441 134..420 +4u97 pdb Crystal Structure of Asymmetric IRAK4 Dimer x-ray 2.65 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +4u98 pdb Structure of mycobacterial maltokinase, the missing link in the essential GlgE-pathway (AppCp complex) x-ray 1.15 A a1th50 441 134..420 +4u9a pdb Sulphur Anomalous Crystal Structure of Asymmetric IRAK4 Dimer x-ray 2.8 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +4uak pdb MRCK beta in complex with ADP x-ray 1.73 A q9y5s2 1711 56..396 +4ual pdb MRCK beta in complex with BDP00005290 x-ray 1.71 A q9y5s2 1711 56..396 +4ub7 pdb High-salt structure of protein kinase CK2 catalytic subunit with 4'-carboxy-6,8-bromo-flavonol (FLC26) showing an extreme distortion of the ATP-binding loop combined with a pi-halogen bond x-ray 2.1 A p68400 391 5..328 +4uba pdb Low-salt structure of protein kinase CK2 catalytic subunit with 4'-carboxy-6,8-bromo-flavonol (FLC26) x-ray 2.995 A;B p68400;p68400 391;391 ; 5..328;5..328 +4ueu pdb Tyrosine kinase AS - a common ancestor of Src and Abl x-ray 2.95 A +4uj1 pdb Protein Kinase A in complex with an Inhibitor x-ray 1.768 A p17612 351 30..339 +4uj2 pdb Protein Kinase A in complex with an Inhibitor x-ray 2.019 A p17612 351 30..339 +4uj9 pdb Protein Kinase A in complex with an Inhibitor x-ray 1.87 A p17612 351 30..339 +4uja pdb Protein Kinase A in complex with an Inhibitor x-ray 1.93 A p17612 351 30..339 +4ujb pdb Protein Kinase A in complex with an Inhibitor x-ray 1.949 A p17612 351 30..339 +4ump pdb Structure of MELK in complex with inhibitors x-ray 2.3 A;B;C;D q14680;q14680;q14680;q14680 651;651;651;651 ;;; 8..308;8..308;8..308;8..308 +4umq pdb Structure of MELK in complex with inhibitors x-ray 2.6 A q14680 651 8..308 +4umr pdb Structure of MELK in complex with inhibitors x-ray 3 A q14680 651 8..308 +4umt pdb Structure of MELK in complex with inhibitors x-ray 1.98 A q14680 651 8..308 +4umu pdb Structure of MELK in complex with inhibitors x-ray 2.02 A q14680 651 8..308 +4un0 pdb Crystal structure of the human CDK12-cyclinK complex x-ray 3.15 C;D q9nyv4;q9nyv4 1490;1490 ; 721..1024;721..1024 +4urk pdb PI3Kg in complex with AZD6482 x-ray 2.9 A p48736 1102 728..1089 +4usd pdb Human STK10 (LOK) with SB-633825 x-ray 3.05 A;B o94804;o94804 968;968 ; 31..302;31..302 +4use pdb Human STK10 (LOK) with SB-633825 x-ray 2.65 A;B o94804;o94804 968;968 ; 31..302;31..302 +4usf pdb Human SLK with SB-440719 x-ray 1.75 A;B q9h2g2;q9h2g2 1235;1235 ; 29..293;29..293 +4uv0 pdb Structure of a semisynthetic phosphorylated DAPK x-ray 2.49 A p53355 1430 6..291 +4uw0 pdb Low resolution structure of WbdD with C-terminal bundle ordered to residue 505 x-ray 3.87 A +4uwb pdb Fibroblast growth factor receptor 1 kinase in complex with JK-P5 x-ray 2.31 A;B p11362;p11362 822;822 ; 468..754;468..754 +4uwc pdb Fibroblast growth factor receptor 1 kinase in complex with JK-P3 x-ray 1.96 A;B p11362;p11362 822;822 ; 468..754;468..754 +4uwf pdb Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors x-ray 2.99 A q8neb9 887 538..883 +4uwg pdb Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors x-ray 2.7 A q8neb9 887 538..883 +4uwh pdb Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors x-ray 1.93 A q8neb9 887 538..883 +4uwk pdb Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors x-ray 2.83 A q8neb9 887 538..883 +4uwl pdb Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors x-ray 2.8 A q8neb9 887 538..883 +4uwy pdb FGFR1 Apo structure x-ray 2.305 A;B p11362;p11362 822;822 ; 468..754;468..754 +4ux9 pdb Crystal structure of JNK1 bound to a MKK7 docking motif x-ray 2.34 A;B;C;D p45983;p45983;p45983;p45983 427;427;427;427 ;;; 12..357;12..357;12..357;12..357 +4uxl pdb Structure of Human ROS1 Kinase Domain in Complex with PF-06463922 x-ray 2.4 A p08922 2347 1935..2215 +4uxq pdb FGFR4 in complex with Ponatinib x-ray 1.85 A p22455 802 458..743 +4uy9 pdb Structure of MLK1 kinase domain with leucine zipper 1 x-ray 2.81 A;B p80192;p80192 1104;1104 ; 120..403;120..403 +4uya pdb Structure of MLK4 kinase domain with ATPgammaS x-ray 2.8 A q5tcx8 1036 102..398 +4uyn pdb SAR156497 an exquisitely selective inhibitor of Aurora kinases x-ray 1.9 A o14965 403 120..386 +4uzd pdb SAR156497 an exquisitely selective inhibitor of Aurora kinases x-ray 3.2 A;B o14965;o14965 403;403 ; 120..386;120..386 +4uzh pdb SAR156497 an exquisitely selective inhibitor of Aurora kinases x-ray 2 A o14965 403 120..386 +4v01 pdb FGFR1 in complex with ponatinib (co-crystallisation). x-ray 2.33 A;B p11362;p11362 822;822 ; 468..754;468..754 +4v04 pdb FGFR1 in complex with ponatinib. x-ray 2.12 A;B ; ; ; ; +4v05 pdb FGFR1 in complex with AZD4547. x-ray 2.57 A;B ; ; ; ; +4v0g pdb JAK3 in complex with a covalent EGFR inhibitor x-ray 3 A;B p52333;p52333 1124;1124 ; 508..788,820..1097;508..788,820..1097 +4v0i pdb Water Network Determines Selectivity for a Series of Pyrimidone Indoline Amide PI3KBeta Inhibitors over PI3K-Delta x-ray 2.54 A;B o35904;o35904 1043;1043 ; 677..1032;677..1032 +4w4v pdb JNK2/3 in complex with 3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide x-ray 2.01 A p53779 464 52..396 +4w4w pdb JNK2/3 in complex with N-(2-methylpyridin-4-yl)-3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}benzamide x-ray 1.9 A p53779 464 52..396 +4w4x pdb JNK2/3 in complex with 3-(4-{[(4-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide x-ray 2.65 A p53779 464 52..396 +4w4y pdb JNK2/3 in complex with 3-(4-{[(4-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide x-ray 2.3 A p53779 464 52..396 +4w7p pdb Crystal Structure of ROCK 1 bound to YB-15-QD37 x-ray 2.8 A;B;C;D q13464;q13464;q13464;q13464 1354;1354;1354;1354 ;;; 73..413;73..413;73..413;73..413 +4w8d pdb Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06454589). x-ray 1.77 A q9y6e0 443 36..320 +4w8e pdb Structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06645342) x-ray 1.79 A q9y6e0 443 36..320 +4w9w pdb Crystal Structure of BMP-2-inducible kinase in complex with small molecule AZD-7762 x-ray 1.72 A q9nsy1 1161 52..313 +4w9x pdb Crystal Structure of BMP-2-inducible kinase in complex with baricitinib x-ray 2.14 A q9nsy1 1161 52..313 +4wa9 pdb The crystal structure of human abl1 wild type kinase domain in complex with axitinib x-ray 2.2 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +4wae pdb Phosphatidylinositol 4-kinase III beta crystallized with ATP x-ray 3.318 A q9ubf8 816 325..810 +4waf pdb Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha x-ray 2.39 A p42336 1068 699..1060 +4wag pdb Phosphatidylinositol 4-kinase III beta crystallized with MI103 inhibitor x-ray 3.407 A q9ubf8 816 325..810 +4wb5 pdb Crystal structure of human cAMP-dependent protein kinase A (catalytic alpha subunit) x-ray 1.641 A p17612 351 30..339 +4wb6 pdb Crystal structure of a L205R mutant of human cAMP-dependent protein kinase A (catalytic alpha subunit) x-ray 2.1 A;B p17612;p17612 351;351 ; 30..339;30..339 +4wb7 pdb Crystal structure of a chimeric fusion of human DnaJ (Hsp40) and cAMP-dependent protein kinase A (catalytic alpha subunit) x-ray 1.9 A;B p17612;p17612 351;351 ; 30..339;30..339 +4wb8 pdb Crystal structure of human cAMP-dependent protein kinase A (catalytic alpha subunit), exon 1 deletion x-ray 1.55 A p17612 351 30..339 +4wbb pdb Single Turnover Autophosphorylation Cycle of the PKA RIIb Holoenzyme x-ray 2.8 B p05132 351 28..339 +4wbo pdb Bovine G Protein Coupled Receptor Kinase 1 in Complex with Amlexanox x-ray 2.81 A;B;C;D p28327;p28327;p28327;p28327 561;561;561;561 ;;; 187..529;187..529;187..529;187..529 +4wd5 pdb Crystal structure of EGFR 696-1022 T790M in complex with QL-X138 x-ray 3.3 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +4wg3 pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1610 x-ray 2.2 A q9bjf5 507 35..330 +4wg4 pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1613 x-ray 2.3 A q9bjf5 507 35..330 +4wg5 pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1647 x-ray 2.3 A q9bjf5 507 35..330 +4wh1 pdb N-Acetylhexosamine 1-kinase (ligand free) x-ray 2.05 A e8mf12 359 4..341 +4wh2 pdb N-acetylhexosamine 1-kinase in complex with ADP x-ray 1.847 A e8mf12 359 4..341 +4wh3 pdb N-acetylhexosamine 1-kinase in complex with ATP x-ray 1.8 A e8mf12 359 4..341 +4whz pdb Design and Synthesis of Highly Potent and Isoform Selective JNK3 Inhibitors: SAR Studies on Aminopyrazole Derivatives x-ray 1.79 A p53779 464 52..396 +4wih pdb Crystal structure of cAMP-dependent Protein Kinase A from Cricetulus griseus x-ray 1.139 A p25321 351 29..339 +4wkq pdb 1.85 angstrom structure of EGFR kinase domain with gefitinib x-ray 1.85 A p00533 1210 708..1003 +4wnk pdb Crystal Structure of Bovine G Protein Coupled-Receptor Kinase 5 in Complex with CCG215022 x-ray 2.42 A p43249 590 184..538 +4wnm pdb SYK catalytic domain in complex with a potent triazolopyridine inhibitor x-ray 2.5 A p43405 635 375..627 +4wno pdb Structure of ULK1 bound to an inhibitor x-ray 1.56 A o75385 1050 16..325 +4wnp pdb Structure of ULK1 bound to a potent inhibitor x-ray 1.88 A;B;C;D o75385;o75385;o75385;o75385 1050;1050;1050;1050 ;;; 16..325;16..325;16..325;16..325 +4wo5 pdb Crystal structure of a BRAF kinase domain monomer x-ray 2.83 A;B p15056;p15056 766;766 ; 449..717;449..717 +4wot pdb ROCK2 IN COMPLEX WITH 1426382-07-1 x-ray 2.93 A;B;C;D o75116;o75116;o75116;o75116 1388;1388;1388;1388 ;;; 89..412;89..412;89..412;89..412 +4wov pdb CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH BMS-066 AKA 2-METHOXY-N-({6-[3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0, 6]DODECA-1(9),2(6),4,7,11-PENTAEN-11-YL]PYRIDIN-2-YL}METHY L)ACETAMIDE x-ray 1.8 A;B p29597;p29597 1187;1187 ; 576..879,887..1166;576..879,887..1166 +4wrg pdb 1.9 angstrom structure of EGFR kinase domain x-ray 1.9 A p00533 1210 708..1003 +4wrs pdb Crystal structure of human Pim-1 kinase in complex with an azaspiro pyrazinyl-indazole inhibitor. x-ray 2.2 A p11309 313 36..296 +4wsq pdb Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with small molecule inhibitor x-ray 1.95 A;B q2m2i8;q2m2i8 961;961 ; 46..309;46..309 +4wsy pdb Crystal structure of human Pim-1 kinase in complex with a thiazolamine-indazole inhibitor. x-ray 2.3 A p11309 313 36..296 +4wt6 pdb Crystal structure of human Pim-1 kinase in complex with a thiadiazolamine-indole inhibitor. x-ray 2.3 A p11309 313 36..296 +4wua pdb Crystal structure of human SRPK1 complexed to an inhibitor SRPIN340 x-ray 2 A q96sb4 655 67..654 +4wun pdb Structure of FGFR1 in complex with AZD4547 (N-{3-[2-(3,5-DIMETHOXYPHENYL)ETHYL]-1H-PYRAZOL-5-YL}-4-[(3R,5S)-3,5-DIMETHYLPIPERAZIN-1-YL]BENZAMIDE) at 1.65 angstrom x-ray 1.65 A;B p11362;p11362 822;822 ; 468..754;468..754 +4ww5 pdb Crystal structure of binary complex Bud32-Cgi121 in complex with AMPP x-ray 1.997 A p53323 261 20..198 +4ww7 pdb Crystal structure of binary complex Bud32-Cgi121 in complex with AMP x-ray 1.669 A p53323 261 20..198 +4ww9 pdb Crystal structure of binary complex Bud32-Cgi121 in complex with ADP x-ray 1.951 A p53323 261 20..198 +4wwa pdb Crystal structure of binary complex Bud32-Cgi121 x-ray 2.953 A p53323 261 20..198 +4wwn pdb Crystal structure of human PI3K-gamma in complex with (S)-N-(1-(7-fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine AMG319 inhibitor x-ray 2.7 A p48736 1102 728..1089 +4wwo pdb Crystal structure of human PI3K-gamma in complex with phenylquinoline inhibitor N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine x-ray 2.3 A p48736 1102 728..1089 +4wwp pdb Crystal structure of human PI3K-gamma in complex with pyridinylquinoline inhibitor N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine x-ray 2.4 A p48736 1102 728..1089 +4wzy pdb Structure of mycobacterial maltokinase, the missing link in the essential GlgE-pathway (ATP complex) x-ray 1.71 A a1th50 441 134..420 +4x0m pdb Selection of fragments for kinase inhibitor design: decoration is key x-ray 1.68 A p36897 503 180..492 +4x21 pdb The MAP kinase JNK3 as target for halogen bonding x-ray 1.95 A;B p53779;p53779 464;464 ; 52..396;52..396 +4x2f pdb Selection of fragments for kinase inhibitor design: decoration is key x-ray 1.49 A p36897 503 180..492 +4x2g pdb Selection of fragments for kinase inhibitor design: decoration is key x-ray 1.51 A p36897 503 180..492 +4x2j pdb Selection of fragments for kinase inhibitor design: decoration is key x-ray 1.69 A p36897 503 180..492 +4x2k pdb Selection of fragments for kinase inhibitor design: decoration is key x-ray 1.69 A p36897 503 180..492 +4x2n pdb Selection of fragments for kinase inhibitor design: decoration is key x-ray 1.8 A p36897 503 180..492 +4x3f pdb Crystal structure of the intracellular domain of the M. tuberculosis Ser/Thr kinase PknA x-ray 2.9 A;B;C p9wi83;p9wi83;p9wi83 431;431;431 ;; 11..274;11..274;11..274 +4x3j pdb Selection of fragments for kinase inhibitor design: decoration is key x-ray 2.5 A q02763 1124 819..1107 +4x6q pdb An Isoform-specific Myristylation Switch Targets RIIb PKA Holoenzymes to Membranes x-ray 2.52 C p05132 351 28..339 +4x6r pdb An Isoform-specific Myristylation Switch Targets RIIb PKA Holoenzymes to Membranes x-ray 2.4 A p05132 351 28..339 +4x7h pdb Co-crystal Structure of PERK bound to N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide inhibitor x-ray 2 A q9nzj5 1116 587..1090 +4x7j pdb Co-crystal Structure of PERK with 2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide inhibitor x-ray 2.3 A q9nzj5 1116 587..1090 +4x7k pdb Co-crystal Structure of PERK bound to 4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor x-ray 1.8 A q9nzj5 1116 587..1090 +4x7l pdb Co-crystal Structure of PERK bound to 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor x-ray 1.9 A q9nzj5 1116 587..1090 +4x7n pdb Co-crystal Structure of PERK bound to 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor x-ray 2.35 A q9nzj5 1116 587..1090 +4x7o pdb Co-crystal Structure of PERK bound to 1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone inhibitor x-ray 2.65 A q9nzj5 1116 587..1090 +4x7q pdb PIM2 kinase in complex with Compound 1s x-ray 2.33 A;B q9p1w9;q9p1w9 311;311 ; 31..290;31..290 +4xbr pdb In cellulo Crystal Structure of PAK4 in complex with Inka x-ray 2.94 A o96013 591 323..578 +4xbu pdb In vitro Crystal Structure of PAK4 in complex with Inka peptide x-ray 2.06 A o96013 591 323..578 +4xcu pdb Crystal Structure of FGFR4 with an Irreversible Inhibitor x-ray 1.71 A p22455 802 458..743 +4xe0 pdb Idelalisib bound to the p110 subunit of PI3K delta x-ray 2.434 A o35904 1043 677..1032 +4xey pdb Crystal structure of an SH2-kinase domain construct of c-Abl tyrosine kinase x-ray 2.891 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +4xg2 pdb Crystal structure of ligand-free Syk x-ray 2.21 A p43405 635 375..627 +4xg3 pdb Crystal structure of an inhibitor-bound Syk x-ray 2.3 A;B p43405;p43405 635;635 ; 375..627;375..627 +4xg4 pdb Crystal structure of an inhibitor-bound Syk x-ray 2.3 A p43405 635 375..627 +4xg6 pdb Crystal structure of an inhibitor-bound Syk x-ray 2.4 A p43405 635 375..627 +4xg7 pdb Crystal structure of an inhibitor-bound Syk x-ray 1.76 A p43405 635 375..627 +4xg8 pdb Crystal structure of an inhibitor-bound Syk x-ray 2.4 A;C p43405;p43405 635;635 ; 375..627;375..627 +4xg9 pdb Crystal structure of an inhibitor-bound Syk x-ray 2.91 A;B p43405;p43405 635;635 ; 375..627;375..627 +4xh0 pdb Structure of C. glabrata Hrr25 bound to ADP (SO4 condition) x-ray 1.99 A q6fs46 495 6..290 +4xh6 pdb Crystal structure of proto-oncogene kinase Pim1 bound to hispidulin x-ray 2.04 A p11309 313 36..296 +4xhg pdb Structure of C. glabrata Hrr25 bound to ADP (formate condition) x-ray 2.15 A q6fs46 495 6..290 +4xhh pdb Structure of C. glabrata Hrr25, Apo state x-ray 2.908 A q6fs46 495 6..290 +4xhk pdb PIM1 kinase in complex with Compound 1s x-ray 1.9 B p11309 313 36..296 +4xhl pdb Structure of S. cerevisiae Hrr25 1-394 (K38R mutant) x-ray 3.01 A p29295 494 6..290 +4xi2 pdb Crystal Structure of an auto-inhibited form of Bruton's Tryrosine Kinase x-ray 2.6 A p35991 659 383..648 +4xj0 pdb Crystal structure of ERK2 in complex with an inhibitor 14K x-ray 2.58 A;B p28482;p28482 360;360 ; 19..322;19..322 +4xli pdb Crystal structure of Abl2/Arg kinase in complex with dasatinib x-ray 2.5 A;B q4jim5;q4jim5 1182;1182 ; 279..552;279..552 +4xlv pdb Crystal structure of the activated insulin receptor tyrosine kinase dimer x-ray 2.3 A p06213 1382 996..1290 +4xmo pdb Crystal structure of c-Met in complex with (R)-5-(8-fluoro-3-(1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methylisoxazole x-ray 1.75 A p08581 1390 1079..1341 +4xne pdb Crystal structure of ERK2 in complex with an inhibitor x-ray 1.8 A p63086 358 17..320 +4xoy pdb Crystal structure of ERK2 in complex with an inhibitor x-ray 2.1 A p63086 358 17..320 +4xoz pdb Crystal structure of ERK2 in complex with an inhibitor x-ray 1.95 A p63086 358 17..320 +4xp0 pdb Crystal structure of ERK2 in complex with an inhibitor x-ray 1.46 A p63086 358 17..320 +4xp2 pdb Crystal structure of ERK2 in complex with an inhibitor x-ray 1.748 A p63086 358 17..320 +4xp3 pdb Crystal structure of ERK2 in complex with an inhibitor x-ray 1.782 A p63086 358 17..320 +4xr7 pdb Structure of the Saccharomyces cerevisiae PAN2-PAN3 core complex x-ray 3.796 B;C;E;F;H;I;K;L p36102;p36102;p36102;p36102;p36102;p36102;p36102;p36102 679;679;679;679;679;679;679;679 ;;;;;;; 309..551;309..551;309..551;309..551;309..551;309..551;309..551;309..551 +4xrj pdb Crystal structure of ERK2 in complex with an inhibitor x-ray 1.69 A p63086 358 17..320 +4xrl pdb Crystal structure at room temperature of Erk2 in complex with an inhibitor x-ray 2.554 A p63086 358 17..320 +4xs2 pdb Irak4-inhibitor co-structure x-ray 2.73 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +4xuf pdb Crystal structure of the FLT3 kinase domain bound to the inhibitor quizartinib (AC220) x-ray 3.2 A;B p36888;p36888 993;993 ; 576..941;576..941 +4xv1 pdb B-Raf Kinase V600E oncogenic mutant in complex with PLX7904 x-ray 2.47 A;B p15056;p15056 766;766 ; 449..717;449..717 +4xv2 pdb B-Raf Kinase V600E oncogenic mutant in complex with Dabrafenib x-ray 2.5 A;B p15056;p15056 766;766 ; 449..717;449..717 +4xv3 pdb B-Raf Kinase V600E oncogenic mutant in complex with PLX7922 x-ray 2.8 A;B p15056;p15056 766;766 ; 449..717;449..717 +4xv9 pdb B-Raf Kinase domain in complex with PLX5568 x-ray 2 A p15056 766 449..717 +4xw4 pdb X-ray structure of PKAc with AMPPNP, SP20, calcium ions x-ray 1.82 A p05132 351 28..339 +4xw5 pdb X-ray structure of PKAc with ATP, CP20, calcium ions x-ray 1.95 A p05132 351 28..339 +4xw6 pdb X-ray structure of PKAc with ADP, free phosphate ion, CP20, magnesium ions x-ray 1.9 A p05132 351 28..339 +4xx5 pdb Structure of PI3K gamma in complex with an inhibitor x-ray 2.76 A p48736 1102 728..1089 +4xx9 pdb Crystal structure of PDK1 in complex with ATP and the PIF-pocket ligand RF4 x-ray 1.4 A o15530 556 79..400 +4xyf pdb Crystal structure of c-Met in complex with (S)-5-(8-fluoro-3-(1-(3-(2-methoxyethoxy)quinolin-6-yl)ethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methylisoxazole x-ray 1.85 A p08581 1390 1079..1341 +4xz4 pdb Structure of PI3K gamma in complex with an inhibitor x-ray 2.6 A p48736 1102 728..1089 +4y0x pdb Crystal structure of the S/T protein kinase PknG from Mycobacterium tuberculosis in complex with ADP x-ray 1.74 A p9wi73 750 131..402 +4y12 pdb Crystal structure of the S/T protein kinase PknG from Mycobacterium tuberculosis in complex with AGS x-ray 1.9 A p9wi73 750 131..402 +4y46 pdb Pyridopyrimidinone Derivatives as Potent and Selective c-Jun N-Terminal Kinase (JNK) inhibitors x-ray 2.04 A p53779 464 52..396 +4y5h pdb Pyridopyrimidinone Derivatives as Potent and Selective c-Jun N-Terminal Kinase (JNK) inhibitors x-ray 2.055 A p53779 464 52..396 +4y5q pdb Activated Calcium-Dependent Protein Kinase 1 from Cryptosporidium parvum (CpCDPK1) in complex with AMP x-ray 2 A a3fq16 538 69..348 +4y72 pdb Human CDK1/CyclinB1/CKS2 With Inhibitor x-ray 2.3 A p06493 297 1..291 +4y73 pdb Crystal structure of IRAK4 kinase domain with inhibitor x-ray 2.14 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +4y83 pdb Crystal structure of COT kinase domain in complex with 5-(2-amino-5-(quinolin-3-yl)pyridin-3-yl)-1,3,4-oxadiazole-2(3H)-thione x-ray 2.89 A;B;C p41279;p41279;p41279 467;467;467 ;; 141..399;141..399;141..399 +4y85 pdb Crystal structure of COT kinase domain in complex with 5-(5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazol-2-amine x-ray 2.33 A;B;C p41279;p41279;p41279 467;467;467 ;; 141..399;141..399;141..399 +4y8d pdb Crystal structure of Cyclin-G associated kinase (GAK) complexed with selective 12i inhibitor x-ray 2.1 A;B ; ; ; ; +4y93 pdb Crystal structure of the PH-TH-kinase construct of Bruton's tyrosine kinase (Btk) x-ray 1.695 A q3zc95 659 382..648 +4y95 pdb Crystal structure of the kinase domain of Bruton's tyrosine kinase with mutations in the activation loop x-ray 1.599 A;B;C;D q3zc95;q3zc95;q3zc95;q3zc95 659;659;659;659 ;;; 382..648;382..648;382..648;382..648 +4ybj pdb Type II Dasatinib Analog Crystallized with c-Src Kinase x-ray 2.61 A;B p00523;p00523 533;533 ; 256..526;256..526 +4ybk pdb C-Helix-Out Dasatinib Analog Crystallized with c-Src Kinase x-ray 2.5 A p00523 533 256..526 +4yc3 pdb CDK1/CyclinB1/CKS2 Apo x-ray 2.7 A p06493 297 1..291 +4yc6 pdb CDK1/CKS1 x-ray 2.6 A;C;E;G p06493;p06493;p06493;p06493 297;297;297;297 ;;; 1..291;1..291;1..291;1..291 +4yc8 pdb C-Helix-Out Binding of Dasatinib Analog to c-Abl Kinase x-ray 2.9 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +4yff pdb TNNI3K complexed with inhibitor 2 x-ray 3.07 A;B;C;D q59h18;q59h18;q59h18;q59h18 835;835;835;835 ;;; 454..727;454..727;454..727;454..727 +4yfi pdb TNNI3K complexed with inhibitor 1 x-ray 2.7 A;B;C;D q59h18;q59h18;q59h18;q59h18 835;835;835;835 ;;; 454..727;454..727;454..727;454..727 +4yga pdb CDPK1, from Toxoplasma gondii, bound to inhibitory VHH-1B7 x-ray 2.94 A;C;E;G ;;; ;;; ;;; ;;; +4yhf pdb Bruton's tyrosine kinase in complex with a t-butyl cyanoacrylamide inhibitor x-ray 2.2 A;B q06187;q06187 659;659 ; 382..648;382..648 +4yhj pdb Structure and Function of the Hypertension Variant A486V of G Protein-coupled Receptor Kinase 4 (GRK4) x-ray 2.6 A;B p32298;p32298 578;578 ; 185..520;185..520 +4yht pdb bRaf complexed with an inhibitor x-ray 3.05 A;B p15056;p15056 766;766 ; 449..717;449..717 +4yjn pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1639 x-ray 2.6 A q9bjf5 507 35..330 +4yjo pdb THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000222 x-ray 1.6 A p43405 635 375..627 +4yjp pdb THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000223 x-ray 1.83 A p43405 635 375..627 +4yjq pdb SYK kinase domain in complex with inhibitor GTC000224 x-ray 1.34 A p43405 635 375..627 +4yjr pdb SYK kinase domain in complex with inhibitor GTC000225 x-ray 1.32 A p43405 635 375..627 +4yjs pdb THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000226 x-ray 2.22 A p43405 635 375..627 +4yjt pdb THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000233 x-ray 1.52 A p43405 635 375..627 +4yju pdb THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000249 x-ray 1.67 A p43405 635 375..627 +4yjv pdb THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000250 x-ray 1.652 A p43405 635 375..627 +4ykn pdb Pi3K alpha lipid kinase with Active Site Inhibitor x-ray 2.9 A p27986 724 +4ylj pdb Crystal structure of DYRK1A in complex with 10-Iodo-substituted 11H-indolo[3,2-c]quinoline-6-carboxylic acid inhibitor 5j x-ray 2.58 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +4ylk pdb Crystal structure of DYRK1A in complex with 10-Chloro-substituted 11H-indolo[3,2-c]quinolone-6-carboxylic acid inhibitor 5s x-ray 1.4 A q13627 763 147..489 +4yll pdb Crystal structure of DYRK1AA in complex with 10-Bromo-substituted 11H-indolo[3,2-c]quinolone-6-carboxylic acid inhibitor 5t x-ray 1.4 A q13627 763 147..489 +4ymj pdb (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: a New Class of Potent and Selective Pan-TRK Inhibitors x-ray 2 A;B q16288;q16288 839;839 ; 514..824;514..824 +4yne pdb (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: a New Class of Potent and Selective Pan-TRK Inhibitors x-ray 2.0229 A p04629 796 494..779 +4yno pdb Crystal structure of MAPK13 at INACTIVE FORM x-ray 1.7 A o15264 365 19..314 +4ynz pdb Structure of the N-terminal domain of SAD x-ray 2 A;B q69z98;q69z98 735;735 ; 17..422;17..422 +4yo4 pdb Crystal Structure of DAPK1 catalytic domain in complex with the hinge binding fragment phthalazine x-ray 1.6 A p53355 1430 6..291 +4yo6 pdb Irak4-inhibitor co-structure x-ray 2.32 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +4yom pdb Structure of SAD kinase x-ray 2.49 B q69z98 735 17..422 +4yp8 pdb Irak4-inhibitor co-structure x-ray 2.641 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +4ypd pdb Crystal Structure of DAPK1 catalytic domain in complex with the hinge binding fragment 4-methylpyridazine x-ray 1.4 A p53355 1430 6..291 +4yps pdb (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: a New Class of Potent and Selective Pan-TRK Inhibitors x-ray 2.1012 A p04629 796 494..779 +4yr8 pdb Crystal structure of JNK in complex with a regulator protein x-ray 2.4 A;C;E;F p45983;p45983;p45983;p45983 427;427;427;427 ;;; 12..357;12..357;12..357;12..357 +4ysj pdb Calcium-Dependent Protein Kinase from Eimeria tenella in complex with ADP x-ray 2.7 A;B q3hnm4;q3hnm4 505;505 ; 31..327;31..327 +4ysm pdb Calcium-Dependent Protein Kinase from Eimeria tenella x-ray 3.19 A;B q3hnm4;q3hnm4 505;505 ; 31..327;31..327 +4ytc pdb Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease x-ray 2.16 A o60674 1132 522..814,842..1119 +4ytf pdb Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases x-ray 1.78 A o60674 1132 522..814,842..1119 +4yth pdb Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases x-ray 2.04 A o60674 1132 522..814,842..1119 +4yti pdb Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease x-ray 2.52 A o60674 1132 522..814,842..1119 +4yu2 pdb Crystal structure of DYRK1A with harmine-derivatized AnnH-75 inhibitor x-ray 2.9 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +4yuq pdb CDPK1 from Eimeria tenella in complex with inhibitor UW1354 x-ray 2.8 A;B q3hnm4;q3hnm4 505;505 ; 31..327;31..327 +4yur pdb Crystal Structure of Plk4 Kinase Domain Bound to Centrinone x-ray 2.65 A o00444 970 9..266 +4yvc pdb ROCK 1 bound to thiazole inhibitor x-ray 3.2 A;B q13464;q13464 1354;1354 ; 73..413;73..413 +4yve pdb ROCK 1 bound to methoxyphenyl thiazole inhibitor x-ray 3.4 A;B q13464;q13464 1354;1354 ; 73..413;73..413 +4yxr pdb CRYSTAL STRUCTURE OF PKA IN COMPLEX WITH inhibitor. x-ray 2 A p00517 351 32..339 +4yxs pdb CAMP-DEPENDENT PROTEIN KINASE PKA CATALYTIC SUBUNIT WITH PKI-5-24 x-ray 2.11 A p00517 351 32..339 +4yz9 pdb Crystal Structure of human phosphorylated IRE1alpha in complex with a type III kinase inhibitor (GSK2850163A) x-ray 2.463 A;B;C o75460;o75460;o75460 977;977;977 ;; 571..851;571..851;571..851 +4yzb pdb CDPK1 from Eimeria tenella in complex with inhibitor UW1521 x-ray 2.9 A;B q3hnm4;q3hnm4 505;505 ; 31..327;31..327 +4yzc pdb Crystal structure of pIRE1alpha in complex with staurosporine x-ray 2.494 A;B o75460;o75460 977;977 ; 571..851;571..851 +4yzd pdb Crystal Structure of human phosphorylated IRE1alpha in complex with ADP-Mg x-ray 3.102 A;B;C o75460;o75460;o75460 977;977;977 ;; 571..851;571..851;571..851 +4yzm pdb Humanized Roco4 bound to LRRK2-In1 x-ray 3 A;B q6xhb2;q6xhb2 1726;1726 ; 1019..1315;1019..1315 +4yzn pdb Humanized Roco4 bound to Compound 19 x-ray 1.55 A q6xhb2 1726 1019..1315 +4z16 pdb Crystal Structure of the Jak3 Kinase Domain Covalently Bound to N-(3-(((5-chloro-2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)methyl)phenyl)acrylamide x-ray 2.9 A;B;C;D p52333;p52333;p52333;p52333 1124;1124;1124;1124 ;;; 508..788,820..1097;508..788,820..1097;508..788,820..1097;508..788,820..1097 +4z3v pdb Fragment-Based Discovery of a Small Molecule Reversible Inhibitor of Bruton's Tyrosine Kinase x-ray 1.6 A q06187 659 382..648 +4z55 pdb Anaplastic lymphoma kinase catalytic domain complexed with pyrazolopyrimidine derivative of LDK378 x-ray 1.55 A q9um73 1620 1089..1381 +4z7g pdb Crystal structure of human IRE1 cytoplasmic kinase-RNase region - apo x-ray 2.6 A;B o75460;o75460 977;977 ; 571..851;571..851 +4z7h pdb Crystal structure of human IRE1 cytoplasmic kinase-RNase region - complex with imidazopyridine compound 3 x-ray 2.9 A;B o75460;o75460 977;977 ; 571..851;571..851 +4z83 pdb PKAB3 in complex with pyrrolidine inhibitor 47a x-ray 1.8 E p00517 351 32..339 +4z84 pdb PKAB3 in complex with pyrrolidine inhibitor 34a x-ray 1.554 A p00517 351 32..339 +4z9l pdb THE STRUCTURE OF JNK3 IN COMPLEX WITH AN IMIDAZOLE-PYRIMIDINE INHIBITOR x-ray 2.1 A p53779 464 52..396 +4zau pdb AZD9291 complex with wild type EGFR x-ray 2.8 A p00533 1210 708..1003 +4zeg pdb Crystal structure of TTK kinase domain in complex with a pyrazolopyrimidine inhibitor x-ray 2.33 A p33981 857 516..792 +4zhx pdb Novel binding site for allosteric activation of AMPK x-ray 2.99 A;C p54646;p54646 552;552 ; 13..269;13..269 +4zim pdb CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH A 9H-CARBAZOLE-1-CARBOXAMIDE INHIBITOR x-ray 2.65 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +4zji pdb PAK1 in complex with 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine x-ray 1.99 A;B;C;D q13153;q13153;q13153;q13153 545;545;545;545 ;;; 261..522;261..522;261..522;261..522 +4zjj pdb PAK1 in complex with (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide x-ray 2.2 A;B;C;D q13153;q13153;q13153;q13153 545;545;545;545 ;;; 261..522;261..522;261..522;261..522 +4zjv pdb crystal structure of EGFR kinase domain in complex with Mitogen-inducible gene 6 protein x-ray 2.7 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +4zk5 pdb MAP4K4 in complex with inhibitor GNE-495 x-ray 2.89 A;B o95819;o95819 1239;1239 ; 24..290;24..290 +4zlo pdb Serine/threonine-protein kinase PAK1 complexed with a dibenzodiazepine: identification of an allosteric site on PAK1 x-ray 2.5 A;B q13153;q13153 545;545 ; 261..522;261..522 +4zly pdb Crystal Structure of Bruton's Tyrosine Kinase bound to a Cinnoline Fragment x-ray 1.65 A q06187 659 382..648 +4zlz pdb Crystal Structure of Bruton's Tyrosine Kinase in complex with a substituted Cinnoline x-ray 2 A q06187 659 382..648 +4zme pdb Crystal Structure of the Alpha-kinase Domain of Myosin-II Heavy Chain Kinase A in Complex with Adenosine x-ray 1.98 A;B p42527;p42527 1146;1146 ; 551..805;551..805 +4zmf pdb Phosphorylated Aspartate in the Crystal Structure of the Alpha-kinase domain of Myosin-II Heavy Chain Kinase A x-ray 2.39 A;B p42527;p42527 1146;1146 ; 551..805;551..805 +4zog pdb VX-680/MK-0457 binds to human ABL1 also in inactive DFG conformations. x-ray 2.3 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +4zop pdb Co-crystal Structure of Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitor x-ray 2.62 A p42336 1068 699..1060 +4zp5 pdb MAP4K4 in complex with inhibitor x-ray 2.29 A;B o95819;o95819 1239;1239 ; 24..290;24..290 +4zs0 pdb Human Aurora A catalytic domain bound to SB-6-OH x-ray 3 A o14965 403 120..386 +4zs4 pdb Crystal Structure of the Inactive Alpha-kinase Domain of Myosin-II Heavy Chain Kinase A (D756A) Complexed with ATP x-ray 2.4 A;B p42527;p42527 1146;1146 ; 551..805;551..805 +4zsa pdb Crystal structure of FGFR1 kinase domain in complex with 7n x-ray 2 A;B p11362;p11362 822;822 ; 468..754;468..754 +4zse pdb Crystal structure of EGFR 696-1022 T790M/V948R, crystal form II x-ray 1.97 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +4zsg pdb MITOGEN ACTIVATED PROTEIN KINASE 7 IN COMPLEX WITH INHIBITOR x-ray 1.79 A q13164 816 48..356 +4zsj pdb MITOGEN ACTIVATED PROTEIN KINASE 7 IN COMPLEX WITH INHIBITOR x-ray 2.48 A q13164 816 48..356 +4zsl pdb MITOGEN ACTIVATED PROTEIN KINASE 7 IN COMPLEX WITH INHIBITOR x-ray 2.25 A q13164 816 48..356 +4zth pdb Structure of human p38aMAPK-arylpyridazinylpyridine fragment complex used in inhibitor discovery x-ray 2.15 A q16539 360 9..349 +4ztl pdb Irak4-inhibitor co-structure x-ray 2.39 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +4ztm pdb Irak4-inhibitor co-structure x-ray 2.66 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +4ztn pdb Irak4-inhibitor co-structure x-ray 2.23 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +4ztq pdb Human Aurora A catalytic domain bound to FK932 x-ray 2.8 A o14965 403 120..386 +4ztr pdb Human Aurora A catalytic domain bound to FK1141 x-ray 2.85 A o14965 403 120..386 +4zts pdb Human Aurora A catalytic domain bound to FK1142 x-ray 2.9 A o14965 403 120..386 +4zxt pdb Complex of ERK2 with catechol x-ray 2 A p28482 360 19..322 +4zy4 pdb Crystal structure of P21 activated kinase 1 in complex with an inhibitor compound 4 x-ray 2.6 A;B q13153;q13153 545;545 ; 261..522;261..522 +4zy5 pdb Crystal Structure of p21-activated kinase 1 in complex with an inhibitor compound 17 x-ray 2.35 A;B q13153;q13153 545;545 ; 261..522;261..522 +4zy6 pdb Crystal structure of P21-activated kinase 1 in complex with an inhibitor compound 29 x-ray 2.15 A;B q13153;q13153 545;545 ; 261..522;261..522 +4zzm pdb Human ERK2 in complex with an irreversible inhibitor x-ray 1.89 A p28482 360 19..322 +4zzn pdb Human ERK2 in complex with an inhibitor x-ray 1.33 A p28482 360 19..322 +4zzo pdb Human ERK2 in complex with an irreversible inhibitor x-ray 1.63 A p28482 360 19..322 +5a14 pdb Human CDK2 with type II inhibitor x-ray 2 A p24941 298 1..292 +5a3x pdb DYRK1A in complex with hydroxy benzothiazole fragment x-ray 2.26 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +5a46 pdb FGFR1 in complex with dovitinib x-ray 2.63 A;B p11362;p11362 822;822 ; 468..754;468..754 +5a4c pdb FGFR1 ligand complex x-ray 2.09 A;B p11362;p11362 822;822 ; 468..754;468..754 +5a4e pdb DYRK1A in complex with methoxy benzothiazole fragment x-ray 2.68 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +5a4l pdb DYRK1A IN COMPLEX WITH FLUORO BENZOTHIAZOLE FRAGMENT x-ray 2.73 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +5a4q pdb DYRK1A IN COMPLEX WITH CHLORO BENZOTHIAZOLE FRAGMENT x-ray 2.37 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +5a4t pdb DYRK1A IN COMPLEX WITH NITRILE BENZOTHIAZOLE FRAGMENT x-ray 2.15 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +5a54 pdb DYRK1A IN COMPLEX WITH NITRO BENZOTHIAZOLE FRAGMENT x-ray 2.63 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +5a6n pdb Crystal structure of human death associated protein kinase 3 (DAPK3) in complex with compound 2 x-ray 1.7 A;B o43293;o43293 454;454 ; 6..313;6..313 +5a6o pdb Crystal structure of the apo form of the unphosphorylated human death associated protein kinase 3 (DAPK3) x-ray 1.6 A;B o43293;o43293 454;454 ; 6..313;6..313 +5a9u pdb Structure of C1156Y Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). x-ray 1.6 A q9um73 1620 1089..1381 +5aa8 pdb Structure of C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). x-ray 1.86 A q9um73 1620 1089..1381 +5aa9 pdb Structure of L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). x-ray 1.93 A q9um73 1620 1089..1381 +5aaa pdb Structure of L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib x-ray 1.73 A q9um73 1620 1089..1381 +5aab pdb Structure of C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib x-ray 2.2 A q9um73 1620 1089..1381 +5aac pdb Structure of C1156Y Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib x-ray 1.7 A q9um73 1620 1089..1381 +5aad pdb Aurora A kinase bound to an imidazopyridine inhibitor (7a) x-ray 3.1 A o14965 403 120..386 +5aae pdb Aurora A kinase bound to an imidazopyridine inhibitor (14d) x-ray 3.11 A o14965 403 120..386 +5aaf pdb Aurora A kinase bound to an imidazopyridine inhibitor (14a) x-ray 2.78 A o14965 403 120..386 +5aag pdb Aurora A kinase bound to an imidazopyridine inhibitor (14b) x-ray 2.85 A o14965 403 120..386 +5acb pdb Crystal Structure of the Human Cdk12-Cyclink Complex x-ray 2.7 C;D q9nyv4;q9nyv4 1490;1490 ; 721..1024;721..1024 +5ack pdb Human PDK1 Kinase Domain in Complex with Allosteric Compound 7 Bound to the PIF-Pocket x-ray 1.24 A o15530 556 79..400 +5ae8 pdb Crystal structure of mouse PI3 kinase delta in complex with GSK2269557 x-ray 2.42 A o35904 1043 677..1032 +5ae9 pdb Crystal structure of mouse PI3 kinase delta in complex with GSK2292767 x-ray 2.44 A o35904 1043 677..1032 +5aep pdb Novel pyrrole carboxamide inhibitors of JAK2 as potential treatment of myeloproliferative disorders x-ray 1.95 A o60674 1132 522..814,842..1119 +5afv pdb Pharmacophore-based virtual screening to discover new active compounds for human choline kinase alpha1. x-ray 2.25 A;B p35790;p35790 457;457 ; 82..455;82..455 +5aik pdb Human DYRK1A in complex with LDN-211898 x-ray 2.7 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +5air pdb Structural analysis of mouse GSK3beta fused with LRP6 peptide. x-ray 2.53 A;B o75581;q9wv60 1613;420 ; ;55..377 +5ajq pdb Human LOK (STK10) in complex with Bosutinib x-ray 2.2 A;B o94804;o94804 968;968 ; 31..302;31..302 +5am6 pdb Native FGFR1 with an inhibitor x-ray 1.96 A;B p11362;p11362 822;822 ; 468..754;468..754 +5am7 pdb FGFR1 mutant with an inhibitor x-ray 1.957 A;B p11362;p11362 822;822 ; 468..754;468..754 +5amn pdb The Discovery of 2-Substituted Phenol Quinazolines as Potent and Selective RET Kinase Inhibitors x-ray 2.57 A p07949 1114 699..1005 +5and pdb Crystal structure of CDK2 in complex with 2-imidazol-1-yl-1H- benzimidazole processed with the CrystalDirect automated mounting and cryo-cooling technology x-ray 2.3 A p24941 298 1..292 +5ane pdb Crystal structure of CDK2 in complex with 6-methoxy-7H-purine processed with the CrystalDirect automated mounting and cryo-cooling technology x-ray 1.7 A p24941 298 1..292 +5ang pdb Crystal structure of CDK2 in complex with 7-hydroxy-4-(morpholinomethyl)chromen-2-one processed with the CrystalDirect automated mounting and cryo-cooling technology x-ray 1.9 A p24941 298 1..292 +5ani pdb Crystal structure of CDK2 in complex with 6-chloro-7H-purine processed with the CrystalDirect automated mounting and cryo-cooling technology x-ray 1.9 A p24941 298 1..292 +5anj pdb Crystal structure of CDK2 in complex with N-(9H-purin-6-yl)thiophene- 2-carboxamide processed with the CrystalDirect automated mounting and cryo-cooling technology x-ray 1.6 A p24941 298 1..292 +5ank pdb Crystal structure of CDK2 in complex with 2,4,6-trioxo-1-phenyl- hexahydropyrimidine-5-carboxamide processed with the CrystalDirect automated mounting and cryo-cooling technology x-ray 1.9 A p24941 298 1..292 +5anl pdb Crystal structure of VPS34 in complex with (2S)-8-((3R)-3- Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3, 4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one, processed with the CrystalDirect automated mounting and cryo-cooling technology x-ray 2.7 A q8neb9 887 538..883 +5ano pdb Crystal structure of CDK2 processed with the CrystalDirect automated mounting and cryo-cooling technology x-ray 1.7 A p24941 298 1..292 +5ap0 pdb Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. x-ray 2.15 A p33981 857 516..792 +5ap1 pdb Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. x-ray 2.05 A p33981 857 516..792 +5ap2 pdb Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. x-ray 2.8 A p33981 857 516..792 +5ap3 pdb Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. x-ray 2.7 A p33981 857 516..792 +5ap4 pdb Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. x-ray 2.85 A p33981 857 516..792 +5ap5 pdb Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. x-ray 2.8 A p33981 857 516..792 +5ap6 pdb Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. x-ray 2.1 A p33981 857 516..792 +5ap7 pdb Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. x-ray 2.45 A p33981 857 516..792 +5ar2 pdb RIP2 Kinase Catalytic Domain (1 - 310) x-ray 2.44 A;B o43353;o43353 540;540 ; 11..297;11..297 +5ar3 pdb RIP2 Kinase Catalytic Domain (1 - 310) complex with AMP-PCP x-ray 3.23 A;B o43353;o43353 540;540 ; 11..297;11..297 +5ar4 pdb RIP2 Kinase Catalytic Domain (1 - 310) complex with SB-203580 x-ray 2.7 A;B o43353;o43353 540;540 ; 11..297;11..297 +5ar5 pdb RIP2 Kinase Catalytic Domain (1 - 310) complex with Benzimidazole x-ray 2.66 A;B o43353;o43353 540;540 ; 11..297;11..297 +5ar7 pdb RIP2 Kinase Catalytic Domain (1 - 310) complex with Biaryl Urea x-ray 2.71 A;B o43353;o43353 540;540 ; 11..297;11..297 +5ar8 pdb RIP2 Kinase Catalytic Domain (1 - 310) complex with Biphenylsulfonamide x-ray 2.79 A;B o43353;o43353 540;540 ; 11..297;11..297 +5aut pdb Crystal structure of DAPK1 in complex with ANS. x-ray 1.7 A p53355 1430 6..291 +5auu pdb Crystal structure of DAPK1 in complex with luteolin. x-ray 1.7 A p53355 1430 6..291 +5auv pdb Crystal structure of DAPK1 in complex with apigenin. x-ray 1.5 A p53355 1430 6..291 +5auw pdb Crystal structure of DAPK1 in complex with quercetin. x-ray 1.5 A p53355 1430 6..291 +5aux pdb Crystal structure of DAPK1 in complex with kaempferol. x-ray 1.5 A p53355 1430 6..291 +5auy pdb Crystal structure of DAPK1 in complex with morin. x-ray 2 A p53355 1430 6..291 +5auz pdb Crystal structure of DAPK1 in complex with genistein. x-ray 1.6 A p53355 1430 6..291 +5av0 pdb Crystal structure of DAPK1 in complex with 7,3',4'-trihydroxyisoflavone. x-ray 1.85 A p53355 1430 6..291 +5av1 pdb Crystal structure of DAPK1 in the presence of bromide ions. x-ray 1.5 A p53355 1430 6..291 +5av2 pdb Crystal structure of DAPK1-kaempferol complex in the presence of bromide ions. x-ray 1.502 A p53355 1430 6..291 +5av3 pdb Crystal structure of DAPK1-kaempferol complex in the presence of iodide ions. x-ray 1.9 A p53355 1430 6..291 +5av4 pdb Crystal structure of DAPK1-genistein complex in the presence of bromide ions. x-ray 1.4 A p53355 1430 6..291 +5awm pdb The Crystal Structure of JNK from Drosophila melanogaster Reveals an Evolutionarily Conserved Topology with that of Mammalian JNK Proteins. x-ray 1.79 A p92208 372 13..357 +5ax3 pdb Crystal structure of ERK2 complexed with allosteric and ATP-competitive inhibitors. x-ray 2.984 A p28482 360 19..322 +5ax9 pdb Crystal structure of the kinase domain of human TRAF2 and NCK-interacting protein kinase in complex with compund 9 x-ray 2.4 A;B;C q9uke5;q9uke5;q9uke5 1360;1360;1360 ;; 24..290;24..290;24..290 +5b0x pdb Crystal structure of the CK2a/benzoic acid derivative complex x-ray 2.3 A p68400 391 5..328 +5b2k pdb A crucial role of Cys218 in the stabilization of an unprecedented auto-inhibition form of MAP2K7 x-ray 2.75 A o14733 419 113..384 +5b2l pdb A crucial role of Cys218 in the stabilization of an unprecedented auto-inhibition form of MAP2K7 x-ray 2.1 A o14733 419 113..384 +5b2m pdb A crucial role of Cys218 in the stabilization of an unprecedented auto-inhibition form of MAP2K7 x-ray 3.06 A o14733 419 113..384 +5b7v pdb Human FGFR1 kinase in complex with CH5183284 x-ray 2.15 A;B p11362;p11362 822;822 ; 468..754;468..754 +5bml pdb ROCK 1 bound to a pyridine thiazole inhibitor x-ray 2.95 A;B q13464;q13464 1354;1354 ; 73..413;73..413 +5bmm pdb Src in complex with DNA-templated macrocyclic inhibitor MC25b x-ray 2.5 A;B ; ; ; ; +5bms pdb Crystal structure of P21-activated kinase 4 in complex with an inhibitor compound 29 x-ray 2.903 A o96013 591 323..578 +5bnj pdb CDK8/CYCC IN COMPLEX WITH 8-{3-Chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyridin- 4-yl}-2,8-diaza-spiro[4.5]decan-1-one x-ray 2.64 A p49336 464 25..341 +5bpy pdb Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide x-ray 2.31 A;B q06187;q06187 659;659 ; 382..648;382..648 +5bq0 pdb Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide x-ray 1.57 A q06187 659 382..648 +5bue pdb ERK2 complexed with N-benzylpyridone tetrahydroazaindazole x-ray 2.4 A p28482 360 19..322 +5bui pdb ERK2 complexed with 2-pyridiyl tetrahydroazaindazole x-ray 2.12 A p28482 360 19..322 +5buj pdb ERK2 complexed with a N-H tetrahydroazaindazole x-ray 1.85 A p28482 360 19..322 +5bvd pdb Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase x-ray 1.9 A p28482 360 19..322 +5bve pdb Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase x-ray 2 A p28482 360 19..322 +5bvf pdb Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase x-ray 1.9 A p28482 360 19..322 +5bvk pdb Fragment-based discovery of potent and selective DDR1/2 inhibitors x-ray 2.29 A q08345 913 603..904 +5bvn pdb Fragment-based discovery of potent and selective DDR1/2 inhibitors x-ray 2.21 A q08345 913 603..904 +5bvo pdb Fragment-based discovery of potent and selective DDR1/2 inhibitors x-ray 1.98 A q08345 913 603..904 +5bvw pdb Fragment-based discovery of potent and selective DDR1/2 inhibitors x-ray 1.94 A q08345 913 603..904 +5bx0 pdb An Automated Microscale Thermophoresis Screening Approach for Fragment-Based Lead Discovery x-ray 2.93 A q02750 393 63..365 +5bx6 pdb PKA in complex with a halogenated phthalazinone fragment compound. x-ray 1.89 A p17612 351 30..339 +5bx7 pdb PKA in complex with a benzothiophene fragment compound. x-ray 1.89 A p17612 351 30..339 +5byl pdb Aminoglycoside Phosphotransferase (2'')-Ia (CTD of AAC(6')-Ie/APH(2'')-Ia) in complex with GMPPCP and Magnesium x-ray 2.15 A;B;C;D p0a0c1;p0a0c1;p0a0c1;p0a0c1 479;479;479;479 ;;; 192..432;192..432;192..432;192..432 +5byy pdb ERK5 IN COMPLEX WITH SMALL MOLECULE x-ray 2.79 A q13164 816 48..356 +5byz pdb ERK5 in complex with small molecule x-ray 1.65 A q13164 816 48..356 +5c01 pdb Crystal Structure of kinase x-ray 2.15 A;B p29597;p29597 1187;1187 ; 576..879,887..1166;576..879,887..1166 +5c03 pdb Crystal Structure of kinase x-ray 1.9 A;B p29597;p29597 1187;1187 ; 576..879,887..1166;576..879,887..1166 +5c1q pdb Serine/threonine-protein kinase pim-1 x-ray 3 B p11309 313 36..296 +5c26 pdb Crystal structure of SYK in complex with compound 1 x-ray 1.95 A +5c27 pdb Crystal structure of SYK in complex with compound 2 x-ray 2.15 A +5c46 pdb Crystal structure of an engineered construct of phosphatidylinositol 4 kinase III beta in complex with GTP gamma S loaded Rab11 x-ray 2.65 E q9ubf8 816 325..810 +5c4g pdb Crystal structure of an engineered construct of phosphatidylinositol 4 kinase III beta with the inhibitor BQR695 in complex with GDP loaded Rab11 x-ray 3.2 E q9ubf8 816 325..810 +5c4k pdb "APH(2"")-IVa in complex with GET (G418) at room temperature" x-ray 3.05 A;B o68183;o68183 301;301 ; 3..264;3..264 +5c4l pdb "Conformational alternate of sisomicin in complex with APH(2"")-IVa" x-ray 2.35 A;B o68183;o68183 301;301 ; 3..264;3..264 +5c8k pdb "EGFR kinase domain mutant ""TMLR"" with compound 1" x-ray 3 A p00533 1210 708..1003 +5c8m pdb "EGFR kinase domain mutant ""TMLR"" with compound 17" x-ray 2.9 A p00533 1210 708..1003 +5c8n pdb "EGFR kinase domain mutant ""TMLR"" with compound 23" x-ray 2.401 A p00533 1210 708..1003 +5c9c pdb CRYSTAL STRUCTURE OF BRAF(V600E) IN COMPLEX WITH LY3009120 COMPND x-ray 2.7 A;B p15056;p15056 766;766 ; 449..717;449..717 +5cal pdb "EGFR kinase domain mutant ""TMLR"" with compound 24" x-ray 2.7 A p00533 1210 708..1003 +5can pdb "EGFR kinase domain mutant ""TMLR"" with compound 27" x-ray 2.8 A p00533 1210 708..1003 +5cao pdb "EGFR kinase domain mutant ""TMLR"" with compound 29" x-ray 2.6 A p00533 1210 708..1003 +5cap pdb "EGFR kinase domain mutant ""TMLR"" with compound 30" x-ray 2.4 A p00533 1210 708..1003 +5caq pdb "EGFR kinase domain mutant ""TMLR"" with compound 33" x-ray 2.5 A p00533 1210 708..1003 +5cas pdb "EGFR kinase domain mutant ""TMLR"" with compound 41a" x-ray 2.1 A p00533 1210 708..1003 +5cau pdb "EGFR kinase domain mutant ""TMLR"" with compound 41b" x-ray 2.25 A p00533 1210 708..1003 +5cav pdb EGFR kinase domain with compound 41a x-ray 2.73 A p00533 1210 708..1003 +5ce3 pdb The Yersinia YopO - actin complex with MgADP x-ray 2.93 B;D q93kq6;q93kq6 729;729 ; 151..407;151..407 +5cei pdb Crystal structure of CDK8:Cyclin C complex with compound 22 x-ray 2.24 A p49336 464 25..341 +5cek pdb Pseudokinase domain of Human Tribbles Homolog 1 x-ray 2.8 A q96ru8 372 105..341 +5cem pdb Pseudokinase and C-terminal extension of Human Tribbles Homolog 1 x-ray 2.1 A q96ru8 372 105..341 +5cen pdb Crystal structure of DLK (kinase domain) x-ray 1.7 A q12852 859 104..364 +5ceo pdb DLK in complex with inhibitor 2-((6-(3,3-difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinonitrile x-ray 2.28 A q12852 859 104..364 +5cep pdb DLK in complex with inhibitor N-(1-isopropyl-5-(piperidin-4-yl)-1H-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine x-ray 1.99 A q12852 859 104..364 +5ceq pdb DLK in complex with inhibitor 2-((1-cyclopentyl-5-(1-(oxetan-3-yl)piperidin-4-yl)-1H-pyrazol-3-yl)amino)isonicotinonitrile x-ray 1.911 A q12852 859 104..364 +5cf4 pdb CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE x-ray 2.38 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +5cf5 pdb CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-7-[(DIMETHYL-1,3-THIAZOL-2-YL)AMINO]-10-ETHYL-3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.02,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE x-ray 2.45 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +5cf6 pdb CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-[(2S)-2,3-DIHYDROXYPROPYL]-3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO [7.3.0.02,6]DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE x-ray 2.5 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +5cf8 pdb CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE x-ray 1.8 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +5ci6 pdb Crystal structure of Arabidopsis thaliana MPK6 x-ray 3 A;B q39026;q39026 395;395 ; 68..356;68..356 +5ci7 pdb Structure of ULK1 bound to a selective inhibitor x-ray 1.74 A o75385 1050 16..325 +5ckw pdb Crystal structure of LegK4_AMPPNP Kinase x-ray 2.49 A;B q5wzw9;q5wzw9 961;961 ; 84..281;84..281 +5clp pdb Crystal Structure of CK2alpha with 3,4-dichlorophenethylamine bound x-ray 1.684 A;B p68400;p68400 391;391 ; 5..328;5..328 +5clr pdb Crystal structure of LegK4_APO Kinase x-ray 3.706 A;B q5wzw9;q5wzw9 961;961 ; 84..281;84..281 +5cnn pdb Crystal structure of the EGFR kinase domain mutant I682Q x-ray 1.9 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +5cno pdb Crystal structure of the EGFR kinase domain mutant V924R x-ray 1.55 A;B;X p00533;p00533;p00533 1210;1210;1210 ;; 708..1003;708..1003;708..1003 +5cqu pdb Monoclinic Complex Structure of Protein Kinase CK2 Catalytic Subunit with a Benzotriazole-Based Inhibitor Generated by click-chemistry x-ray 2.35 A p68400 391 5..328 +5cqw pdb Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with a Benzotriazole-Based Inhibitor Generated by click-chemistry x-ray 2.65 A;B p68400;p68400 391;391 ; 5..328;5..328 +5cs6 pdb Crystal Structure of CK2alpha with Compound 3 bound x-ray 1.88 A;B p68400;p68400 391;391 ; 5..328;5..328 +5csh pdb Crystal Structure of CK2alpha with Compound 4 bound x-ray 1.59 A;B p68400;p68400 391;391 ; 5..328;5..328 +5csp pdb Crystal Structure of CK2alpha with Compound 5 bound x-ray 1.5 A p68400 391 5..328 +5csv pdb Crystal Structure of CK2alpha with Compound 6 bound x-ray 1.375 A p68400 391 5..328 +5csw pdb B-RAF in complex with Dabrafenib x-ray 2.66 A;B p15056;p15056 766;766 ; 449..717;449..717 +5csx pdb CRYSTAL STRUCTURE OF B-RAF IN COMPLEX WITH BI 882370 x-ray 2.51 A p15056 766 449..717 +5ct0 pdb Crystal structure of CK2alpha with 3-(3-chloro-4-(phenyl)benzylamino)propan-1-ol bound x-ray 2.008 A;B p68400;p68400 391;391 ; 5..328;5..328 +5ct7 pdb BRAF in Complex with RAF265 x-ray 3.17 A;B p15056;p15056 766;766 ; 449..717;449..717 +5ctp pdb Crystal structure of CK2alpha with N-(3-(3-chloro-4-(phenyl)benzylamino)propyl)acetamide bound x-ray 2.033 A;B p68400;p68400 391;391 ; 5..328;5..328 +5cu0 pdb Crystal structure of CK2alpha with 2-hydroxy-5-methylbenzoic acid and N-(3-(3-chloro-4-(phenyl)benzylamino)propyl)acetamide bound x-ray 2.18 A;B p68400;p68400 391;391 ; 5..328;5..328 +5cu2 pdb Crystal structure of CK2alpha with 2-hydroxy-5-methylbenzoic acid and (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoat bound x-ray 1.705 A;B p68400;p68400 391;391 ; 5..328;5..328 +5cu3 pdb Crystal structure of CK2alpha bound to CAM4066 x-ray 1.787 A;B p68400;p68400 391;391 ; 5..328;5..328 +5cu4 pdb Crystal structure of CK2alpha bound to CAM4066 x-ray 1.56 A p68400 391 5..328 +5cu6 pdb Crystal Structure of CK2alpha x-ray 1.36 A p68400 391 5..328 +5cvf pdb Crystal Structure of CK2alpha with Compound 5 bound x-ray 1.63 A p68400 391 5..328 +5cvg pdb Crystal Structure of CK2alpha with a novel closed conformation of the aD loop x-ray 1.25 A p68400 391 5..328 +5cvh pdb Crystal Structure of CK2alpha x-ray 1.848 A;B p68400;p68400 391;391 ; 5..328;5..328 +5cwz pdb Crystal structure of the kinase domain of human TRAF2 and NCK-interacting protein kinase x-ray 2.9 A;B;C q9uke5;q9uke5;q9uke5 1360;1360;1360 ;; 24..290;24..290;24..290 +5cx9 pdb Crystal structure of CK2alpha with (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoate bound x-ray 1.732 A;B p68400;p68400 391;391 ; 5..328;5..328 +5cxh pdb SYK catalytic domain complexed with a potent orally bioavailable thiazole inhibitor x-ray 1.9 A p43405 635 375..627 +5cxz pdb SYK catalytic domain complexed with naphthyridine inhibitor x-ray 1.7 A p43405 635 375..627 +5cy3 pdb SYK catalytic domain complexed with a potent and orally bioavailable benzisothiazole inhibitor x-ray 1.76 A p43405 635 375..627 +5cyi pdb CDK2/Cyclin A covalent complex with 6-(cyclohexylmethoxy)-N-(4-(vinylsulfonyl)phenyl)-9H-purin-2-amine (NU6300) x-ray 2 A;C p24941;p24941 298;298 ; 1..292;1..292 +5cyz pdb Structure of S. cerevisiae Hrr25:Mam1 complex, form 1 x-ray 1.841 A p29295 494 6..290 +5czh pdb EGFR L858R MUTANT IN COMPLEX WITH AN OPTIMAL PEPTIDE SUBSTRATE x-ray 2.8 A +5czi pdb EGFR L858R MUTANT IN COMPLEX WITH A SHC PEPTIDE SUBSTRATE x-ray 2.6 A p00533 1210 708..1003 +5czo pdb Structure of S. cerevisiae Hrr25:Mam1 complex, form 2 x-ray 2.894 A;B p29295;p29295 494;494 ; 6..290;6..290 +5d10 pdb Kinase domain of cSrc in complex with RL236 x-ray 2.7 A;B p00523;p00523 533;533 ; 256..526;256..526 +5d11 pdb Kinase domain of cSrc in complex with RL235 x-ray 2.3 A;B p00523;p00523 533;533 ; 256..526;256..526 +5d12 pdb Kinase domain of cSrc in complex with RL40 x-ray 3 A;B p00523;p00523 533;533 ; 256..526;256..526 +5d1j pdb CRYSTAL STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2-WT) COMPLEX WITH N-[5-[[[5-(1,1-DIMETHYLETHYL)-2-OXAZOLYL] METHYL]THIO]-2-THIAZOLYL]-4-PIPERIDINECARBOXAMIDE (BMS-387032) x-ray 1.8 A p24941 298 1..292 +5d41 pdb EGFR kinase domain in complex with mutant selective allosteric inhibitor x-ray 2.31 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +5d7a pdb Crystal structure of the kinase domain of TRAF2 and NCK-interacting protein kinase with NCB-0846 x-ray 2.9 A;B;C q9uke5;q9uke5;q9uke5 1360;1360;1360 ;; 24..290;24..290;24..290 +5d7v pdb Crystal structure of PTK6 kinase domain x-ray 2.33 A;B;C;D q13882;q13882;q13882;q13882 451;451;451;451 ;;; 173..439;173..439;173..439;173..439 +5d9h pdb Crystal structure of SPAK (STK39) dimer in the basal activity state x-ray 3.1 A;B q9z1w9;q9z1w9 556;556 ; 65..367;65..367 +5d9k pdb Rsk2 N-terminal Kinase in Complex with BI-D1870 x-ray 2.55 A;B p51812;p51812 740;740 ; 66..390,402..717;66..390,402..717 +5d9l pdb Rsk2 N-terminal Kinase in Complex with bis-phenol pyrazole x-ray 2.15 A p51812 740 66..390,402..717 +5da3 pdb Crystal structure of PTK6 Kinase domain with inhibitor x-ray 1.7 A q13882 451 173..439 +5dbx pdb Crystal structure of murine SPAK(T243D) in complex with AMPPNP x-ray 2.5 A;B q9z1w9;q9z1w9 556;556 ; 65..367;65..367 +5de2 pdb Structural mechanism of Nek7 activation by Nek9-induced dimerisation x-ray 2.78 A;B q8tdx7;q8tdx7 302;302 ; 18..290;18..290 +5dew pdb Crystal structure of PAK1 in complex with an inhibitor compound 5 x-ray 1.9 A;B q13153;q13153 545;545 ; 261..522;261..522 +5dey pdb Crystal structure of PAK1 in complex with an inhibitor compound G-5555 x-ray 2.1 A;B q13153;q13153 545;545 ; 261..522;261..522 +5dfp pdb Crystal structure of PAK1 in complex with an inhibitor compound FRAX1036 x-ray 2.2 A q13153 545 261..522 +5dfz pdb Structure of Vps34 complex II from S. cerevisiae. x-ray 4.4 B;C ; ; ; ; +5dg5 pdb CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET IN COMPLEX WITH ALTIRATINIB ANALOG DP-4157 x-ray 2.6 A;B p08581;p08581 1390;1390 ; 1079..1341;1079..1341 +5dgz pdb Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors x-ray 2.502 A p11309 313 36..296 +5dh3 pdb Crystal structure of MST2 in complex with XMU-MP-1 x-ray 2.468 A;B q13188;q13188 491;491 ; 24..287;24..287 +5dhj pdb PIM1 in complex with Cpd4 (3-methyl-5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridine) x-ray 2.457 A p11309 313 36..296 +5di1 pdb MAP4K4 in complex with an inhibitor x-ray 2.9 A;B o95819;o95819 1239;1239 ; 24..290;24..290 +5dia pdb PIM1 in complex with Cpd36 ((1S,3S)-N1-(6-(5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)cyclohexane-1,3-diamine) x-ray 1.964 A p11309 313 36..296 +5dls pdb Identification of Novel, in vivo Active Chk1 Inhibitors Utilizing Structure Guided Drug Design x-ray 2.15 A o14757 476 6..317 +5dmz pdb Structure of human Bub1 kinase domain phosphorylated at Ser969 x-ray 2.4 A;B o43683;o43683 1085;1085 ; 789..1061;789..1061 +5dn3 pdb Aurora A in complex with ATP and AA35. x-ray 2.05 A o14965 403 120..386 +5dnr pdb Aurora A Kinase in complex with ATP in space group P41212 x-ray 1.95 A o14965 403 120..386 +5dos pdb Aurora A Kinase in Complex with AA35 and ATP in Space Group P6122 x-ray 2.98 A o14965 403 120..386 +5dpv pdb Aurora A Kinase in Complex with AA35 and JNJ-7706621 in Space Group P6122 x-ray 2.285 A o14965 403 120..386 +5dr2 pdb Aurora A Kinase in Complex with AA30 and ATP in Space Group P6122 x-ray 2.46 A o14965 403 120..386 +5dr6 pdb Aurora A Kinase in Complex with AA30 and JNJ-7706621 in Space Group P6122 x-ray 2.534 A o14965 403 120..386 +5dr9 pdb Aurora A Kinase in Complex with AA29 and JNJ-7706621 in Space Group P6122 x-ray 2.47 A o14965 403 120..386 +5drb pdb Crystal structure of WNK1 in complex with WNK463 x-ray 1.65 A q9jih7 2126 226..480 +5drd pdb Aurora A Kinase in Complex with ATP in Space Group P6122 x-ray 2.13 A o14965 403 120..386 +5dt0 pdb Aurora A Kinase in Complex with JNJ-7706621 in Space Group P6122 x-ray 2.15 A o14965 403 120..386 +5dt3 pdb Aurora A Kinase in Complex with ATP in Space Group P6122 x-ray 2.33 A o14965 403 120..386 +5dt4 pdb Aurora A Kinase in Complex with AA35 and ATP in Space Group P6122 x-ray 2.86 A o14965 403 120..386 +5dvr pdb Crystal Structure of TgCDPK1 From Toxoplasma Gondii complexed with GW780159X x-ray 2.4 A q9bjf5 507 35..330 +5dwr pdb Identification of N-(4-((1R,3S,5S)-3-amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1,2 and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies x-ray 2 A p11309 313 36..296 +5dxh pdb p110alpha/p85alpha with compound 5 x-ray 3 A;D p42336;p42336 1068;1068 ; 699..1060;699..1060 +5dxt pdb p110alpha with GDC-0326 x-ray 2.25 A p42336 1068 699..1060 +5dxu pdb p110delta/p85alpha with GDC-0326 x-ray 2.64 A o00329 1044 678..1033 +5dyj pdb Mysosin heavy chain kinase A catalytic domain mutant - D663A x-ray 2.5 A;B p42527;p42527 1146;1146 ; 551..805;551..805 +5dyk pdb Crystal structure of the cGMP-dependent protein kinase PKG from Plasmodium falciparum - Apo form x-ray 2.45 A q8i719 853 525..821 +5dyl pdb Crystal structure of the cGMP-dependent protein kinase PKG from Plasmodium Vivax - Apo form x-ray 2.4 A a5k0n4 846 517..813 +5dzc pdb Crystal structure of the cGMP-dependent protein kinase PKG from Plasmodium Vivax - AMPPNP bound x-ray 2.3 A a5k0n4 846 517..813 +5e1e pdb Human JAK1 kinase in complex with compound 30 at 2.30 Angstroms resolution x-ray 2.3 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +5e1s pdb The Crystal structure of INSR Tyrosine Kinase in complex with the Inhibitor BI 885578 x-ray 2.264 A p06213 1382 996..1290 +5e4h pdb Crystal Structure of Apoenzyme Alpha-kinase Domain of Myosin-II Heavy Chain Kinase A x-ray 2.9 A;B;C;D;E;F;G;H p42527;p42527;p42527;p42527;p42527;p42527;p42527;p42527 1146;1146;1146;1146;1146;1146;1146;1146 ;;;;;;; 551..805;551..805;551..805;551..805;551..805;551..805;551..805;551..805 +5e7r pdb Crystal structure of TL10-81 bound to TAK1-TAB1 x-ray 2.11 A q15750 504 +5e8s pdb TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (WT) x-ray 1.45 A p36897 503 180..492 +5e8t pdb TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) x-ray 1.7 A p36897 503 180..492 +5e8u pdb TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D,I211V,Y249F,S280T, Y282F,S287N,A350C,L352F) x-ray 2.03 A p36897 503 180..492 +5e8v pdb TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN (E431A,R433A,E485A,K488A,R493A,R495A) x-ray 1.69 A p37173 567 244..537 +5e8w pdb TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH STAUROSPORINE x-ray 1.86 A p36897 503 180..492 +5e8x pdb TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D,I211V,Y249F,S280T, Y282F,S287N,A350C,L352F) IN COMPLEX WITH STAUROSPORINE x-ray 1.45 A p36897 503 180..492 +5e8y pdb TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN (E431A,R433A,E485A,K488A,R493A,R495A) IN COMPLEX WITH STAUROSPORINE x-ray 2.05 A p37173 567 244..537 +5e8z pdb TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH 3-AMINO-6-[4-(2-HYDROXYETHYL)PHENYL]-N-[4-(MORPHOLIN-4-YL)PYRIDIN-3-YL]PYRAZINE-2-CARBOXAMIDE x-ray 1.51 A p36897 503 180..492 +5e90 pdb TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D,I211V,Y249F, S280T,Y282F,S287N,A350C,L352F) IN COMPLEX WITH 3-AMINO-6- [4-(2-HYDROXYETHYL)PHENYL]-N-[4-(MORPHOLIN-4-YL)PYRIDIN-3-YL]PYRAZINE-2-CARBOXAMIDE x-ray 2.05 A p36897 503 180..492 +5e91 pdb TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN (E431A,R433A,E485A,K488A,R493A,R495A) IN COMPLEX WITH 3-AMINO-6-[4-(2- HYDROXYETHYL)PHENYL]-N-[4-(MORPHOLIN-4-YL)PYRIDIN-3-YL] PYRAZINE-2-CARBOXAMIDE x-ray 2.42 A p37173 567 244..537 +5e92 pdb TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN (E431A,R433A,E485A,K488A,R493A,R495A) IN COMPLEX WITH AMPPNP x-ray 2.08 A p37173 567 244..537 +5e9e pdb Crystal Structure of the Alpha-kinase Domain of Myosin-II Heavy Chain Kinase A in Complex with AMP-PNP x-ray 2.4 A;B p42527;p42527 1146;1146 ; 551..805;551..805 +5eak pdb Optimization of Microtubule Affinity Regulating Kinase (MARK) Inhibitors with Improved Physical Properties x-ray 2.8 A;B q7kzi7;q7kzi7 788;788 ; 50..305;50..305 +5ebz pdb Crystal structure of human IKK1 x-ray 4.5 A;B;C;D;E;F;G;H;I;J;K;L o15111;o15111;o15111;o15111;o15111;o15111;o15111;o15111;o15111;o15111;o15111;o15111 745;745;745;745;745;745;745;745;745;745;745;745 ;;;;;;;;;;; 13..297;13..297;13..297;13..297;13..297;13..297;13..297;13..297;13..297;13..297;13..297;13..297 +5edp pdb EGFR kinase (T790M/L858R) apo x-ray 2.9 A p00533 1210 708..1003 +5edq pdb EGFR kinase (T790M/L858R) with inhibitor compound 15: ~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine x-ray 2.8 A p00533 1210 708..1003 +5edr pdb EGFR kinase (T790M/L858R) with inhibitor compound 27: ~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine x-ray 2.6 A p00533 1210 708..1003 +5eds pdb Crystal structure of human PI3K-gamma in complex with benzimidazole inhibitor 5 x-ray 2.8 A p48736 1102 728..1089 +5efq pdb Crystal structure of human Cdk13/Cyclin K in complex with ADP-aluminum fluoride x-ray 2 A;C q14004;q14004 1512;1512 ; 699..1002;699..1002 +5eg3 pdb Crystal Structure of the Activated FGF Receptor 2 (FGFR2) Kinase Domain in complex with the cSH2 domain of Phospholipase C gamma (PLCgamma) x-ray 2.606 A p21802 821 471..757 +5eh0 pdb Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach x-ray 2.18 A p33981 857 516..792 +5ehl pdb Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach x-ray 2.66 A p33981 857 516..792 +5eho pdb Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach x-ray 2.18 A p33981 857 516..792 +5ehy pdb Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach x-ray 2.26 A p33981 857 516..792 +5ei2 pdb Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach x-ray 2.67 A p33981 857 516..792 +5ei6 pdb Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach x-ray 2.01 A p33981 857 516..792 +5ei8 pdb Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach x-ray 2.17 A p33981 857 516..792 +5ek7 pdb Structure of the autoinhibited Epha2 JMS-KD x-ray 1.901 A;B p29317;p29317 976;976 ; 605..909;605..909 +5ekn pdb Crystal structure of MAPK13 complex with inhibitor x-ray 2.594 A o15264 365 19..314 +5eko pdb Crystal structure of MAPK13 complex with inhibitor x-ray 2 A o15264 365 19..314 +5em5 pdb "EGFR kinase domain mutant ""TMLR"" with pyridone compound 2: 4-[2-(4-chlorophenyl)ethylamino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide" x-ray 2.65 A p00533 1210 708..1003 +5em6 pdb "EGFR kinase domain mutant ""TMLR"" with pyridone compound 19: 4-[(2-azanylpyrimidin-4-yl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide" x-ray 2.78 A p00533 1210 708..1003 +5em7 pdb "EGFR kinase domain mutant ""TMLR"" with pyridone compound 13: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide" x-ray 2.81 A p00533 1210 708..1003 +5em8 pdb EGFR kinase domain with pyridone compound 13: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide x-ray 2.8 A p00533 1210 708..1003 +5enn pdb The crystal structure of Human VPS34 in complex with a selective and potent inhibitor x-ray 2.7 A;B q8neb9;q8neb9 887;887 ; 538..883;538..883 +5eob pdb Crystal structure of CMET in complex with novel inhibitor x-ray 1.75 A p08581 1390 1079..1341 +5eol pdb Crystal structure of human Pim-1 kinase in complex with a macrocyclic quinoxaline-pyrrolodihydropiperidinone inhibitor x-ray 2.2 A p11309 313 36..296 +5eqe pdb Crystal structure of choline kinase alpha-1 bound by [4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine (compound 11) x-ray 2.4 A;B p35790;p35790 457;457 ; 82..455;82..455 +5eqp pdb Crystal structure of choline kinase alpha-1 bound by 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline (compound 37) x-ray 2.35 A;B p35790;p35790 457;457 ; 82..455;82..455 +5eqy pdb Crystal structure of choline kinase alpha-1 bound by 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile (compound 65) x-ray 2.5 A;B p35790;p35790 457;457 ; 82..455;82..455 +5es1 pdb CRYSTAL STRUCTURE OF MICROTUBULE AFFINITY-REGULATING KINASE 4 CATALYTIC DOMAIN IN COMPLEX WITH A PYRAZOLOPYRIMIDINE INHIBITOR x-ray 2.8 A q96l34 752 56..311 +5eta pdb Structure of MAPK14 with bound the KIM domain of the Toxoplasma protein GRA24 x-ray 2.8 A;B q16539;q16539 360;360 ; 9..349;9..349 +5etc pdb Structure of inactive MAPK14 with ordered Activation Loop x-ray 2.422 A q16539 360 9..349 +5etf pdb Structure of dead kinase MAPK14 with bound the KIM domain of MKK6 x-ray 2.4 A q16539 360 9..349 +5eti pdb Structure of dead kinase MAPK14 x-ray 2.8 A q16539 360 9..349 +5euq pdb Crystal structure of an engineered construct of phosphatidylinositol 4 kinase III beta with a potent and selective inhibitor in complex with GDP loaded Rab11 x-ray 3.2 E o02810 816 325..810 +5ew3 pdb Human Vascular Endothelial Growth Factor Receptor 2 (KDR) Kinase Domain in complex with AAL993 x-ray 2.5 A;B p35968;p35968 1356;1356 ; 815..1160;815..1160 +5ew8 pdb FIBROBLAST GROWTH FACTOR RECEPTOR 1 IN COMPLEX WITH JNJ-4275693 x-ray 1.63 A;B p11362;p11362 822;822 ; 468..754;468..754 +5ew9 pdb Crystal Structure of Aurora A Kinase Domain Bound to MK-5108 x-ray 2.181 A o14965 403 120..386 +5eyc pdb Crystal structure of c-Met in complex with naphthyridinone inhibitor 5 x-ray 1.8 A p08581 1390 1079..1341 +5eyd pdb Crystal structure of c-Met in complex with AMG 337 x-ray 1.85 A p08581 1390 1079..1341 +5eyk pdb CRYSTAL STRUCTURE OF AURORA B IN COMPLEX WITH BI 847325 x-ray 1.93 A;B q6de08;q6de08 361;361 ; 71..354;71..354 +5eym pdb MEK1 IN COMPLEX WITH BI 847325 x-ray 2.7 A;B q02750;q02750 393;393 ; 63..365;63..365 +5ezr pdb Crystal Structure of PVX_084705 bound to compound x-ray 2.5 A a5k0n4 846 517..813 +5ezv pdb X-ray crystal structure of AMP-activated protein kinase alpha-2/alpha-1 RIM chimaera (alpha-2(1-347)/alpha-1(349-401)/alpha-2(397-end) beta-1 gamma-1) co-crystallized with C2 (5-(5-hydroxyl-isoxazol-3-yl)-furan-2-phosphonic acid) x-ray 2.99 A;C p54646;q13131 552;559 ; 13..269;24..308 +5f0a pdb CRYSTAL STRUCTURE OF PVX_084705 WITH BOUND 1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine INHIBITOR x-ray 2.6 A a5k0n4 846 517..813 +5f1z pdb Structure of TYK2 with inhibitor 16: 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one x-ray 2.65 A p29597 1187 576..879,887..1166 +5f20 pdb Structure of TYK2 with inhibitor 4: 3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one x-ray 2.91 A p29597 1187 576..879,887..1166 +5f4n pdb Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737) x-ray 1.91 A o14757 476 6..317 +5f94 pdb Crystal structure of GSK3b in complex with Compound 15: 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide x-ray 2.51 A;B p49841;p49841 420;420 ; 55..377;55..377 +5f95 pdb Crystal structure of GSK3b in complex with Compound 18: 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide x-ray 2.525 A;B p49841;p49841 420;420 ; 55..377;55..377 +5f9e pdb Structure of Protein Kinase C theta with compound 10: 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one x-ray 2 A;B q04759;q04759 706;706 ; 377..683;377..683 +5fbl pdb PI4KB in complex with Rab11 and the MI356 Inhibitor x-ray 3.372 A q9ubf8 816 325..810 +5fbn pdb BTK kinase domain with inhibitor 1 x-ray 1.8 C;D q06187;q06187 659;659 ; 382..648;382..648 +5fbo pdb BTK-inhibitor co-structure x-ray 1.894 A q06187 659 382..648 +5fbq pdb PI4KB in complex with Rab11 and the MI358 Inhibitor x-ray 3.789 A q9ubf8 816 325..810 +5fbr pdb PI4KB in complex with Rab11 and the MI359 Inhibitor x-ray 3.28 A q9ubf8 816 325..810 +5fbv pdb PI4KB in complex with Rab11 and the MI364 Inhibitor x-ray 3.285 A q9ubf8 816 325..810 +5fbw pdb PI4KB in complex with Rab11 and the MI369 Inhibitor x-ray 3.487 A q9ubf8 816 325..810 +5fd2 pdb B-Raf wild-type kinase domain in complex with a purinylpyridinylamino-based inhibitor x-ray 2.89 A;B p15056;p15056 766;766 ; 449..717;449..717 +5fdp pdb Structure of DDR1 receptor tyrosine kinase in complex with D2099 inhibitor at 2.25 Angstroms resolution. x-ray 2.25 A q08345 913 603..904 +5fdx pdb Structure of DDR1 receptor tyrosine kinase in complex with D2164 inhibitor at 2.65 Angstroms resolution. x-ray 2.65 A;B q08345;q08345 913;913 ; 603..904;603..904 +5fed pdb EGFR kinase domain in complex with a covalent aminobenzimidazole inhibitor. x-ray 2.651 A p00533 1210 708..1003 +5fee pdb EGFR kinase domain T790M mutant in complex with a covalent aminobenzimidazole inhibitor. x-ray 2.7 A p00533 1210 708..1003 +5feq pdb EGFR KINASE DOMAIN IN COMPLEX WITH A COVALENT AMINOBENZIMIDAZOLE x-ray 3.4 A p00533 1210 708..1003 +5fet pdb Crystal Structure of PVX_084705 in presence of Compound 2 x-ray 3.07 A a5k0n4 846 517..813 +5fg8 pdb Drosophila CaMKII-wt in complex with a fragment of the Eag potassium channel and Mg2+/ADP x-ray 1.955 A q00168 530 11..273 +5fgk pdb CDK8-CYCC IN COMPLEX WITH 8-[3-(3-Amino-1H-indazol-6-yl)-5-chloro- pyridine-4-yl]-2,8-diaza-spiro[4.5]decan-1-one x-ray 2.36 A p49336 464 25..341 +5fi4 pdb Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model x-ray 2.5 A p42336 1068 699..1060 +5flc pdb Architecture of human mTOR Complex 1 - 5.9 Angstrom reconstruction em 5.9 B;F ; ; ; ; +5flf pdb DISEASE LINKED MUTATION IN FGFR x-ray 2.58 A;B;C;D;E p11362;p11362;p11362;p11362;p11362 822;822;822;822;822 ;;;; 468..754;468..754;468..754;468..754;468..754 +5fm2 pdb Crystal structure of hyper-phosphorylated RET kinase domain with (proximal) juxtamembrane segment x-ray 3.3 A p07949 1114 699..1005 +5fm3 pdb Crystal structure of hyper-phosphorylated RET kinase domain with (proximal) juxtamembrane segment x-ray 2.95 A p07949 1114 699..1005 +5fp5 pdb Structure of cyclin-dependent kinase 2 with small-molecule ligand 4- fluorobenzoic acid (AT222) in an alternate binding site. x-ray 2.16 A p24941 298 1..292 +5fp6 pdb Structure of cyclin-dependent kinase 2 with small-molecule ligand 3-(4,7-dichloro-1H-indol-3-yl)prop-2-yn-1-ol (AT17833) in an alternate binding site. x-ray 1.85 A p24941 298 1..292 +5fqd pdb Structural basis of Lenalidomide induced CK1a degradation by the crl4crbn ubiquitin ligase x-ray 2.45 C;F p48729;p48729 337;337 ; 12..298;12..298 +5fri pdb ALK5 in complex witha an N-(4-anilino-2-pyridyl)acetamide inhibitor. x-ray 2 A p36897 503 180..492 +5ftg pdb Human choline kinase a1 in complex with compound 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1- yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N- dimethyl-pyridin-4-amine (compound 10a) x-ray 1.45 A p35790 457 82..455 +5fto pdb Crystal structure of the ALK kinase domain in complex with Entrectinib x-ray 2.22 A q9um73 1620 1089..1381 +5ftq pdb Crystal structure of the ALK kinase domain in complex with Cmpd 17 x-ray 1.7 A q9um73 1620 1089..1381 +5fut pdb Human choline kinase a1 in complex with compound 4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin- 1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium (compound BR25) x-ray 1.6 A p35790 457 82..455 +5fvm pdb Cryo electron microscopy of a complex of Tor and Lst8 em 6.7 A;B ; ; ; ; +5fwk pdb Atomic cryoEM structure of Hsp90-Cdc37-Cdk4 complex em 3.9 K p11802 303 3..297 +5fwl pdb Atomic cryoEM structure of Hsp90-Cdc37-Cdk4 complex em 9 K p11802 303 3..297 +5fwm pdb Atomic cryoEM structure of Hsp90-Cdc37-Cdk4 complex em 8 K p11802 303 3..297 +5fwp pdb Atomic cryoEM structure of Hsp90-Cdc37-Cdk4 complex em 7.2 K p11802 303 3..297 +5fxq pdb IGFR-1R complex with a pyrimidine inhibitor. x-ray 2.3 A p08069 1367 970..1264 +5fxr pdb IGFR-1R complex with a pyrimidine inhibitor. x-ray 2.4 A p08069 1367 970..1264 +5fxs pdb IGFR-1R complex with a pyrimidine inhibitor. x-ray 1.9 A p08069 1367 970..1264 +5g15 pdb Structure Aurora A (122-403) bound to activating monobody Mb1 and AMPPCP x-ray 2.06 A +5g1x pdb Crystal structure of Aurora-A kinase in complex with N-Myc x-ray 1.72 A o14965 403 120..386 +5g2n pdb X-ray structure of PI3Kinase Gamma in complex with Copanlisib x-ray 2.68 A p48736 1102 728..1089 +5g55 pdb 3-Quinoline Carboxamides inhibitors of Pi3K x-ray 2.45 A p48736 1102 728..1089 +5g6v pdb Crystal structure of the PCTAIRE1 kinase in complex with inhibitor x-ray 2.2 A;B q00536;q00536 496;496 ; 159..448;159..448 +5ghv pdb Crystal structure of an inhibitor-bound Syk x-ray 2.8 A;B p43405;p43405 635;635 ; 375..627;375..627 +5gjd pdb Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 2 x-ray 2.79 A o43318 606 14..292 +5gjf pdb Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 3 x-ray 2.89 A q15750 504 +5gjg pdb Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 4 x-ray 2.61 A q15750 504 +5gmp pdb Crystal structure of EGFR 696-1022 T790M in complex with XTF-262 x-ray 2.797 A p00533 1210 708..1003 +5gnk pdb Crystal structure of EGFR 696-988 T790M in complex with LXX-6-34 x-ray 1.796 A p00533 1210 708..1003 +5grn pdb Crystal structure of PDGFRA in Complex with WQ-C-159 x-ray 1.77 A p16234 1089 566..947 +5gty pdb Crystal structure of EGFR 696-1022 T790M in complex with LXX-6-26 x-ray 3.14 A;B;C;D;E;F;G;H p00533;p00533;p00533;p00533;p00533;p00533;p00533;p00533 1210;1210;1210;1210;1210;1210;1210;1210 ;;;;;;; 708..1003;708..1003;708..1003;708..1003;708..1003;708..1003;708..1003;708..1003 +5gtz pdb Crystal structure of EGFR 696-1022 T790M in complex with JTS-1-39 x-ray 2.999 A p00533 1210 708..1003 +5gz8 pdb Crystal structure of catalytic domain of Protein O-mannosyl Kinase in ligand-free form x-ray 2.5 A q3tua9 349 67..329 +5gz9 pdb Crystal structure of catalytic domain of Protein O-mannosyl Kinase in complexes with AMP-PNP, Magnesium ions and glycopeptide x-ray 2.4 A q3tua9 349 67..329 +5gza pdb protein O-mannose kinase x-ray 2 A q5u3w1 347 77..327 +5h09 pdb Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-ethyl2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoate x-ray 1.945 A p08631 526 249..518 +5h0b pdb Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoic acid x-ray 1.651 A p08631 526 249..518 +5h0e pdb Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanamide x-ray 2.1 A p08631 526 249..518 +5h0g pdb Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,4-dimethylpentanamide x-ray 1.8 A p08631 526 249..518 +5h0h pdb Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,N,4-trimethylpentanamide x-ray 1.72 A p08631 526 249..518 +5h2u pdb Crystal structure of PTK6 Kinase Domain complexed with Dasatinib x-ray 2.24 A;B;C;D q13882;q13882;q13882;q13882 451;451;451;451 ;;; 173..439;173..439;173..439;173..439 +5h3q pdb Crystal Structure of TrkA kinase with ligand x-ray 2.1 A p04629 796 494..779 +5h64 pdb Cryo-EM structure of mTORC1 em 4.4 A;a p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +5h8b pdb Crystal structure of CK2 with compound 2 x-ray 2.55 A;B p68400;p68400 391;391 ; 5..328;5..328 +5h8e pdb Crystal structure of CK2 with compound 7h x-ray 2.15 A;B p68400;p68400 391;391 ; 5..328;5..328 +5h8g pdb Crystal structure of CK2 with compound 7b x-ray 2 A p68400 391 5..328 +5h9b pdb Drosophila CaMKII-wt in complex with a fragment of the Eag potassium channel and Mg2+/AMPPN x-ray 2.25 A q00168 530 11..273 +5hbe pdb CDK8-CYCC IN COMPLEX WITH 8-[3-Chloro-5-(1-methyl-2,2-dioxo-2, 3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-pyridin- 4-yl]-1-oxa-3,8-diaza-spiro[4.5]decan-2-one x-ray 2.38 A p49336 464 25..341 +5hbh pdb CDK8-CYCC IN COMPLEX WITH 5-{5-Chloro-4-[1-(2-methoxy-ethyl)-1,8-diaza-spiro[4.5]dec-8-yl]-pyridin-3-yl}-1-methyl-1,3-dihydro-benzo[c]isothiazole 2,2-dioxide x-ray 2.5 A p49336 464 25..341 +5hbj pdb CDK8-CYCC IN COMPLEX WITH 8-[2-Amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)-pyridin-4-yl]-2,8-diaza-spiro[4.5]decan-1-one x-ray 3 A p49336 464 25..341 +5hcx pdb "EGFR kinase domain mutant ""TMLR"" with azabenzimidazole compound 7" x-ray 2.6 A p00533 1210 708..1003 +5hcy pdb "EGFR kinase domain mutant ""TMLR"" with 3-carboxamide azaindole compound 13" x-ray 2.46 A p00533 1210 708..1003 +5hcz pdb "EGFR kinase domain mutant ""TMLR"" with 3-azetidinyl azaindazole compound 21" x-ray 2.62 A p00533 1210 708..1003 +5hd4 pdb Dissecting Therapeutic Resistance to ERK Inhibition Rat Wild Type SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide x-ray 1.45 A p63086 358 17..320 +5hd7 pdb Dissecting Therapeutic Resistance to ERK Inhibition Rat Mutant SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide x-ray 1.69 A p63086 358 17..320 +5he0 pdb Bovine GRK2 in complex with Gbetagamma subunits and CCG215022 x-ray 2.56 A p21146 689 187..532 +5he1 pdb Human GRK2 in complex with Gbetagamma subunits and CCG224062 x-ray 3.15 A p25098 689 187..532 +5he2 pdb Bovine GRK2 in complex with Gbetagamma subunits and CCG224406 x-ray 2.79 A p21146 689 187..532 +5he3 pdb Bovine GRK2 in complex with Gbetagamma subunits and CCG224411 x-ray 2.74 A p21146 689 187..532 +5hes pdb Human leucine zipper- and sterile alpha motif-containing kinase (ZAK, MLT, HCCS-4, MRK, AZK, MLTK) in complex with vemurafenib x-ray 2.14 A;B q9nyl2;q9nyl2 800;800 ; 8..260;8..260 +5hez pdb JAK2 kinase (JH1 domain) mutant P1057A in complex with TG101209 x-ray 2.66 A;B;C;D o60674;o60674;o60674;o60674 1132;1132;1132;1132 ;;; 522..814,842..1119;522..814,842..1119;522..814,842..1119;522..814,842..1119 +5hg5 pdb EGFR (L858R, T790M, V948R) in complex with N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide x-ray 1.52 A p00533 1210 708..1003 +5hg7 pdb EGFR (L858R, T790M, V948R) in complex with 1-{(3R,4R)-3-[5-Chloro-2-(1-methyl-1H-pyrazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl]-4-methoxy-pyrrolidin-1-yl}propenone (PF-06459988) x-ray 1.85 A p00533 1210 708..1003 +5hg8 pdb EGFR (L858R, T790M, V948R) in complex with N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide x-ray 1.42 A p00533 1210 708..1003 +5hg9 pdb EGFR (L858R, T790M, V948R) in complex with 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one x-ray 2.15 A p00533 1210 708..1003 +5hgi pdb Crystal structure of apo human IRE1 alpha x-ray 2.584 A o75460 977 571..851 +5hhw pdb Crystal structure of insulin receptor kinase domain in complex with cis-(R)-7-(3-(azetidin-1-ylmethyl)cyclobutyl)-5-(3-((tetrahydro-2H-pyran-2-yl)methoxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine. x-ray 1.79 A p06213 1382 996..1290 +5hi2 pdb BRAF Kinase domain b3aC loop deletion mutant in complex with sorafenib x-ray 2.512 A p15056 766 449..717 +5hib pdb "EGFR kinase domain mutant ""TMLR"" with a pyrazolopyrimidine inhibitor" x-ray 2.85 A p00533 1210 708..1003 +5hic pdb "EGFR kinase domain mutant ""TMLR"" with a imidazopyridinyl-aminopyrimidine inhibitor" x-ray 2.6 A p00533 1210 708..1003 +5hid pdb BRAF Kinase domain b3aC loop deletion mutant in complex with AZ628 x-ray 2.5 A;B p15056;p15056 766;766 ; 449..717;449..717 +5hie pdb BRAF Kinase domain b3aC loop deletion mutant in complex with dabrafenib x-ray 3 A;B;C;D p15056;p15056;p15056;p15056 766;766;766;766 ;;; 449..717;449..717;449..717;449..717 +5hkm pdb DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS x-ray 2.1 A o15530 556 79..400 +5hln pdb X-RAY CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH CHIR99021 x-ray 3.1 A;B p49841;p49841 420;420 ; 55..377;55..377 +5hlp pdb X-RAY CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH BRD3937 x-ray 2.45 A;B p49841;p49841 420;420 ; 55..377;55..377 +5hlw pdb Crystal structure of c-Met mutant Y1230H in complex with compound 14 x-ray 1.97 A p08581 1390 1079..1341 +5hnb pdb CDK8-CYCC IN COMPLEX WITH [6-Hydroxy-3-(3-methyl-benzyl)-1H-indazol-5-yl]-((S)-3-hydroxy-pyrrolidin-1-yl)-methanone x-ray 2.35 A p49336 464 25..341 +5hng pdb DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS x-ray 3.01 A o15530 556 79..400 +5hni pdb CRYSTAL STRUCTURE OF CMET WT with compound 3 x-ray 1.71 X;Y p08581;p08581 1390;1390 ; 1079..1341;1079..1341 +5hnv pdb Crystal structure of PpkA x-ray 1.41 A a0a1s4nye5 302 19..297 +5ho6 pdb CRYSTAL STRUCTURE OF CMET IN COMPLEX WITH CMPD. x-ray 1.97 A p08581 1390 1079..1341 +5ho7 pdb DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS x-ray 3 A o15530 556 79..400 +5ho8 pdb DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS x-ray 2.7 A o15530 556 79..400 +5hoa pdb Crystal structure of c-Met L1195V in complex with SAR125844 x-ray 2.14 A p08581 1390 1079..1341 +5hor pdb Crystal structure of c-Met-M1250T in complex with SAR125844. x-ray 2.2 A p08581 1390 1079..1341 +5hq0 pdb Ternary complex of human proteins CDK1, Cyclin B and CKS2, bound to an inhibitor x-ray 2.3 A p06493 297 1..291 +5htb pdb Crystal structure of haspin (GSG2) in complex with bisubstrate inhibitor ARC-3353 x-ray 1.7 A +5htc pdb Crystal structure of haspin (GSG2) in complex with bisubstrate inhibitor ARC-3372 x-ray 1.5 A +5hti pdb Crystal structure of c-Met kinase domain in complex with LXM108 x-ray 1.66 A p08581 1390 1079..1341 +5hu3 pdb Drosophila CaMKII-D136N in complex with a phosphorylated fragment of the Eag potassium channel and Mg2+/ADP x-ray 1.885 A q00168 530 11..273 +5hu9 pdb Crystal structure of ABL1 in complex with CHMFL-074 x-ray 1.529 A p00519 1130 231..498 +5hvj pdb Crystal structure of LIMK1 D460N mutant in complex with AMP-PNP x-ray 2.2 A;B p53667;p53667 647;647 ; 329..616;329..616 +5hvk pdb Crystal structure of LIMK1 mutant D460N in complex with full-length cofilin-1 x-ray 3.5 A;C p53667;p53667 647;647 ; 329..616;329..616 +5hvu pdb Rho-associated protein kinase 1 (ROCK 1) in complex with a pyridine thiazole piperidine inhibitor x-ray 2.8 A;B q13464;q13464 1354;1354 ; 73..413;73..413 +5hvy pdb CDK8/CYCC IN COMPLEX WITH COMPOUND 20 x-ray 2.39 A p49336 464 25..341 +5hx6 pdb Crystal structure of RIP1 kinase with a benzo[b][1,4]oxazepin-4-one x-ray 2.23 A;B q13546;q13546 671;671 ; 6..286;6..286 +5hx8 pdb Jak1 complex with 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one x-ray 2.2 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +5hze pdb Mek1 adopts DFG-out conformation when bound to an analog of E6201. x-ray 2.4 A q02750 393 63..365 +5hzn pdb Structure of NVP-AEW541 in complex with IGF-1R kinase x-ray 2.2 A;B;C;D;E;F;G;H p08069;p08069;p08069;p08069;p08069;p08069;p08069;p08069 1367;1367;1367;1367;1367;1367;1367;1367 ;;;;;;; 970..1264;970..1264;970..1264;970..1264;970..1264;970..1264;970..1264;970..1264 +5i0b pdb Structure of PAK4 x-ray 3.09 A o96013 591 323..578 +5i35 pdb Structure of the Human mitochondrial kinase COQ8A R611K with AMPPNP (Cerebellar Ataxia and Ubiquinone Deficiency Through Loss of Unorthodox Kinase Activity) x-ray 2.3 A q8ni60 647 315..522 +5i3o pdb Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor x-ray 2.4 A;B q9nsy1;q9nsy1 1161;1161 ; 52..313;52..313 +5i3r pdb Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor x-ray 2.4 A;B q9nsy1;q9nsy1 1161;1161 ; 52..313;52..313 +5i4n pdb Crystal Structure of the E596A V617F Mutant JAK2 Pseudokinase Domain Bound to Mg-ATP x-ray 1.54 A o60674 1132 522..814,842..1119 +5i4u pdb The crystal structure of PI3Kdelta with compound 34 x-ray 2.372 A o35904 1043 677..1032 +5i5z pdb CDK8-CYCC IN COMPLEX WITH 8-(1-Methyl-2,2-dioxo-2,3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-[1,6]naphthyridine-2-carboxylic acid methylamide x-ray 2.6 A p49336 464 25..341 +5i6u pdb The crystal structure of PI3Kdelta with compound 32 x-ray 2.842 A o35904 1043 677..1032 +5i8a pdb TrkA with (6~{R})-3-methylsulfanyl-6-phenyl-1-(1~{H}-pyrazol-3-yl)-6,7-dihydro-5~{H}-thieno[3,4-c]pyridin-4-one x-ray 2.33 A p04629 796 494..779 +5i9u pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase x-ray 1.889 A p29317 976 605..909 +5i9v pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with AGS x-ray 1.458 A p29317 976 605..909 +5i9w pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with ANP x-ray 1.359 A p29317 976 605..909 +5i9x pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with bosutinib (SKI-606) x-ray 1.427 A p29317 976 605..909 +5i9y pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with dasatinib x-ray 1.228 A p29317 976 605..909 +5i9z pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with danusertib (PHA739358) x-ray 1.698 A p29317 976 605..909 +5ia0 pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with alisertib (MLN8237) x-ray 1.948 A;B;C p29317;p29317;p29317 976;976;976 ;; 605..909;605..909;605..909 +5ia1 pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with MLN8054 x-ray 2.036 A p29317 976 605..909 +5ia2 pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with compound 66 x-ray 1.619 A p29317 976 605..909 +5ia3 pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with PD173955 x-ray 1.788 A p29317 976 605..909 +5ia4 pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with foretinib (XL880) x-ray 1.797 A p29317 976 605..909 +5ia5 pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with golvatinib (E7050) x-ray 1.776 A p29317 976 605..909 +5icp pdb CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-yl]-(5-methyl-imidazo[5,1-b][1,3,4]thiadiazol-2-yl)-methanone x-ray 2.18 A p49336 464 25..341 +5idn pdb CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-yl]-(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-methanone x-ray 2.26 A p49336 464 25..341 +5idp pdb CDK8-CYCC IN COMPLEX WITH (3-Amino-1H-indazol-5-yl)-[(S)-2-(4-fluoro-phenyl)-piperidin-1-yl]-methanone x-ray 2.65 A p49336 464 25..341 +5iev pdb Crystal structure of BAY 1000394 (Roniciclib) bound to CDK2 x-ray 2.03 A p24941 298 1..292 +5iex pdb Crystal structure of (R,S)-S-{4-[(5-Bromo-4-{[(2R,3R)-2-hydroxy-1-methylpropyl]oxy}- pyrimidin-2-yl)amino]phenyl}-S-cyclopropylsulfoximide bound to CDK2 x-ray 2.03 A p24941 298 1..292 +5iey pdb Crystal structure of a CDK inhibitor bound to CDK2 x-ray 1.66 A p24941 298 1..292 +5if1 pdb Crystal structure apo CDK2/cyclin A x-ray 2.61 A;C p24941;p24941 298;298 ; 1..292;1..292 +5ig1 pdb Crystal structure of S. rosetta CaMKII kinase domain x-ray 2.9 A;B f2upg5;f2upg5 479;479 ; 20..286;20..286 +5igh pdb Macrolide 2'-phosphotransferase type I x-ray 1.55 A q47396 301 38..262 +5igi pdb Macrolide 2'-phosphotransferase type I - complex with guanosine and azithromycin x-ray 1.2 A q47396 301 38..262 +5igj pdb Macrolide 2'-phosphotransferase type I - complex with guanosine and clarithromycin x-ray 1.4 A q47396 301 38..262 +5igp pdb Macrolide 2'-phosphotransferase type I - complex with GDP and erythromycin x-ray 1.6 A q47396 301 38..262 +5igr pdb Macrolide 2'-phosphotransferase type I - complex with GDP and oleandomycin x-ray 1.6 A q47396 301 38..262 +5igs pdb Macrolide 2'-phosphotransferase type I - complex with guanosine and oleandomycin x-ray 1.38 A q47396 301 38..262 +5igt pdb Macrolide 2'-phosphotransferase type I - complex with guanosine and erythromycin x-ray 1.39 A q47396 301 38..262 +5igu pdb Macrolide 2'-phosphotransferase type II x-ray 2.1 A o32553 302 16..260 +5igv pdb Macrolide 2'-phosphotransferase type II - complex with GDP and azithromycin x-ray 1.55 A o32553 302 16..260 +5igw pdb Macrolide 2'-phosphotransferase type II - complex with GDP and clarithromycin x-ray 2.096 A o32553 302 16..260 +5igy pdb Macrolide 2'-phosphotransferase type II - complex with GDP and erythromycin x-ray 1.45 A o32553 302 16..260 +5igz pdb Macrolide 2'-phosphotransferase type II - complex with GDP and spiramycin x-ray 1.6 A o32553 302 16..260 +5ih0 pdb Macrolide 2'-phosphotransferase type II Y92M mutant - complex with GDP and erythromycin x-ray 1.65 A o32553 302 16..260 +5ih1 pdb Macrolide 2'-phosphotransferase type II - complex with GDP and phosphorylated josamycin x-ray 1.31 A o32553 302 16..260 +5ih4 pdb Human Casein Kinase 1 isoform delta apo (kinase domain) x-ray 1.9 A p48730 415 5..290 +5ih5 pdb Human Casein Kinase 1 isoform delta (kinase domain) in complex with Epiblastin A x-ray 2.25 A p48730 415 5..290 +5ih6 pdb Human Casein Kinase 1 isoform delta (kinase domain) in complex with Epiblastin A derivative x-ray 2.3 A p48730 415 5..290 +5ih8 pdb MELK in complex with NVS-MELK1 x-ray 1.85 A q14680 651 8..308 +5ih9 pdb MELK in complex with NVS-MELK8A x-ray 1.79 A q14680 651 8..308 +5iha pdb MELK in complex with NVS-MELK8F x-ray 1.96 A q14680 651 8..308 +5ihc pdb MELK in complex with NVS-MELK12B x-ray 2.14 A q14680 651 8..308 +5iis pdb Design, synthesis and structure activity relationship of potent pan-PIM kinase inhibitors derived from the pyridyl-amide scaffold x-ray 2.1 A p11309 313 36..296 +5ikw pdb Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor x-ray 2.41 A q9nsy1 1161 52..313 +5ime pdb Crystal structure of P21-activated kinase 1 (PAK1) in complex with compound 9 x-ray 2.217 A;B q13153;q13153 545;545 ; 261..522;261..522 +5imx pdb Anaplastic lymphoma kinase (ALK) catalytic domain complexed with novel inhibitor 3-sulfonylpyrazol-4-amino pyrimidine x-ray 2.12 A q9um73 1620 1089..1381 +5ipj pdb Crystal structure of human Pim-1 kinase in complex with a quinazolinone-pyrrolopyrrolone inhibitor. x-ray 2.1 A p11309 313 36..296 +5iqa pdb Aminoglycoside Phosphotransferase (2'')-Ia (CTD of AAC(6')-Ie/APH(2'')-Ia) in complex with GMPPNP and Magnesium x-ray 2.15 A;B;C;D p0a0c1;p0a0c1;p0a0c1;p0a0c1 479;479;479;479 ;;; 192..432;192..432;192..432;192..432 +5iqb pdb Aminoglycoside Phosphotransferase (2'')-Ia (CTD of AAC(6')-Ie/APH(2'')-Ia) in complex with GMPPNP, Magnesium, and Kanamycin A x-ray 2.3 A;B;C;D p0a0c1;p0a0c1;p0a0c1;p0a0c1 479;479;479;479 ;;; 192..432;192..432;192..432;192..432 +5iqc pdb Aminoglycoside Phosphotransferase (2'')-Ia (CTD of AAC(6')-Ie/APH(2'')-Ia) in complex with GMPPNP, Magnesium, and Gentamicin C1 x-ray 2.3 A;B;C;D p0a0c1;p0a0c1;p0a0c1;p0a0c1 479;479;479;479 ;;; 192..432;192..432;192..432;192..432 +5iqd pdb Aminoglycoside Phosphotransferase (2'')-Ia (CTD of AAC(6')-Ie/APH(2'')-Ia) in complex with GMPPNP, Magnesium, and Ribostamycin x-ray 2.2 A;B;C;D p0a0c1;p0a0c1;p0a0c1;p0a0c1 479;479;479;479 ;;; 192..432;192..432;192..432;192..432 +5iqe pdb Aminoglycoside Phosphotransferase (2'')-Ia (CTD of AAC(6')-Ie/APH(2'')-Ia) in complex with GMPPNP, Magnesium, and Neomycin B x-ray 2.5 A;B;C;D p0a0c1;p0a0c1;p0a0c1;p0a0c1 479;479;479;479 ;;; 192..432;192..432;192..432;192..432 +5iqf pdb Aminoglycoside Phosphotransferase (2'')-Ia (CTD of APH(6')-Ie/APH(2'')-Ia) in complex with GDP and Magnesium x-ray 2.35 A;B;C;D p0a0c1;p0a0c1;p0a0c1;p0a0c1 479;479;479;479 ;;; 192..432;192..432;192..432;192..432 +5iqg pdb Aminoglycoside Phosphotransferase (2'')-Ia (CTD of AAC(6')-Ie/APH(2'')-Ia) in complex with GDP, Magnesium, and Gentamicin C1 x-ray 2.5 A;B;C;D p0a0c1;p0a0c1;p0a0c1;p0a0c1 479;479;479;479 ;;; 192..432;192..432;192..432;192..432 +5iqh pdb Aminoglycoside Phosphotransferase (2'')-Ia (CTD of AAC(6')-Ie/APH(2'')-Ia) S214A mutant in complex with GMPPNP and Magnesium x-ray 2.25 A;B;C;D p0a0c1;p0a0c1;p0a0c1;p0a0c1 479;479;479;479 ;;; 192..432;192..432;192..432;192..432 +5iqi pdb Aminoglycoside Phosphotransferase (2'')-Ia (CTD of AAC(6')-Ie/APH(2'')-Ia) Y237F mutant in complex with GMPPNP and Magnesium x-ray 2.15 A;B;C;D p0a0c1;p0a0c1;p0a0c1;p0a0c1 479;479;479;479 ;;; 192..432;192..432;192..432;192..432 +5is5 pdb Discovery and Pharmacological Characterization of Novel Quinazoline-based PI3K delta-selective Inhibitors x-ray 2.85 A o35904 1043 677..1032 +5iso pdb STRUCTURE OF FULL LENGTH HUMAN AMPK (NON-PHOSPHORYLATED AT T-LOOP) IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR, A BENZIMIDAZOLE DERIVATIVE (991) x-ray 2.63 A;C p54646;p54646 552;552 ; 13..269;13..269 +5ita pdb Crystal Structure of BRAF Kinase Domain Bound to AZ-VEM x-ray 1.95 A;B p15056;p15056 766;766 ; 449..717;449..717 +5itd pdb Crystal structure of PI3K alpha with PI3K delta inhibitor x-ray 3.02 A p42336 1068 699..1060 +5iu2 pdb Discovery of imidazoquinolines as a novel class of potent, selective and in vivo efficacious COT kinase inhibitors x-ray 2.7 A;B p41279;p41279 467;467 ; 141..399;141..399 +5iug pdb Crystal Structure of Anaplastic Lymphoma Kinase (ALK) in complex with 5a x-ray 1.93 A q9um73 1620 1089..1381 +5iuh pdb Crystal Structure of the Anaplastic Lymphoma Kinase (ALK) in complex with 5d x-ray 2.1 A q9um73 1620 1089..1381 +5iui pdb Crystal Structure of Anaplastic Lyphoma Kinase (ALK) in complex with 4 x-ray 1.88 A q9um73 1620 1089..1381 +5iwu pdb Macrolide 2'-phosphotransferase type II complexed with erythromycin x-ray 1.3 A o32553 302 16..260 +5izf pdb Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1408 x-ray 2.1 A +5izj pdb Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1411 x-ray 1.85 A;B ; ; ; ; +5j0a pdb Crystal structure of PDZ-binding kinase x-ray 2.74 A;B q96kb5;q96kb5 322;322 ; 33..319;33..319 +5j1v pdb Crystal structure of human CLK1 in complex with pyrido[3,4-g]quinazoline derivative ZW29 (compound 13) x-ray 2.52 A;B;C p49759;p49759;p49759 484;484;484 ;; 150..478;150..478;150..478 +5j1w pdb Crystal structure of human CLK1 in complex with pyrido[3,4-g]quinazoline derivative ZW31 (compound 14) x-ray 2.42 A;B;C p49759;p49759;p49759 484;484;484 ;; 150..478;150..478;150..478 +5j5s pdb Src kinase in complex with a sulfonamide inhibitor x-ray 2.153 A;B p00523;p00523 533;533 ; 256..526;256..526 +5j5t pdb GLK co-crystal structure with aminopyrrolopyrimidine inhibitor x-ray 2.85 A q8ivh8 894 13..323 +5j5x pdb Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1416 x-ray 2.6 A +5j79 pdb The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, Compound 3 complex x-ray 2.69 A;B o43353;o43353 540;540 ; 11..297;11..297 +5j7b pdb The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, GSK583 complex x-ray 2.53 A;B o43353;o43353 540;540 ; 11..297;11..297 +5j7s pdb Crystal structure of SM1-71 bound to TAK1-TAB1 x-ray 2.368 A q15750 504 +5j87 pdb Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a Highly Selective Irreversible BTK Kinase Inhibitor x-ray 1.59 A;B;C;D q06187;q06187;q06187;q06187 659;659;659;659 ;;; 382..648;382..648;382..648;382..648 +5j8i pdb Crystal structure of TL11-113 bound to TAK1-TAB1 x-ray 2.404 A q15750 504 +5j95 pdb MAP4K4 in complex with inhibitor x-ray 2.5 A;B o95819;o95819 1239;1239 ; 24..290;24..290 +5j9l pdb Crystal structure of CPT1691 bound to TAK1-TAB1 x-ray 2.7515 A q15750 504 +5j9y pdb EGFR-T790M in complex with pyrazolopyrimidine inhibitor 1b x-ray 2.8 A p00533 1210 708..1003 +5j9z pdb EGFR-T790M in complex with pyrazolopyrimidine inhibitor 1a x-ray 2.5 A p00533 1210 708..1003 +5jeb pdb Crystal structure of EGFR tyrosine kinase domain with novel inhibitor of active state of HER2 x-ray 3.298 A p00533 1210 708..1003 +5jfs pdb Crystal structure of TrkA in complex with PF-00593174 x-ray 2.07 A p04629 796 494..779 +5jfv pdb Crystal structure of TrkA in complex with PF-05206283 x-ray 1.59 A p04629 796 494..779 +5jfw pdb Crystal structure of TrkA in complex with PF-05247452 x-ray 1.52 A p04629 796 494..779 +5jfx pdb Crystal structure of TrkA in complex with PF-06273340 x-ray 1.63 A p04629 796 494..779 +5jga pdb Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 11c x-ray 2 A q15750 504 +5jgb pdb Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 10 x-ray 2.8 A o43318 606 14..292 +5jgd pdb Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 12 x-ray 3.101 A q15750 504 +5jh6 pdb Crystal structure of TL10-92 bound to TAK1-TAB1 x-ray 2.365 A q15750 504 +5jha pdb Structure of Phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKin2 x-ray 2.51 A p48736 1102 728..1089 +5jhb pdb Structure of Phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKin3 x-ray 2.48 A p48736 1102 728..1089 +5jk3 pdb Crystal structure of TL11-128 bound to TAK1-TAB1 x-ray 2.371 A o43318 606 14..292 +5jkg pdb The crystal structure of FGFR4 kinase domain in complex with LY2874455 x-ray 2.352 A p22455 802 458..743 +5jms pdb Crystal structure of TgCDPK1 bound to CGP060476 x-ray 2.3 A q9bjf5 507 35..330 +5jn2 pdb Crystal structure of TgCDPK1 bound to NVPACU106 x-ray 2.2 A q9bjf5 507 35..330 +5jq5 pdb Crystal structure of CDK2 in complex with inhibitor ICEC0942 x-ray 1.94 A p24941 298 1..292 +5jq8 pdb Crystal structure of CDK2 in complex with inhibitor ICEC0943 x-ray 1.94 A p24941 298 1..292 +5jr7 pdb Crystal structure of an ACRDYS heterodimer [RIa(92-365):C] of PKA x-ray 3.56 A;C p05132;p05132 351;351 ; 28..339;28..339 +5jrq pdb BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-6-VEM x-ray 2.287 A;B p15056;p15056 766;766 ; 449..717;449..717 +5jrs pdb CRYSTAL STRUCTURE OF BRUTON AGAMMAGLOBULINEMIA TYROSINE KINASE COMPLEXED WITH 4-[2-FLUORO-3-(4-OXO -3,4-DIHYDROQUINAZOLIN-3-YL)PHENYL]-7-(2-HYDROXYPROPAN-2-Y L)-9H-CARBAZOLE-1-CARBOXAMIDE x-ray 1.97 A;B q06187;q06187 659;659 ; 382..648;382..648 +5jsm pdb BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-3-VEM x-ray 2.19 A;B;C;D p15056;p15056;p15056;p15056 766;766;766;766 ;;; 449..717;449..717;449..717;449..717 +5jt2 pdb BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-BISAMIDE x-ray 2.702 A;B;C;D p15056;p15056;p15056;p15056 766;766;766;766 ;;; 449..717;449..717;449..717;449..717 +5jy7 pdb Complex of Mycobacterium smegmatis trehalose synthase with maltokinase x-ray 3.6 I;J;K;L;M;N;O;P a0r6d9;a0r6d9;a0r6d9;a0r6d9;a0r6d9;a0r6d9;a0r6d9;a0r6d9 441;441;441;441;441;441;441;441 ;;;;;;; 134..440;134..440;134..440;134..440;134..440;134..440;134..440;134..440 +5jzj pdb Crystal structure of DCLK1-KD in complex with AMPPN x-ray 1.71 A;B o15075;o15075 740;740 ; 381..656;381..656 +5jzn pdb Crystal structure of DCLK1-KD in complex with NVP-TAE684 x-ray 2.85 A;B o15075;o15075 740;740 ; 381..656;381..656 +5k00 pdb MELK in complex with NVS-MELK5 x-ray 1.77 A q14680 651 8..308 +5k0k pdb Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC2434 x-ray 2.545 A;B q12866;q12866 999;999 ; 578..872;578..872 +5k0x pdb Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC2541 x-ray 2.231 A;B q12866;q12866 999;999 ; 578..872;578..872 +5k3y pdb Crystal structure of AuroraB/INCENP in complex with BI 811283 x-ray 1.6 A;B q6de08;q6de08 361;361 ; 71..354;71..354 +5k4i pdb Crystal Structure of ERK2 in complex with compound 22 x-ray 1.76 A p28482 360 19..322 +5k4j pdb Crystal Structure of CDK2 in complex with compound 22 x-ray 1.6 A p24941 298 1..292 +5k5n pdb Crystal structure of GSK-3beta complexed with PF-04802367, a highly selective brain-penetrant kinase inhibitor x-ray 2.2 A;B p49841;p49841 420;420 ; 55..377;55..377 +5k5x pdb Crystal structure of human PDGFRA x-ray 2.168 A p16234 1089 566..947 +5k72 pdb IRAK4 in complex with Compound 21 x-ray 2.22 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +5k75 pdb IRAK4 in complex with Compound 1 x-ray 2.03 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +5k76 pdb IRAK4 in complex with Compound 28 x-ray 2.74 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +5k7g pdb IRAK4 in complex with AZ3862 x-ray 2.23 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +5k7i pdb IRAK4 in complex with AZ3864 x-ray 2.31 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +5k9i pdb Crystal structure of c-SRC in complex with a covalent lysine probe x-ray 2.5 A;B p00523;p00523 533;533 ; 256..526;256..526 +5kae pdb Crystal structure of human PI3K-gamma in complex with quinoline-containing inhibitor 5g x-ray 2.65 A p48736 1102 728..1089 +5kbq pdb Pak1 in complex with bis-anilino pyrimidine inhibitor x-ray 2.58 A;B q13153;q13153 545;545 ; 261..522;261..522 +5kbr pdb Pak1 in complex with 7-azaindole inhibitor x-ray 2.36 A;B q13153;q13153 545;545 ; 261..522;261..522 +5kc2 pdb Negative stain structure of Vps15/Vps34 complex em 28 B;C p22219;p22543 1454;875 ; 26..296;527..871 +5kcv pdb Crystal structure of allosteric inhibitor, ARQ 092, in complex with autoinhibited form of AKT1 x-ray 2.7 A p31749 480 145..459 +5kcx pdb Pim-1 kinase in Complex with a Selective N-substituted 7-azaindole Inhibitor x-ray 2.2 A p11309 313 36..296 +5ke0 pdb Discovery of 1-1H-Pyrazolo 4,3-c pyridine-6-yl urea Inhibitors of Extracellular Signal Regulated Kinase ERK for the Treatment of Cancers x-ray 1.68 A p63086 358 17..320 +5kgd pdb Crystal structure of PIM1 with inhibitor: 2-pyridin-3-yl-1~{H}-benzimidazole x-ray 1.98 A p11309 313 36..296 +5kge pdb Crystal structure of PIM1 with inhibitor: 5-(3,4-dichlorophenyl)-1~{H}-pyrazol-3-amine x-ray 2.23 A p11309 313 36..296 +5kgg pdb Crystal structure of PIM1 with inhibitor: 2-(5-chloranyl-1~{H}-indol-3-yl)ethanamine x-ray 1.95 A p11309 313 36..296 +5kgi pdb Crystal structure of PIM1 with inhibitor 2-[3,4-bis(chloranyl)phenoxy]ethanamine x-ray 2.13 A p11309 313 36..296 +5kgk pdb Crystal structure of PIM1 with inhibitor: 3-(4-methoxyphenyl)-1~{H}-pyrazol-5-amine x-ray 2.66 A p11309 313 36..296 +5khu pdb Model of human Anaphase-promoting complex/Cyclosome (APC15 deletion mutant), in complex with the Mitotic checkpoint complex (APC/C-CDC20-MCC) based on cryo EM data at 4.8 Angstrom resolution em 4.8 Q +5khw pdb Crystal structure of JAK1 in complex with ADP x-ray 2.47 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +5khx pdb Crystal structure of JAK1 in complex with PF-4950736 x-ray 2.4 A p23458 1154 565..850,873..1146 +5kkr pdb KSR2:MEK1 Complex Bound to the Small Molecule APS-2-79 x-ray 3.509 B;C q6vab6;p29678 950;393 ; 642..928;63..365 +5kks pdb ROCK 1 bound to azaindole thiazole inhibitor x-ray 3.3 A;B q13464;q13464 1354;1354 ; 73..413;73..413 +5kkt pdb ROCK 1 bound to azaindole thiazole piperazine inhibitor x-ray 2.8 A;B q13464;q13464 1354;1354 ; 73..413;73..413 +5kmi pdb TrkA JM-kinase with 1-(9{H}-fluoren-9-yl)-3-(2-methyl-4-phenyl-pyrimidin-5-yl)urea x-ray 1.87 A p04629 796 494..779 +5kmj pdb TrkA JM-kinase with {N}-(2-pyridylmethyl)-2-[2-(2-thienyl)indol-1-yl]acetamide x-ray 2.04 A p04629 796 494..779 +5kmk pdb TrkA JM-kinase with 2-fluoro-{N}-[2-(4-fluorophenyl)-6-methyl-3-pyridyl]-4-(trifluoromethyl)benzamide x-ray 2.24 A p04629 796 494..779 +5kml pdb TrkA JM-kinase with 1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea x-ray 2.01 A p04629 796 494..779 +5kmm pdb TrkA JM-kinase with 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-(1-naphthyl)urea x-ray 2.12 A p04629 796 494..779 +5kmn pdb TrkA JM-kinase with 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea x-ray 2.14 A p04629 796 494..779 +5kmo pdb TrkA JM-kinase with 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-(2-pyridyl)urea x-ray 2.67 A p04629 796 494..779 +5knj pdb Pseudokinase Domain of MLKL bound to Compound 1. x-ray 2.88 A;B q8nb16;q8nb16 471;471 ; 213..466;213..466 +5ko1 pdb Pseudokinase Domain of MLKL bound to Compound 4. x-ray 2.16 A q8nb16 471 213..466 +5kpk pdb Glycogen Synthase Kinase 3 beta Complexed with BRD0209 x-ray 2.4 A;B p49841;p49841 420;420 ; 55..377;55..377 +5kpl pdb Glycogen Synthase Kinase 3 beta Complexed with BRD0705 x-ray 2.6 A;B p49841;p49841 420;420 ; 55..377;55..377 +5kpm pdb Glycogen Synthase Kinase 3 beta Complexed with BRD3731 x-ray 2.69 A;B p49841;p49841 420;420 ; 55..377;55..377 +5kq5 pdb AMPK bound to allosteric activator x-ray 3.41 A p54645 559 24..308 +5ku8 pdb Crystal structure of CK2 x-ray 2.22 A;B p68400;p68400 391;391 ; 5..328;5..328 +5kup pdb Bruton's tyrosine kinase (BTK) with pyridazinone compound 9 x-ray 1.389 A q06187 659 382..648 +5kvt pdb THE STRUCTURE OF TRKA KINASE DOMAIN BOUND TO THE INHIBITOR ENTRECTINIB x-ray 2.45 A p04629 796 494..779 +5kwh pdb Crystal structure of CK2 x-ray 2.12 A;B p68400;p68400 391;391 ; 5..328;5..328 +5kx7 pdb Irak4-inhibitor co-structure x-ray 2.8 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +5kx8 pdb Irak4-inhibitor co-structure x-ray 2.671 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +5kz0 pdb Structure of Human Anaplastic Lymphoma Kinase in Complex With 2-[(1R)-1-{[2-amino-5-(1,3-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]oxy}ethyl]-4-fluoro-N,N-dimethylbenzamide x-ray 2.3 A q9um73 1620 1089..1381 +5kz7 pdb Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one x-ray 3.2 A;B q7kzi7;q7kzi7 788;788 ; 50..305;50..305 +5kz8 pdb Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one x-ray 3.21 A;B q7kzi7;q7kzi7 788;788 ; 50..305;50..305 +5kzi pdb Crystal structure of human Pim-1 kinase in complex with an imidazopyridazine inhibitor. x-ray 2.1 A p11309 313 36..296 +5l1z pdb TAR complex with HIV-1 Tat-AFF4-P-TEFb x-ray 5.9 A p50750 372 12..321 +5l2i pdb The X-ray co-crystal structure of human CDK6 and Palbociclib. x-ray 2.75 A q00534 326 9..303 +5l2q pdb Serine/threonine-protein kinase 40 (STK40) kinase homology domain x-ray 2.53 A;B;C;D q8n2i9;q8n2i9;q8n2i9;q8n2i9 435;435;435;435 ;;; 31..326;31..326;31..326;31..326 +5l2s pdb The X-ray co-crystal structure of human CDK6 and Abemaciclib. x-ray 2.27 A q00534 326 9..303 +5l2t pdb The X-ray co-crystal structure of human CDK6 and Ribociclib. x-ray 2.37 A q00534 326 9..303 +5l2w pdb The X-ray co-crystal structure of human CDK2/CyclinE and Dinaciclib. x-ray 2.8 A p24941 298 1..292 +5l3a pdb Fragment-based discovery of 6-arylindazole JAK inhibitors x-ray 1.98 A o60674 1132 522..814,842..1119 +5l4q pdb Crystal Structure of Adaptor Protein 2 Associated Kinase 1 (AAK1) in Complex with LKB1 (AAK1 Dual Inhibitor) x-ray 1.97 A;B q2m2i8;q2m2i8 961;961 ; 46..309;46..309 +5l6o pdb EphB3 kinase domain covalently bound to an irreversible inhibitor (compound 3) x-ray 1.88 A p54753 998 626..925 +5l6p pdb EphB3 kinase domain covalently bound to an irreversible inhibitor (compound 6) x-ray 2.26 A p54753 998 626..925 +5l6w pdb Structure Of the LIMK1-ATPgammaS-CFL1 Complex x-ray 2.53 L p53667 647 329..616 +5l72 pdb PI3 kinase delta in complex with N-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]-2-(morpholin-4-yl)acetamide x-ray 3.06 A o35904 1043 677..1032 +5l8j pdb Aurora-A kinase domain in complex with vNAR-D01 S93R x-ray 1.68 A o14965 403 120..386 +5l8k pdb Aurora-A kinase domain in complex with vNAR-D01 (crystal form 2) x-ray 1.79 A o14965 403 120..386 +5l8l pdb Aurora-A kinase domain in complex with vNAR-D01 (crystal form 1) x-ray 1.67 A o14965 403 120..386 +5lar pdb Crystal structure of p38 alpha MAPK14 in complex with VPC00628 x-ray 1.5 A p47811 360 9..349 +5lcj pdb In-Gel Activity-Based Protein Profiling of a Clickable Covalent Erk 1/2 Inhibitor x-ray 1.78 A p28482 360 19..322 +5lck pdb A Clickable Covalent ERK 1/2 Inhibitor x-ray 1.89 A p28482 360 19..322 +5lcp pdb Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77) x-ray 1.433 A p25321 351 29..339 +5lcq pdb Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative (Ligand 05) x-ray 1.423 A p25321 351 29..339 +5lcr pdb Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative (Ligand 04) x-ray 1.565 A p25321 351 29..339 +5lct pdb Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a R-methyl-piperazine substituted Fasudil-derivative (Ligand 02) x-ray 1.615 A p25321 351 29..339 +5lcu pdb Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a S-methyl-piperazine substituted Fasudil-derivative (Ligand 01) x-ray 1.579 A p25321 351 29..339 +5li1 pdb Structure of a Par3-inhibitory peptide bound to PKCiota core kinase domain x-ray 2 A p41743 596 252..578 +5li9 pdb Structure of a nucleotide-bound form of PKCiota core kinase domain x-ray 1.79 A p41743 596 252..578 +5lih pdb Structure of a peptide-substrate bound to PKCiota core kinase domain x-ray 3.25 A;B p41743;p41743 596;596 ; 252..578;252..578 +5ljj pdb Crystal structure of human Mps1 (TTK) in complex with Reversine x-ray 3 A p33981 857 516..792 +5lma pdb HUMAN SPLEEN TYROSINE KINASE KINASE DOMAIN IN COMPLEX WITH AZANAPHTHYRIDINE INHIBITOR x-ray 1.43 A p43405 635 375..627 +5lmb pdb HUMAN SPLEEN TYROSINE KINASE KINASE DOMAIN IN COMPLEX WITH AZANAPHTHYRIDINE INHIBITOR x-ray 1.95 A;B p43405;p43405 635;635 ; 375..627;375..627 +5lmk pdb Structure of phopsho-CDK2-cyclin A in complex with an ATP-competitive inhibitor x-ray 2.4 A;C p24941;p24941 298;298 ; 1..292;1..292 +5loh pdb Kinase domain of human Greatwall x-ray 3.1 A;B q96gx5;q96gx5 879;879 ; 30..872;30..872 +5lpb pdb Crystal structure of the BRI1 kinase domain (865-1160) in complex with ADP from Arabidopsis thaliana x-ray 1.98 A o22476 1196 865..1155 +5lpv pdb Crystal structure of the BRI1 kinase domain (865-1160) in complex with AMPPNP and Mn from Arabidopsis thaliana x-ray 2.7 A o22476 1196 865..1155 +5lpw pdb Crystal structure of the apo-BRI1 kinase domain (865-1160) x-ray 2.431 A o22476 1196 865..1155 +5lpy pdb Crystal structure of the BRI1 kinase domain (865-1160) in complex with ATP from Arabidopsis thaliana x-ray 2.3 A o22476 1196 865..1155 +5lpz pdb Crystal structure of the BRI1 kinase domain (865-1196) in complex with ADP from Arabidopsis thaliana x-ray 2.48 A o22476 1196 865..1155 +5lqf pdb CDK1/CyclinB1/CKS2 in complex with NU6102 x-ray 2.06 A;D p06493;p06493 297;297 ; 1..291;1..291 +5luq pdb Crystal Structure of Human DNA-dependent Protein Kinase Catalytic Subunit (DNA-PKcs) x-ray 4.3 A;B ; ; ; ; +5lvl pdb Human PDK1 Kinase Domain in Complex with Compound PS653 Bound to the ATP-Binding Site x-ray 1.4 A o15530 556 79..400 +5lvm pdb Human PDK1 Kinase Domain in Complex with Adenine Bound to the ATP-Binding Site x-ray 1.26 A o15530 556 79..400 +5lvn pdb Human PDK1 Kinase Domain in Complex with Adenosine Bound to the ATP-Binding Site x-ray 1.379 A o15530 556 79..400 +5lvo pdb Human PDK1 Kinase Domain in Complex with Allosteric Compound PSE10 Bound to the PIF-Pocket x-ray 1.09 A o15530 556 79..400 +5lvp pdb Human PDK1 Kinase Domain in Complex with an HM-Peptide Bound to the PIF-Pocket x-ray 2.5 A;B;C;D ;;; ;;; ;;; ;;; +5lw1 pdb Crystal structure of DARPin-DARPin rigid fusion, variant DD_232_11_D12 in complex JNK1a1 and JIP1 peptide x-ray 3.2 B;E;H ;; ;; ;; ;; +5lwm pdb Crystal structure of JAK3 in complex with Compound 4 (FM381) x-ray 1.55 A p52333 1124 508..788,820..1097 +5lwn pdb Crystal structure of JAK3 in complex with Compound 5 (FM409) x-ray 1.6 A p52333 1124 508..788,820..1097 +5lxc pdb Crystal structure of DYRK2 in complex with EHT 5372 (Compound 1) x-ray 2.15 A;B q92630;q92630 601;601 ; 212..543;212..543 +5lxd pdb Crystal structure of DYRK2 in complex with EHT 1610 (compound 2) x-ray 2.58 A;B q92630;q92630 601;601 ; 212..543;212..543 +5lxm pdb Crystal structure of Aurora-A bound to a hydrocarbon-stapled proteomimetic of TPX2 x-ray 2.08 A o14965 403 120..386 +5m06 pdb Crystal structure of Mycobacterium tuberculosis PknI kinase domain x-ray 2 A;B p9wi69;p9wi69 585;585 ; 10..257;10..257 +5m07 pdb Crystal structure of Mycobacterium tuberculosis PknI kinase domain, C20A mutant x-ray 2.5 A;B p9wi69;p9wi69 585;585 ; 10..257;10..257 +5m08 pdb Crystal structure of Mycobacterium tuberculosis PknI kinase domain, C20A_R136A double mutant x-ray 3.03 A;B p9wi69;p9wi69 585;585 ; 10..257;10..257 +5m09 pdb Crystal structure of Mycobacterium tuberculosis PknI kinase domain, C20A_R136N double mutant x-ray 2.98 A;B p9wi69;p9wi69 585;585 ; 10..257;10..257 +5m0b pdb Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a short-chained N-(2-aminoethyl)isoquinoline-5-sulfonamide) Fasudil-derivative (Ligand 03) x-ray 1.506 A p25321 351 29..339 +5m0c pdb Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the Fasudil-fragment isoquinoline-5-sulfonamide x-ray 1.734 A p25321 351 29..339 +5m0l pdb Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (Ligand 02) x-ray 1.465 A p25321 351 29..339 +5m0u pdb Apostructure structure of cAMP-dependent Protein Kinase (PKA) from CHO cells with a peptidic inhibitor fragment x-ray 1.667 A p25321 351 29..339 +5m44 pdb Complex structure of human protein kinase CK2 catalytic subunit with a thieno[2,3-d]pyrimidin inhibitor crystallized under high-salt conditions x-ray 2.71 A p68400 391 5..328 +5m4c pdb Complex structure of human protein kinase CK2 catalytic subunit with a thieno[2,3-d]pyrimidin inhibitor crystallized under low-salt conditions x-ray 1.935 A p68400 391 5..328 +5m4f pdb Complex structure of human protein kinase CK2 catalytic subunit with the inhibitor 4'-carboxy-6,8-chloro-flavonol (FLC21) crystallized under low-salt conditions x-ray 1.519 A p68400 391 5..328 +5m4i pdb Complex structure of human protein kinase CK2 catalytic subunit with the inhibitor 4'-carboxy-6,8-chloro-flavonol (FLC21) crystallized under high-salt conditions x-ray 2.218 A p68400 391 5..328 +5m4u pdb ORTHORHOMBIC COMPLEX STRUCTURE OF HUMAN PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA') WITH THE INHIBITOR 4'-CARBOXY-6,8-CHLORO- FLAVONOL (FLC21) x-ray 2.195 A p19784 350 13..330 +5m51 pdb Nek2 bound to arylaminopurine compound 8 x-ray 1.899 A p51955 445 5..280 +5m53 pdb Nek2 bound to arylaminopurine inhibitor 11 x-ray 1.9 A p51955 445 5..280 +5m55 pdb Nek2 bound to arylaminopurine 71 x-ray 2.4 A p51955 445 5..280 +5m56 pdb Monoclinic complex structure of human protein kinase CK2 catalytic subunit (isoform CK2alpha') with the inhibitor 4'-carboxy-6,8-chloro-flavonol (FLC21) x-ray 2.237 A;B p19784;p19784 350;350 ; 13..330;13..330 +5m57 pdb Nek2 bound to arylaminopurine 6 x-ray 2.3 A p51955 445 5..280 +5m5a pdb Crystal structure of MELK in complex with an inhibitor x-ray 1.9 A q14680 651 8..308 +5m6u pdb HUMAN PI3KDELTA IN COMPLEX WITH LASW1579 x-ray 2.85 A o00329 1044 678..1033 +5m6v pdb Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a double methylated Fasudil-derivative x-ray 1.418 A p25321 351 29..339 +5m6y pdb Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative x-ray 1.367 A p25321 351 29..339 +5m71 pdb Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with an (R)-methyl substitued Fasudil-derivative. x-ray 1.488 A p25321 351 29..339 +5m75 pdb Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a (S)-methyl substitued Fasudil-derivative x-ray 1.538 A p25321 351 29..339 +5maf pdb Crystal structure of MELK in complex with an inhibitor x-ray 2.8 A q14680 651 8..308 +5mag pdb Crystal structure of MELK in complex with an inhibitor x-ray 2.35 A q14680 651 8..308 +5mah pdb Crystal structure of MELK in complex with an inhibitor x-ray 2 A q14680 651 8..308 +5mai pdb Crystal structure of MELK in complex with an inhibitor x-ray 2.15 A q14680 651 8..308 +5mhi pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule (5-chloro-2-methoxyphenyl)methanamine x-ray 1.489 A p25321 351 29..339 +5mhq pdb CCT068127 in complex with CDK2 x-ray 1.3 A p24941 298 1..292 +5mja pdb Kinase domain of human EphB1 bound to a quinazoline-based inhibitor x-ray 2.14 A;B p54762;p54762 984;984 ; 614..915;614..915 +5mjb pdb Kinase domain of human EphB1, G703C mutant, covalently bound to a quinazoline-based inhibitor x-ray 2.23 A;B p54762;p54762 984;984 ; 614..915;614..915 +5ml5 pdb Human p38alpha MAPK in complex with imidazolyl pyridine inhibitor 11b x-ray 1.9 A q16539 360 9..349 +5mmf pdb Crystal Structure of CK2alpha with Compound 7 bound x-ray 1.99 A;B p68400;p68400 391;391 ; 5..328;5..328 +5mmr pdb Crystal Structure of CK2alpha with N-((2-chloro-[1,1'-biphenyl]-4-yl)methyl)butane-1,4-diamine bound x-ray 2 A;B p68400;p68400 391;391 ; 5..328;5..328 +5mo4 pdb ABL1 kinase (T334I_D382N) in complex with asciminib and nilotinib x-ray 2.17 A p00519 1130 231..498 +5mo5 pdb Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound x-ray 2.04 A;B p68400;p68400 391;391 ; 5..328;5..328 +5mo6 pdb Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound x-ray 1.825 A;B p68400;p68400 391;391 ; 5..328;5..328 +5mo7 pdb Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound x-ray 2.15 A;B p68400;p68400 391;391 ; 5..328;5..328 +5mo8 pdb Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound x-ray 1.82 A;B p68400;p68400 391;391 ; 5..328;5..328 +5mod pdb Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound x-ray 2.08 A;B p68400;p68400 391;391 ; 5..328;5..328 +5moe pdb Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound x-ray 1.89 A;B p68400;p68400 391;391 ; 5..328;5..328 +5moh pdb Crystal structure of CK2alpha with ZT0583 bound. x-ray 1.38 A p68400 391 5..328 +5mot pdb Crystal structure of CK2alpha with ZT0627 bound x-ray 2.09 A p68400 391 5..328 +5mov pdb Crystal structure of Ck2alpha with ZT0633 bound x-ray 2.2 A p68400 391 5..328 +5mow pdb Crystal Structure of CK2alpha with ZT0432 bound x-ray 1.86 A;B p68400;p68400 391;391 ; 5..328;5..328 +5mp8 pdb Crystal Structure of CK2alpha with ZT0432 bound x-ray 1.92 A;B p68400;p68400 391;391 ; 5..328;5..328 +5mpj pdb 1-(2-chloro-[1,1'-biphenyl]-4-yl)-N-methylethanamine x-ray 2.14 A;B p68400;p68400 391;391 ; 5..328;5..328 +5mqv pdb Crystal structure of human Casein Kinase I delta in complex with 4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide x-ray 2.154 A;B;C;D;E;F p48730;p48730;p48730;p48730;p48730;p48730 415;415;415;415;415;415 ;;;;; 5..290;5..290;5..290;5..290;5..290;5..290 +5mrb pdb Crystal structure of human Mps1 (TTK) in complex with Cpd-5 x-ray 2.2 A p33981 857 516..792 +5mrd pdb Human PDK1-PKCiota Kinase Chimera in Complex with Allosteric Compound PS267 Bound to the PIF-Pocket x-ray 1.41 A o15530 556 79..400 +5mtx pdb Dibenzooxepinone inhibitor 12b in complex with p38 MAPK x-ray 1.8 A q16539 360 9..349 +5mty pdb Dibenzosuberone inhibitor 8e in complex with p38 MAPK x-ray 2.31 A q16539 360 9..349 +5mxx pdb Crystal structure of human SR protein kinase 1 (SRPK1) in complex with compound 1 x-ray 1.75 A q96sb4 655 67..654 +5my8 pdb Crystal structure of SRPK1 in complex with SPHINX31 x-ray 1.7 A q96sb4 655 67..654 +5myv pdb Crystal structure of SRPK2 in complex with compound 1 x-ray 2.9 A;B;C;D p78362;p78362;p78362;p78362 688;688;688;688 ;;; 68..687;68..687;68..687;68..687 +5mz3 pdb P38 ALPHA MUTANT C162S IN COMPLEX WITH CMPD2 [N-(4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-(trifluoromethyl)benzamide] x-ray 2.15 A q16539 360 9..349 +5mzl pdb Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule N-quinolin-5-ylpyridine-3-carboxamide x-ray 1.955 A +5n1d pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-methyl-1-(5-pyridin-3-yloxyfuran-2-yl)methanamine x-ray 1.609 A p25321 351 29..339 +5n1e pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylacetamide x-ray 1.529 A p25321 351 29..339 +5n1f pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-quinolin-5-ylpyridine-3-carboxamide x-ray 1.12 A p25321 351 29..339 +5n1g pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-(2-Amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one x-ray 1.14 A p25321 351 29..339 +5n1h pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule Methyl 4-(aminomethyl)benzoate x-ray 1.18 A p25321 351 29..339 +5n1k pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-amino-1-(4-fluorophenyl)ethanol x-ray 1.8 A p25321 351 29..339 +5n1l pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2,5-dimethyl-N-pyridin-4-ylfuran-3-carboxamide x-ray 1.489 A p25321 351 29..339 +5n1m pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule (5-chloro-2-methoxyphenyl)methanamine x-ray 1.436 A p25321 351 29..339 +5n1n pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-chloro-9-propan-2-ylpurine x-ray 1.405 A p25321 351 29..339 +5n1o pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-chloro-4-(chloromethyl)-5-hydroxyphenyl)ethan-1-one x-ray 1.8 A p25321 351 29..339 +5n1v pdb Crystal structure of the protein kinase CK2 catalytic subunit in complex with pyrazolo-pyrimidine macrocyclic ligand x-ray 2.52 A;B p68400;p68400 391;391 ; 5..328;5..328 +5n23 pdb Protein kinase A mutants as surrogate model for Aurora B with AT9283 inhibitor x-ray 2.088 A p17612 351 30..339 +5n32 pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-chlorobenzyl carbamimidothioate x-ray 1.833 A p25321 351 29..339 +5n33 pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-amino-5-(trifluoromethyl)-1H-pyridin-2-one x-ray 1.434 A p25321 351 29..339 +5n36 pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3H-isoindol-2-ium-1-amine x-ray 1.58 A p25321 351 29..339 +5n37 pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine x-ray 1.589 A p25321 351 29..339 +5n39 pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)pyrrolidine x-ray 1.45 A p25321 351 29..339 +5n3a pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-amine x-ray 1.404 A p25321 351 29..339 +5n3b pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(pyridin-3-yl)ethanamine x-ray 1.64 A p25321 351 29..339 +5n3c pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule Thiophene-3-Carboximidamide x-ray 1.772 A p25321 351 29..339 +5n3d pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-(trifluoromethyl)benzenecarboximidamide x-ray 1.77 A p25321 351 29..339 +5n3e pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 6-dimethylaminopyridine-3-carboxylic acid x-ray 1.529 A p25321 351 29..339 +5n3f pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-[3-(aminomethyl)phenyl]acetamide x-ray 1.68 A p25321 351 29..339 +5n3g pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule (R)-1,4-oxazepan-6-ol x-ray 1.16 A p25321 351 29..339 +5n3h pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule pyridine-3-carboxamide x-ray 1.36 A p25321 351 29..339 +5n3i pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule methyl (2S)-2-amino-3-phenylpropanoate x-ray 1.14 A p25321 351 29..339 +5n3j pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Nitrobenzoic acid x-ray 1.12 A p25321 351 29..339 +5n3k pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule O-guanidino-L-homoserine x-ray 1.33 A p25321 351 29..339 +5n3l pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol x-ray 1.38 A p25321 351 29..339 +5n3m pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule D-arginine x-ray 1.229 A p25321 351 29..339 +5n3n pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule [(2R)-2,4-dihydroxy-4-oxobutyl]-trimethylazanium x-ray 1.224 A p25321 351 29..339 +5n3o pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-(1,3-oxazol-5-yl)aniline x-ray 1.32 A p25321 351 29..339 +5n3p pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 1H-Indol-5-ol x-ray 1.58 A p25321 351 29..339 +5n3q pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-Aminobenzamide x-ray 1.31 A p25321 351 29..339 +5n3r pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(carbamoylamino)-4-methylsulfanylbutanoic acid x-ray 1.36 A p25321 351 29..339 +5n3s pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Hydroxybenzamide x-ray 1.14 A p25321 351 29..339 +5n3t pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 5-Chlorothiophene-2-sulfonamide x-ray 1.209 A p25321 351 29..339 +5n4n pdb Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 3,4-dimethyl-5-(1H-1,2,4-triazol-3-yl)thiophene-2-carbonitrile x-ray 2.09 A +5n4o pdb Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule (E)-3-(p-tolyl)acrylic acid x-ray 2.22 A +5n4r pdb Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 2-(azepan-1-yl)-1-(1H-indol-3-yl)propan-1-one x-ray 2.13 A +5n4u pdb Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule 5-(2-amino-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one x-ray 2.202 A +5n4v pdb Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule 2-cyclopropyl-4,5-dimethylthieno[5,4-d]pyrimidine-6-carboxylic acid x-ray 1.85 A +5n4x pdb Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule 4,5-dibromothiophene-2-carbohydrazide x-ray 2.2 A +5n4y pdb Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 2,5-dihydro-1H-isothiochromeno[3,4-d]pyrazol-3-one x-ray 2.56 A +5n4z pdb Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule (E)-4-(4-hydroxyphenyl)but-3-en-2-one x-ray 2.257 A +5n50 pdb Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 2-(4-chlorophenyl)sulfanylacetohydrazide x-ray 1.92 A +5n51 pdb Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 3,4-Dibromothiophene-2-carboxylic acid x-ray 2.118 A +5n52 pdb Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule (E)-3-(2,3-dimethoxyphenyl)acrylic acid x-ray 2.252 A +5n5l pdb Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-1H-indole-3-carboxylate x-ray 1.97 A +5n5m pdb Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and (R)-3-(2-((isoquinolin-5-ylmethyl)(methyl)carbamoyl)phenyl)pyrrolidin-1-ium x-ray 2.21 A +5n63 pdb Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9c x-ray 2.4 A q16539 360 9..349 +5n64 pdb Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9g x-ray 2.4 A q16539 360 9..349 +5n65 pdb Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9h x-ray 2 A q16539 360 9..349 +5n66 pdb Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9j x-ray 2.4 A q16539 360 9..349 +5n67 pdb Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9l x-ray 1.9 A q16539 360 9..349 +5n68 pdb Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9m x-ray 1.85 A q16539 360 9..349 +5n7p pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile x-ray 1.501 A p25321 351 29..339 +5n7u pdb cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Bromo-3,5-dimethyl-1H-pyrazole x-ray 1.371 A p25321 351 29..339 +5n7v pdb TTK kinase domain in complex with MPI-0479605 x-ray 2.52 A p33981 857 516..792 +5n84 pdb TTK kinase domain in complex with Mps-BAY2b x-ray 2.3 A p33981 857 516..792 +5n87 pdb TTK kinase domain in complex with NTRC 0066-0 x-ray 2.29 A p33981 857 516..792 +5n93 pdb TTK kinase domain in complex with TC-Mps1-12 x-ray 2.1 A p33981 857 516..792 +5n9k pdb Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive, tight-binding dibenzofuran inhibitor TF107 (5) x-ray 1.643 A p68400 391 5..328 +5n9l pdb Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive dibenzofuran inhibitor TF (4b) x-ray 1.79 A p68400 391 5..328 +5n9n pdb Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive, tight-binding dibenzofuran inhibitor TF85 (4a) x-ray 1.841 A p68400 391 5..328 +5n9s pdb TTK kinase domain in complex with BAY 1161909 x-ray 2.3 A p33981 857 516..792 +5na0 pdb TTK kinase domain in complex with a PEG-linked pyrimido-indolizine x-ray 2.9 A p33981 857 516..792 +5nad pdb TTK kinase domain in complex with BAY 1217389 x-ray 2.8 A p33981 857 516..792 +5ncl pdb Crystal structure of the Cbk1-Mob2 kinase-coactivator complex with an SSD1 peptide x-ray 3.15 A p53894 756 334..713 +5ncy pdb mPI3Kd IN COMPLEX WITH inh1 x-ray 1.9 A o35904 1043 677..1032 +5ncz pdb mPI3Kd IN COMPLEX WITH inh1 x-ray 1.94 A o35904 1043 677..1032 +5ndt pdb Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule (E)-3-(2-(thiophen-2-yl)vinyl)-3,4-dihydroquinoxalin-2(1H)-one x-ray 1.985 A +5nev pdb CDK2/Cyclin A in complex with compound 73 x-ray 2.97 A;C p24941;p24941 298;298 ; 1..292;1..292 +5ng0 pdb Structure of RIP2K(L294F) with bound AMPPCP x-ray 2 A;B o43353;o43353 540;540 ; 11..297;11..297 +5ng2 pdb Structure of RIP2K(D146N) with bound Staurosporine x-ray 2.8 A;B o43353;o43353 540;540 ; 11..297;11..297 +5ng3 pdb Structure of inactive kinase RIP2K(K47R) x-ray 2.6 A;B;C;D o43353;o43353;o43353;o43353 540;540;540;540 ;;; 11..297;11..297;11..297;11..297 +5ngb pdb X-Ray Diffraction Crystal Structure of the murine PI3K p110delta in complex with a pan inhibitor x-ray 2.9 A o35904 1043 677..1032 +5ngu pdb Human Erk2 with an Erk1/2 inhibitor x-ray 2.74 A p28482 360 19..322 +5nhf pdb Human Erk2 with an Erk1/2 inhibitor x-ray 2.14 A p28482 360 19..322 +5nhh pdb Human Erk2 with an Erk1/2 inhibitor x-ray 1.94 A p28482 360 19..322 +5nhj pdb Human Erk2 with an Erk1/2 inhibitor x-ray 2.12 A p28482 360 19..322 +5nhl pdb Human Erk2 with an Erk1/2 inhibitor x-ray 2.07 A p28482 360 19..322 +5nho pdb Human Erk2 with an Erk1/2 inhibitor x-ray 2.24 A p28482 360 19..322 +5nhp pdb Human Erk2 with an Erk1/2 inhibitor x-ray 1.99 A p28482 360 19..322 +5nhv pdb Human Erk2 with an Erk1/2 inhibitor x-ray 2 A p28482 360 19..322 +5njz pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1g x-ray 1.768 A p29317 976 605..909 +5nk0 pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1j x-ray 1.597 A p29317 976 605..909 +5nk1 pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1k x-ray 1.548 A p29317 976 605..909 +5nk2 pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2b x-ray 1.649 A p29317 976 605..909 +5nk3 pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1l x-ray 1.586 A p29317 976 605..909 +5nk4 pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2c x-ray 1.45 A p29317 976 605..909 +5nk5 pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1m x-ray 1.329 A p29317 976 605..909 +5nk6 pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2d x-ray 1.267 A p29317 976 605..909 +5nk7 pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2a x-ray 1.889 A p29317 976 605..909 +5nk8 pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2f x-ray 1.761 A p29317 976 605..909 +5nk9 pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2e x-ray 1.588 A p29317 976 605..909 +5nka pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2g x-ray 1.377 A p29317 976 605..909 +5nkb pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 4a x-ray 1.5 A p29317 976 605..909 +5nkc pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2h x-ray 1.448 A p29317 976 605..909 +5nkd pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2i x-ray 1.408 A p29317 976 605..909 +5nke pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3a x-ray 1.39 A p29317 976 605..909 +5nkf pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3b x-ray 1.099 A p29317 976 605..909 +5nkg pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3d x-ray 1.1 A p29317 976 605..909 +5nkh pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3e x-ray 1.29 A p29317 976 605..909 +5nki pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 4b x-ray 1.675 A p29317 976 605..909 +5np0 pdb Closed dimer of human ATM (Ataxia telangiectasia mutated) em 5.7 A;B q13315;q13315 3056;3056 ; 2623..2974;2623..2974 +5np1 pdb Open protomer of human ATM (Ataxia telangiectasia mutated) em 5.7 A q13315 3056 2623..2974 +5nqc pdb CK2alpha in complex with NMR154 x-ray 2 A p68400 391 5..328 +5ntj pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compound RKp032 x-ray 1.56 A p25321 351 29..339 +5ntt pdb Crystal structure of human Mps1 (TTK) C604Y mutant in complex with NMS-P715 x-ray 2.75 A p33981 857 516..792 +5nud pdb FIBROBLAST GROWTH FACTOR RECEPTOR 4 KINASE DOMAIN (449-753) IN COMPLEX WITH IRREVERSIBLE LIGAND CGA159527 x-ray 2.5 A;B p22455;p22455 802;802 ; 458..743;458..743 +5nw8 pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and Fasudil x-ray 2.086 A p25321 351 29..339 +5nwz pdb FIBROBLAST GROWTH FACTOR RECEPTOR 4 KINASE DOMAIN (449-753) IN COMPLEX WITH IRREVERSIBLE LIGAND CGA159527 x-ray 2.37 A;B p22455;p22455 802;802 ; 458..743;458..743 +5nxc pdb LIM Domain Kinase 1 (LIMK1) In Complex With PF-00477736 x-ray 2.25 L p53667 647 329..616 +5nxd pdb LIM Domain Kinase 2 (LIMK2) In Complex With TH-300 x-ray 1.9 A;B p53671;p53671 638;638 ; 304..597;304..597 +5nzz pdb Crystal structure of phosphorylated p38aMAPK in complex with TAB1 x-ray 2.6 E;F;G;H p47811;p47811;p47811;p47811 360;360;360;360 ;;; 9..349;9..349;9..349;9..349 +5o0e pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and Fasudil x-ray 1.5 A p25321 351 29..339 +5o0y pdb TLK2 kinase domain from human x-ray 2.86 A q86ue8 772 452..748 +5o11 pdb Crystal structure of PIM1 kinase in complex with small-molecule inhibitor x-ray 2.4 A p11309 313 36..296 +5o12 pdb Crystal structure of PIM1 kinase in complex with small-molecule inhibitor x-ray 2.4 A p11309 313 36..296 +5o13 pdb Crystal structure of PIM1 kinase in complex with small-molecule inhibitor x-ray 2.44 A p11309 313 36..296 +5o1s pdb Dimethyl fumarate is an allosteric covalent inhibitor of the p90 ribosomal S6 kinases x-ray 1.9 A p18654 740 66..390,402..717 +5o1v pdb Crystal structure of WNK3 kinase domain in a monophosphorylated apo state (A-loop swapped) x-ray 1.723 A;B q9byp7;q9byp7 1800;1800 ; 152..406;152..406 +5o21 pdb Crystal structure of WNK3 kinase domain in a monophosphorylated state with chloride bound in the active site x-ray 2.06 A;B q9byp7;q9byp7 1800;1800 ; 152..406;152..406 +5o23 pdb Crystal structure of WNK3 kinase domain in a monophosphorylated apo state x-ray 2.25 A;B q9byp7;q9byp7 1800;1800 ; 152..406;152..406 +5o26 pdb Crystal structure of WNK3 kinase domain in a diphosphorylated state and in complex with AMP-PNP/Mg2+ x-ray 2.379 A;B q9byp7;q9byp7 1800;1800 ; 152..406;152..406 +5o2b pdb Crystal structure of WNK3 kinase domain in a diphosphorylated state and in a complex with the inhibitor PP-121 x-ray 2.038 A;B q9byp7;q9byp7 1800;1800 ; 152..406;152..406 +5o2c pdb Crystal structure of WNK3 kinase and CCT1 didomain in a unphosphorylated state x-ray 2.4 A q9byp7 1800 152..406 +5o49 pdb Human FGF in complex with a covalent inhibitor x-ray 1.91 A;B p11362;p11362 822;822 ; 468..754;468..754 +5o4a pdb Human FGF in complex with a covalent inhibitor x-ray 2.01 A;B p11362;p11362 822;822 ; 468..754;468..754 +5o5m pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and RKp117 x-ray 1.583 A p25321 351 29..339 +5o7i pdb ERK5 in complex with a pyrrole inhibitor x-ray 2.38 A q13164 816 48..356 +5o83 pdb Discovery of CDZ173 (leniolisib), Representing a Structurally Novel Class of PI3K Delta-Selective Inhibitors x-ray 2.9 A o35904 1043 677..1032 +5o8u pdb Covalent Inhibitor 4b bound to the Lipid Pocket of p38alpha Mutant S252C x-ray 2 A q16539 360 9..349 +5o8v pdb Covalent Inhibitor 4a bound to the Lipid Pocket of p38alpha Mutant S251C x-ray 2 A q16539 360 9..349 +5o90 pdb Crystal structure of a P38alpha T185G mutant in complex with TAB1 peptide. x-ray 2.49 A p47811 360 9..349 +5o91 pdb Crystal structure of human Mps1 (TTK) C604W mutant in complex with Cpd-5 x-ray 3.2 A p33981 857 516..792 +5oat pdb PINK1 structure x-ray 2.78 A;B;C;D;E;F d6wmx4;d6wmx4;d6wmx4;d6wmx4;d6wmx4;d6wmx4 570;570;570;570;570;570 ;;;;; 153..478;153..478;153..478;153..478;153..478;153..478 +5obj pdb Aurora A kinase in complex with 2-(3-fluorophenyl)quinoline-4-carboxylic acid and ATP x-ray 2.901 A o14965 403 120..386 +5obr pdb Aurora A kinase in complex with 2-(3-chloro-5-fluorophenyl)quinoline-4-carboxylic acid and JNJ-7706621 x-ray 2.62 A o14965 403 120..386 +5odt pdb Aurora-A in complex with TACC3 x-ray 2.021 A o14965 403 120..386 +5oej pdb Structure of Tra1 subunit within the chromatin modifying complex SAGA em 5.7 B c4qyv4 3825 3384..3755 +5ojs pdb Cryo-EM structure of the SAGA and NuA4 coactivator subunit Tra1 em 3.7 T p38811 3744 3307..3703 +5ok3 pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp241 and Fasudil x-ray 1.588 A p25321 351 29..339 +5okt pdb Crystal structure of human Casein Kinase I delta in complex with IWP-2 x-ray 2.13 A;B;C;D p48730;p48730;p48730;p48730 415;415;415;415 ;;; 5..290;5..290;5..290;5..290 +5ol3 pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and RKp117 x-ray 1.58 A p25321 351 29..339 +5omg pdb p38alpha in complex with pyrazolobenzothiazine inhibitor COXP4M12 x-ray 2 A q16539 360 9..349 +5omh pdb p38alpha in complex with pyrazolobenzothiazine inhibitor COXH11 x-ray 2.5 A q16539 360 9..349 +5omy pdb HIGH-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR 4P x-ray 1.95 A p68400 391 5..328 +5one pdb Crystal structure of Aurora-A in complex with FMF-03-145-1 (compound 2) x-ray 2.6 A o14965 403 120..386 +5oni pdb LOW-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR 4P x-ray 2 A;B p68400;p68400 391;391 ; 5..328;5..328 +5oo0 pdb Cdk2(WT) covalent adduct with D28 at C177 x-ray 1.6 A p24941 298 1..292 +5oo1 pdb Cdk2(F80C, C177A) covalent adduct with C37 at F80C x-ray 2 A p24941 298 1..292 +5oo3 pdb Cdk2(F80C, C177A) with covalent ligand at F80C x-ray 1.73 A p24941 298 1..292 +5ooi pdb STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA') IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR 4P x-ray 1.998 A;B p19784;p19784 350;350 ; 13..330;13..330 +5oop pdb Structure of CHK1 10-pt. mutant complex with AMP-PNP x-ray 1.7 A o14757 476 6..317 +5oor pdb Structure of CHK1 10-pt. mutant complex with staurosporine x-ray 1.9 A o14757 476 6..317 +5oot pdb Structure of CHK1 10-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor x-ray 2.1 A o14757 476 6..317 +5op2 pdb Structure of CHK1 10-pt. mutant complex with arylbenzamide LRRK2 inhibitor x-ray 1.9 A o14757 476 6..317 +5op4 pdb Structure of CHK1 10-pt. mutant complex with aminopyrimidine LRRK2 inhibitor x-ray 2 A o14757 476 6..317 +5op5 pdb Structure of CHK1 10-pt. mutant complex with pyrrolopyrimidine LRRK2 inhibitor x-ray 1.9 A o14757 476 6..317 +5op7 pdb Structure of CHK1 10-pt. mutant complex with pyrrolopyrimidine LRRK2 inhibitor x-ray 1.8 A o14757 476 6..317 +5opb pdb Structure of CHK1 10-pt. mutant complex with indazole LRRK2 inhibitor x-ray 1.55 A o14757 476 6..317 +5opr pdb Structure of CHK1 10-pt. mutant complex with aminopyridine LRRK2 inhibitor x-ray 1.95 A o14757 476 6..317 +5ops pdb Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor x-ray 2 A o14757 476 6..317 +5opu pdb Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor x-ray 1.55 A o14757 476 6..317 +5opv pdb Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor x-ray 1.9 A o14757 476 6..317 +5oq4 pdb PQR309 - a Potent, Brain-Penetrant, Orally Bioavailable, pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology x-ray 2.7 A p48736 1102 728..1089 +5oq5 pdb Structure of CHK1 8-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor x-ray 1.4 A o14757 476 6..317 +5oq6 pdb Structure of CHK1 12-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor x-ray 1.95 A o14757 476 6..317 +5oq7 pdb Structure of CHK1 8-pt. mutant complex with arylbenzamide LRRK2 inhibitor x-ray 2.1 A;B o14757;o14757 476;476 ; 6..317;6..317 +5oq8 pdb Structure of CHK1 12-pt. mutant complex with arylbenzamide LRRK2 inhibitor x-ray 2 A o14757 476 6..317 +5oqu pdb The crystal structure of CK2alpha in complex with compound 5 x-ray 2.324 A;B p68400;p68400 391;391 ; 5..328;5..328 +5orh pdb The crystal structure of CK2alpha in complex with compound 2 x-ray 1.75 A;B p68400;p68400 391;391 ; 5..328;5..328 +5orj pdb The crystal structure of CK2alpha in complex with compound 3 x-ray 1.99 A;B p68400;p68400 391;391 ; 5..328;5..328 +5ork pdb The crystal structure of CK2alpha in complex with compound 6 x-ray 2.143 A;B p68400;p68400 391;391 ; 5..328;5..328 +5orl pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 1.69 A o14965 403 120..386 +5orn pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 2.19 A o14965 403 120..386 +5oro pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 2.12 A o14965 403 120..386 +5orp pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 2.19 A o14965 403 120..386 +5orr pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 2.09 A o14965 403 120..386 +5ors pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 1.98 A o14965 403 120..386 +5ort pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 2.56 A o14965 403 120..386 +5orv pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 1.88 A o14965 403 120..386 +5orw pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 2 A o14965 403 120..386 +5orx pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 1.88 A o14965 403 120..386 +5ory pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 1.99 A o14965 403 120..386 +5orz pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 1.92 A o14965 403 120..386 +5os0 pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 1.74 A o14965 403 120..386 +5os1 pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 1.9 A o14965 403 120..386 +5os2 pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 1.92 A o14965 403 120..386 +5os3 pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 1.81 A o14965 403 120..386 +5os4 pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 1.88 A o14965 403 120..386 +5os5 pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 1.74 A o14965 403 120..386 +5os6 pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 2.2 A o14965 403 120..386 +5os7 pdb The crystal structure of CK2alpha in complex with compound 4 x-ray 1.66 A;B p68400;p68400 391;391 ; 5..328;5..328 +5os8 pdb The crystal structure of CK2alpha in complex with compound 11 x-ray 1.55 A p68400 391 5..328 +5osd pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 1.99 A o14965 403 120..386 +5ose pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 1.9 A o14965 403 120..386 +5osf pdb Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment x-ray 1.89 A o14965 403 120..386 +5osj pdb Cdk2(WT) with covalent adduct at C177 x-ray 1.83 A p24941 298 1..292 +5osl pdb The crystal structure of CK2alpha in complex with compound 7 x-ray 1.95 A p68400 391 5..328 +5osm pdb Cdk2(F80C, C177A) with covalent adduct at C80 x-ray 1.77 A p24941 298 1..292 +5osp pdb The crystal structure of CK2alpha in complex with an analogue of compound 1 x-ray 1.91 A p68400 391 5..328 +5osr pdb The crystal structure of CK2alpha in complex with an analogue of compound 1 x-ray 1.57 A p68400 391 5..328 +5osu pdb The crystal structure of CK2alpha in complex with analogues of compound 1 x-ray 1.63 A p68400 391 5..328 +5osz pdb The crystal structure of CK2alpha in complex with compound 23 x-ray 2 A p68400 391 5..328 +5ot3 pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp191 and RKp117 x-ray 2.04 A p25321 351 29..339 +5ot5 pdb The crystal structure of CK2alpha in complex with compound 24 x-ray 1.63 A;B p68400;p68400 391;391 ; 5..328;5..328 +5ot6 pdb The crystal structure of CK2alpha in complex with compound 19 x-ray 1.94 A;B p68400;p68400 391;391 ; 5..328;5..328 +5otd pdb The crystal structure of CK2alpha in complex with compound 25 x-ray 1.57 A;B p68400;p68400 391;391 ; 5..328;5..328 +5ote pdb MRCK beta in complex with BDP-00008900 x-ray 1.68 A q9y5s2 1711 56..396 +5otf pdb MRCK beta in complex with BDP-00009066 x-ray 2 A q9y5s2 1711 56..396 +5otg pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and RKp190 x-ray 1.73 A p25321 351 29..339 +5oth pdb The crystal structure of CK2alpha in complex with compound 26 x-ray 1.69 A;B p68400;p68400 391;391 ; 5..328;5..328 +5oti pdb The crystal structure of CK2alpha in complex with compound 27 x-ray 1.59 A p68400 391 5..328 +5otl pdb The crystal structure of CK2alpha in complex with compound 29 x-ray 1.57 A;B p68400;p68400 391;391 ; 5..328;5..328 +5oto pdb The crystal structure of CK2alpha in complex with compound 30 x-ray 1.51 A;B p68400;p68400 391;391 ; 5..328;5..328 +5otp pdb The crystal structure of CK2alpha in complex with an analogue of compound 22 x-ray 1.57 A;B p68400;p68400 391;391 ; 5..328;5..328 +5otq pdb The crystal structure of CK2alpha in complex with compound 33 x-ray 1.38 A p68400 391 5..328 +5otr pdb The crystal structure of CK2alpha in complex with compound 14 x-ray 1.52 A p68400 391 5..328 +5ots pdb The crystal structure of CK2alpha in complex with an analogue of compound 22 x-ray 1.9 A p68400 391 5..328 +5oty pdb The crystal structure of CK2alpha in complex with CAM4712 x-ray 1.48 A p68400 391 5..328 +5otz pdb The crystal structure of CK2alpha in complex with compound 1 x-ray 1.46 A p68400 391 5..328 +5oua pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compound RKp017 x-ray 1.67 A p25321 351 29..339 +5ouc pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp191 and RKp190 x-ray 1.46 A p25321 351 29..339 +5oue pdb The crystal structure of CK2alpha in complex with compound 20 x-ray 2.01 A;B p68400;p68400 391;391 ; 5..328;5..328 +5oul pdb The crystal structure of CK2alpha in complex with compound 9 x-ray 1.34 A p68400 391 5..328 +5oum pdb The crystal structure of CK2alpha in complex with compound 21 x-ray 2.05 A;B p68400;p68400 391;391 ; 5..328;5..328 +5ous pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp193 x-ray 2.21 A p25321 351 29..339 +5ouu pdb The crystal structure of CK2alpha in complex with compound 22 x-ray 1.81 A;B p68400;p68400 391;391 ; 5..328;5..328 +5owh pdb High salt structure of human protein kinase CK2alpha in complex with 3-aminopropyl-4,5,6,7-tetrabromobenzimidazol x-ray 2.3 A p68400 391 5..328 +5owl pdb Low salt structure of human protein kinase CK2alpha in complex with 3-aminopropyl-4,5,6,7-tetrabromobenzimidazol x-ray 2.23 A;B p68400;p68400 391;391 ; 5..328;5..328 +5owq pdb Human STK10 bound to dovitinib x-ray 2.7 A;B o94804;o94804 968;968 ; 31..302;31..302 +5owr pdb Human STK10 bound to dasatinib x-ray 2.3 A o94804 968 31..302 +5oxg pdb Crystal structure of the ACVR1 (ALK2) kinase in complex with LDN-212854 x-ray 2.13 A;B;C;D q04771;q04771;q04771;q04771 509;509;509;509 ;;; 186..496;186..496;186..496;186..496 +5oy4 pdb GSK3beta complex with N-(6-(3,4-dihydroxyphenyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)acetamide x-ray 3.2 A;B p49841;p49841 420;420 ; 55..377;55..377 +5oy6 pdb Crystal structure of the ACVR1 (ALK2) kinase in complex with cyclical inhibitor OD36. x-ray 2.56 A;B;C;D q04771;q04771;q04771;q04771 509;509;509;509 ;;; 186..496;186..496;186..496;186..496 +5oyf pdb The crystal structure of CK2alpha in complex with compound 31 x-ray 1.54 A p68400 391 5..328 +5p9f pdb BTK IN COMPLEX WITH GDC-0834 x-ray 1.71 A q06187 659 382..648 +5p9g pdb Structure of BTK with RN486 x-ray 1.75 A q06187 659 382..648 +5p9h pdb BTK1 COCRYSTALLIZED WITH RN983 x-ray 1.95 A q06187 659 382..648 +5p9i pdb BTK1 SOAKED WITH IBRUTINIB-Rev x-ray 1.11 A q06187 659 382..648 +5p9j pdb BTK1 COCRYSTALLIZED WITH IBRUTINIB x-ray 1.08 A q06187 659 382..648 +5p9k pdb CRYSTAL STRUCTURE OF BTK with CNX 774 x-ray 1.28 A q06187 659 382..648 +5p9l pdb BTK1 IN COMPLEX WITH CC 292 x-ray 1.25 A q06187 659 382..648 +5p9m pdb BTK1 BINDS COVALENTLY TO HY-15771 ONO-4059 x-ray 1.41 A q06187 659 382..648 +5qik pdb TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide x-ray 1.58 A p36897 503 180..492 +5qil pdb TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(6-METHOXYPYRIDIN-3-YL)-1H-PYRROLO[3,2-B]PYRIDIN-2-YL]PYRIDIN-2-YL}ACETAMIDE x-ray 1.98 A p36897 503 180..492 +5qim pdb TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(5-METHOXYPYRIDIN-2-YL)-1H-PYRROLO[3,2-B] PYRIDIN-2-YL]PYRIDIN-2-YL}ACETAMIDE x-ray 1.75 A p36897 503 180..492 +5qin pdb TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN IN COMPLEX WITH N- {4-[3-(6-METHOXYPYRIDIN-3-YL)-1H-PYRROLO[3,2-B]PYRIDIN-2- YL]PYRIDIN-2-YL}ACETAMIDE x-ray 1.57 A p37173 567 244..537 +5qtz pdb TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH 6-[1-(2,2-DIFLUOROETHYL)-4-(6-METHYLPYRIDIN-2-YL)-1H-IMIDAZOL-5-YL]IMIDAZO[1,2-A]PYRIDINE x-ray 1.83 A p36897 503 180..492 +5qu0 pdb TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH 6-[4-(3-CHLORO-4-FLUOROPHENYL)-1-(2-HYDROXYETHYL)-1H-IMIDAZOL-5-YL]IMIDAZO[1,2-B]PYRIDAZINE-3-CARBONITRILE x-ray 1.67 A p36897 503 180..492 +5r8u pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N05703b in complex with MAP kinase p38-alpha x-ray 1.48 A p47811 360 9..349 +5r8v pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09139b in complex with MAP kinase p38-alpha x-ray 1.479 A p47811 360 9..349 +5r8w pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment K00283c in complex with MAP kinase p38-alpha x-ray 1.5 A p47811 360 9..349 +5r8x pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11396a in complex with MAP kinase p38-alpha x-ray 1.73 A p47811 360 9..349 +5r8y pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08078b in complex with MAP kinase p38-alpha x-ray 1.679 A p47811 360 9..349 +5r8z pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N01381c in complex with MAP kinase p38-alpha x-ray 1.65 A p47811 360 9..349 +5r90 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11145a in complex with MAP kinase p38-alpha x-ray 1.619 A p47811 360 9..349 +5r91 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL057 in complex with MAP kinase p38-alpha x-ray 1.731 A p47811 360 9..349 +5r92 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL063 in complex with MAP kinase p38-alpha x-ray 1.66 A p47811 360 9..349 +5r93 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL077 in complex with MAP kinase p38-alpha x-ray 1.489 A p47811 360 9..349 +5r94 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL081 in complex with MAP kinase p38-alpha x-ray 1.45 A p47811 360 9..349 +5r95 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL093 in complex with MAP kinase p38-alpha x-ray 1.59 A p47811 360 9..349 +5r96 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL095 in complex with MAP kinase p38-alpha x-ray 1.767 A p47811 360 9..349 +5r97 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13662a in complex with MAP kinase p38-alpha x-ray 1.438 A p47811 360 9..349 +5r98 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14109a in complex with MAP kinase p38-alpha x-ray 1.68 A p47811 360 9..349 +5r99 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13619a in complex with MAP kinase p38-alpha x-ray 1.89 A p47811 360 9..349 +5r9a pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13838a in complex with MAP kinase p38-alpha x-ray 1.53 A p47811 360 9..349 +5r9b pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13866a in complex with MAP kinase p38-alpha x-ray 1.657 A p47811 360 9..349 +5r9c pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14074a in complex with MAP kinase p38-alpha x-ray 1.74 A p47811 360 9..349 +5r9d pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment S00888c in complex with MAP kinase p38-alpha x-ray 1.69 A p47811 360 9..349 +5r9e pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13693a in complex with MAP kinase p38-alpha x-ray 1.775 A p47811 360 9..349 +5r9f pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13724a in complex with MAP kinase p38-alpha x-ray 1.986 A p47811 360 9..349 +5r9g pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment PC587 in complex with MAP kinase p38-alpha x-ray 1.73 A p47811 360 9..349 +5r9h pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ658 in complex with MAP kinase p38-alpha x-ray 1.49 A p47811 360 9..349 +5r9i pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ795 in complex with MAP kinase p38-alpha x-ray 1.813 A p47811 360 9..349 +5r9j pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14231a in complex with MAP kinase p38-alpha x-ray 1.52 A p47811 360 9..349 +5r9k pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14246a in complex with MAP kinase p38-alpha x-ray 1.498 A p47811 360 9..349 +5r9l pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14274a in complex with MAP kinase p38-alpha x-ray 1.47 A p47811 360 9..349 +5r9m pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13418a in complex with MAP kinase p38-alpha x-ray 1.809 A p47811 360 9..349 +5r9n pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13421a in complex with MAP kinase p38-alpha x-ray 1.688 A p47811 360 9..349 +5r9o pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N06122b in complex with MAP kinase p38-alpha x-ray 1.6 A p47811 360 9..349 +5r9p pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13430a in complex with MAP kinase p38-alpha x-ray 1.72 A p47811 360 9..349 +5r9q pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N07422b in complex with MAP kinase p38-alpha x-ray 1.645 A p47811 360 9..349 +5r9r pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13413a in complex with MAP kinase p38-alpha x-ray 1.76 A p47811 360 9..349 +5r9s pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13470a in complex with MAP kinase p38-alpha x-ray 1.7 A p47811 360 9..349 +5r9t pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13477a in complex with MAP kinase p38-alpha x-ray 1.8 A p47811 360 9..349 +5r9u pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13475a in complex with MAP kinase p38-alpha x-ray 1.67 A p47811 360 9..349 +5r9v pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13596a in complex with MAP kinase p38-alpha x-ray 1.45 A p47811 360 9..349 +5r9w pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13598a in complex with MAP kinase p38-alpha x-ray 1.89 A p47811 360 9..349 +5r9x pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13611a in complex with MAP kinase p38-alpha x-ray 1.72 A p47811 360 9..349 +5r9y pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13619a in complex with MAP kinase p38-alpha x-ray 1.57 A p47811 360 9..349 +5r9z pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13502a in complex with MAP kinase p38-alpha x-ray 1.66 A p47811 360 9..349 +5ra0 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13421a in complex with MAP kinase p38-alpha x-ray 1.91 A p47811 360 9..349 +5ra1 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08141b in complex with MAP kinase p38-alpha x-ray 1.61 A p47811 360 9..349 +5ra2 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09036b in complex with MAP kinase p38-alpha x-ray 1.57 A p47811 360 9..349 +5ra3 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N10836b in complex with MAP kinase p38-alpha x-ray 1.57 A p47811 360 9..349 +5ra4 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11337a in complex with MAP kinase p38-alpha x-ray 1.59 A p47811 360 9..349 +5ra5 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11302a in complex with MAP kinase p38-alpha x-ray 1.54 A p47811 360 9..349 +5ra6 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11338a in complex with MAP kinase p38-alpha x-ray 1.86 A p47811 360 9..349 +5ra7 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11351a in complex with MAP kinase p38-alpha x-ray 1.92 A p47811 360 9..349 +5ra8 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N05711b in complex with MAP kinase p38-alpha x-ray 1.78 A p47811 360 9..349 +5ra9 pdb PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08051b in complex with MAP kinase p38-alpha x-ray 1.68 A p47811 360 9..349 +5s75 pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010913a x-ray 1.3 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s76 pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010916a x-ray 1.31 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s77 pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with XS035133b x-ray 1.31 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s78 pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010934a x-ray 1.3 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s79 pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010910a x-ray 1.5 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7a pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with PK012456b x-ray 1.3 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7b pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000329d x-ray 1.32 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7c pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000274c x-ray 1.31 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7d pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010923a x-ray 1.31 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7e pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010930a x-ray 1.32 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7f pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010935a x-ray 1.31 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7g pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with XS035844b x-ray 1.78 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7h pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010914a x-ray 1.3 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7i pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010928a x-ray 1.3 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7j pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000893d x-ray 1.31 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7k pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010936a x-ray 1.31 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7l pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010943a x-ray 1.36 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7m pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000275d x-ray 1.32 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7n pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010920a x-ray 1.3 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7o pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM007391c x-ray 1.43 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7p pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010937a x-ray 1.31 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7q pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010944a x-ray 1.53 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7r pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010918a x-ray 1.46 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7s pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010921a x-ray 1.3 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7t pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010926a x-ray 1.3 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7u pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010938a x-ray 1.59 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7v pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010942a x-ray 1.31 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7w pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with HM000007h x-ray 1.33 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7x pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000376d x-ray 1.3 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7y pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010933a x-ray 1.37 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s7z pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with NU074488b x-ray 1.3 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s80 pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010946a x-ray 1.67 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s81 pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010947a x-ray 1.43 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s82 pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with XS035128c x-ray 1.71 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s83 pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010948a x-ray 1.33 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s84 pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010949a x-ray 1.35 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s85 pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000884c x-ray 1.33 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s86 pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010952a x-ray 1.31 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s87 pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010953a x-ray 1.3 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s88 pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010954a x-ray 1.31 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s89 pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010957a x-ray 1.3 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s8a pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with NU074484b x-ray 1.3 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s8b pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010960a x-ray 1.64 A;B q04771;q04771 509;509 ; 186..496;186..496 +5s9k pdb XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010955a x-ray 1.35 A;B q04771;q04771 509;509 ; 186..496;186..496 +5sau pdb DDR1, 3-[2-(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide, 1.800A, P212121, Rfree=23.1% x-ray 1.8 A q08345 913 603..904 +5sav pdb DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 1.760A, P212121, Rfree=23.5% x-ray 1.76 A q08345 913 603..904 +5saw pdb DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.601A, P212121, Rfree=22.6% x-ray 1.601 A q08345 913 603..904 +5sax pdb DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.902A, second P212121 form, Rfree=25.4%, second form x-ray 1.902 A q08345 913 603..904 +5say pdb DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 2.190A, P1211, Rfree=27.7% x-ray 2.19 A;B q08345;q08345 913;913 ; 603..904;603..904 +5saz pdb DDR1, 3-chloro-N-[4-chloro-3-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-(2-hydroxyethylamino)benzamide, 1.802A, P212121, Rfree=22.2% x-ray 1.8 A q08345 913 603..904 +5sb0 pdb DDR1, N-[[2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide, 1.970A, P212121, Rfree=25.6% x-ray 1.97 A q08345 913 603..904 +5sb1 pdb DDR1, 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.530A, P212121, Rfree=21.4% x-ray 1.53 A q08345 913 603..904 +5sb2 pdb DDR1, 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.600A, P212121, Rfree=23.2% x-ray 1.6 A q08345 913 603..904 +5sw8 pdb Crystal structure of PI3Kalpha in complex with fragments 7 and 11 x-ray 3.3 A p42336 1068 699..1060 +5swg pdb Crystal Structure of PI3Kalpha in complex with fragments 5 and 21 x-ray 3.11 A p42336 1068 699..1060 +5swh pdb c-Src V281C kinase domain in complex with Rao-IV-151 x-ray 2.5 A;B p00523;p00523 533;533 ; 256..526;256..526 +5swo pdb Crystal Structure of PI3Kalpha in complex with fragments 4 and 19 x-ray 3.5 A p42336 1068 699..1060 +5swp pdb Crystal Structure of PI3Kalpha in complex with fragments 6 and 24 x-ray 3.41 A p42336 1068 699..1060 +5swr pdb Crystal Structure of PI3Kalpha in complex with fragments 20 and 26 x-ray 3.31 A p42336 1068 699..1060 +5swt pdb Crystal Structure of PI3Kalpha in complex with fragments 17 and 27 x-ray 3.49 A p42336 1068 699..1060 +5sx8 pdb Crystal Structure of PI3Kalpha in complex with fragments 12 and 15 x-ray 3.47 A p42336 1068 699..1060 +5sx9 pdb Crystal Structure of PI3Kalpha in complex with fragment 14 x-ray 3.52 A p42336 1068 699..1060 +5sxa pdb Crystal Structure of PI3Kalpha in complex with fragment 10 x-ray 3.35 A p42336 1068 699..1060 +5sxb pdb Crystal Structure of PI3Kalpha in complex with fragment 23 x-ray 3.3 A p42336 1068 699..1060 +5sxc pdb Crystal Structure of PI3Kalpha in complex with fragment 8 x-ray 3.55 A p42336 1068 699..1060 +5sxd pdb Crystal Structure of PI3Kalpha in complex with fragment 22 x-ray 3.5 A p42336 1068 699..1060 +5sxe pdb Crystal Structure of PI3Kalpha in complex with fragments 19 and 28 x-ray 3.51 A p42336 1068 699..1060 +5sxf pdb Crystal Structure of PI3Kalpha in complex with fragment 9 x-ray 3.46 A p42336 1068 699..1060 +5sxi pdb Crystal Structure of PI3Kalpha in complex with fragment 13 x-ray 3.4 A p42336 1068 699..1060 +5sxj pdb Crystal Structure of PI3Kalpha in complex with fragment 29 x-ray 3.42 A p42336 1068 699..1060 +5sxk pdb Crystal Structure of PI3Kalpha in complex with fragment 18 x-ray 3.55 A p42336 1068 699..1060 +5sys pdb c-Src V281C bound to N-[3-({6-[(1E)-2-cyano-3-(methylamino)-3-oxoprop-1-en-1-yl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide inhibitor x-ray 2.8 A;B p00523;p00523 533;533 ; 256..526;256..526 +5t0p pdb c-Src kinase domain in complex with Rao-IV-151 x-ray 2.5 A;B p00523;p00523 533;533 ; 256..526;256..526 +5t18 pdb Crystal structure of Bruton agammabulinemia tyrosine kinase complexed with BMS-986142 aka (2s)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide x-ray 1.5 A q06187 659 382..648 +5t1h pdb Crystal structure of CK2 x-ray 2.11 A;B p68400;p68400 391;391 ; 5..328;5..328 +5t1s pdb Irak4 kinase - compound 1 co-structure x-ray 2.3 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +5t1t pdb Irak4 kinase - compound 1 co-structure x-ray 2.34 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +5t23 pdb PI3Kg IN COMPLEX WITH 5d x-ray 2.78 A p48736 1102 728..1089 +5t27 pdb mPI3Kd IN COMPLEX WITH 5d x-ray 2.6 A o35904 1043 677..1032 +5t28 pdb mPI3Kd IN COMPLEX WITH 5k x-ray 2.8 A o35904 1043 677..1032 +5t2b pdb mPI3Kd IN COMPLEX WITH 5e x-ray 2.3 A o35904 1043 677..1032 +5t2d pdb mPI3Kd IN COMPLEX WITH 7j x-ray 2.9 A o35904 1043 677..1032 +5t2g pdb mPI3Kd IN COMPLEX WITH 7i x-ray 2.55 A o35904 1043 677..1032 +5t2i pdb mPI3Kd IN COMPLEX WITH 7k x-ray 2.3 A o35904 1043 677..1032 +5t2l pdb mPI3Kd IN COMPLEX WITH 7l x-ray 2.55 A o35904 1043 677..1032 +5t2m pdb mPI3Kd IN COMPLEX WITH 7m x-ray 2.8 A o35904 1043 677..1032 +5t31 pdb Exploiting an Asp-Glu switch in Glycogen Synthase Kinase 3 to design paralog selective inhibitors for use in acute myeloid leukemia x-ray 2.85 A;B p49841;p49841 420;420 ; 55..377;55..377 +5t3q pdb Crystal structure of the c-Met kinase domain in complex with a pyrazolone inhibitor x-ray 2 A p08581 1390 1079..1341 +5t5t pdb AMPK bound to allosteric activator x-ray 3.46 A p54645 559 24..308 +5t68 pdb Crystal structure of Syk catalytic domain in complex with a furo[3,2-d]pyrimidine x-ray 2.93 A;B p43405;p43405 635;635 ; 375..627;375..627 +5t6a pdb Crystal Structure of TgCDPK1 from toxoplasma gondii complexed with 5GA x-ray 2.05 A q9bjf5 507 35..330 +5t6i pdb CRYSTAL STRUCTURE OF TGCDPK1 FROM TOXOPLASMA GONDII COMPLEXED WITH 5GB x-ray 2.05 A q9bjf5 507 35..330 +5t6k pdb Crystal Structure of TgCDPK1 From Toxoplasma Gondii complexed with GW780159X x-ray 2.4 A q9bjf5 507 35..330 +5t7f pdb PI3Kdelta in complex with the inhibitor GS-643624 x-ray 2.6 A;B o35904;o35904 1043;1043 ; 677..1032;677..1032 +5t8f pdb p110delta/p85alpha with taselisib (GDC-0032) x-ray 2.91 A o00329 1044 678..1033 +5t8i pdb PI3Kdelta in complex with the inhibitor GS-9901 x-ray 2.6 A o35904 1043 677..1032 +5t8o pdb Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to Imidazobenzoxepin Compound 3 x-ray 2.41 A;B q9wul6;q9wul6 942;942 ; 407..656;407..656 +5t8p pdb Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to benzoxepin compound 2 x-ray 2.32 A;B q9wul6;q9wul6 942;942 ; 407..656;407..656 +5t8q pdb Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to aryl pyrrole fragment 17 x-ray 2.63 A;B q9wul6;q9wul6 942;942 ; 407..656;407..656 +5ta6 pdb Crystal structure of PLK1 in complex with a novel 5,6-dihydroimidazolo[1,5-f]pteridine inhibitor. x-ray 2.5 A p53350 603 51..338 +5ta8 pdb Crystal structure of PLK1 in complex with a novel 5,6-dihydroimidazolo[1,5-f]pteridine inhibitor x-ray 2.6 A p53350 603 51..338 +5tbe pdb Human p38alpha MAP Kinase in Complex with Dibenzosuberone Compound 2 x-ray 2.44 A q16539 360 9..349 +5tc0 pdb Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate x-ray 2.24 A;B q12866;q12866 999;999 ; 578..872;578..872 +5tco pdb Human p38 MAP Kinase in Complex with Dibenzosuberone Compound 1 x-ray 2.1 A q16539 360 9..349 +5td2 pdb Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate x-ray 2.68 A;B q12866;q12866 999;999 ; 578..872;578..872 +5te0 pdb Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with BIBF 1120 x-ray 1.9 A q2m2i8 961 46..309 +5teh pdb c-Src V281C kinase domain in complex with Rao-IV-156 x-ray 2.99 A;B p00523;p00523 533;533 ; 256..526;256..526 +5tel pdb Pim-1 kinase in complex with a 7-azaindole x-ray 2.214 A p11309 313 36..296 +5tex pdb Pim-1 kinase in complex with a 7-azaindole x-ray 2.149 A p11309 313 36..296 +5tf9 pdb Crystal structure of WNK1 in complex with Mn2+AMPPNP and WNK476 x-ray 2.5 A;B q9h4a3;q9h4a3 2382;2382 ; 226..769;226..769 +5tiu pdb Crystal structure of SYK kinase domain with inhibitor x-ray 1.49 A p43405 635 375..627 +5tkd pdb CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH 6-[(3,5-DIMETHYLPHE NYL)AMINO]-8- (METHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBO XAMIDE x-ray 1.92 A;B p29597;p29597 1187;1187 ; 576..879,887..1166;576..879,887..1166 +5to8 pdb Selectivity switch between FAK and Pyk2: Macrocyclization of FAK inhibitors improves Pyk2 potency x-ray 1.9849 A q14289 1009 417..694 +5tob pdb Selectivity switch between FAK and Pyk2: Macrocyclization of FAK inhibitors improves Pyk2 potency x-ray 2.117 A q14289 1009 417..694 +5toe pdb Pim-1 kinase in complex with a 7-azaindole x-ray 2.301 A p11309 313 36..296 +5tos pdb Botrytis-induced kinase 1 (BIK1) from Arabidopsis thaliana x-ray 2.35 A;B o48814;o48814 395;395 ; 51..359;51..359 +5toz pdb JAK3 with covalent inhibitor PF-06651600 x-ray 1.98 A p52333 1124 508..788,820..1097 +5tq3 pdb Design and Synthesis of a pan-JAK kinase inhibitor clinical candidate (PF-06263276) suitable for the treatment of inflammatory diseases of the lungs and skin x-ray 2.69 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +5tq4 pdb Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin x-ray 2.3 A o60674 1132 522..814,842..1119 +5tq5 pdb Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin x-ray 2.3 A o60674 1132 522..814,842..1119 +5tq6 pdb Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin x-ray 2.06 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +5tq7 pdb Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin x-ray 2.1 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +5tq8 pdb Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin x-ray 1.59 A o60674 1132 522..814,842..1119 +5tqw pdb CryoEM reconstruction of human IKK1, open conformation 1 em 5.6 A;B o15111;o15111 745;745 ; 13..297;13..297 +5tqx pdb CryoEM reconstruction of human IKK1, intermediate conformation 2 em 5.4 A;B o15111;o15111 745;745 ; 13..297;13..297 +5tqy pdb CryoEM reconstruction of human IKK1, closed conformation 3 em 5.2 A;B o15111;o15111 745;745 ; 13..297;13..297 +5tr6 pdb Discovery of TAK-659, an Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (SYK) x-ray 1.93 A p43405 635 375..627 +5ts8 pdb Z. MAYS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE x-ray 1.45 A p28523 332 11..323 +5tt7 pdb Discovery of TAK-659, an Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (SYK) x-ray 1.77 A p43405 635 375..627 +5tts pdb Jak3 with covalent inhibitor 4 x-ray 2.34 A p52333 1124 508..788,820..1097 +5ttu pdb Jak3 with covalent inhibitor 7 x-ray 1.72 A p52333 1124 508..788,820..1097 +5ttv pdb Jak3 with covalent inhibitor 6 x-ray 1.93 A p52333 1124 508..788,820..1097 +5tur pdb Pim-1 kinase in complex with a 7-azaindole x-ray 2.948 A p11309 313 36..296 +5tvt pdb Structure of Maternal Embryonic Leucine Zipper Kinase x-ray 2.28 A q14680 651 8..308 +5twl pdb Structure of Maternal Embryonic Leucine Zipper Kinase x-ray 2.42 A q14680 651 8..308 +5twu pdb Structure of Maternal Embryonic Leucine Zipper Kinase x-ray 2.603 A;B q14680;q14680 651;651 ; 8..308;8..308 +5twy pdb Structure of Maternal Embryonic Leucine Zipper Kinase x-ray 2.91 A;B q14680;q14680 651;651 ; 8..308;8..308 +5twz pdb Structure of Maternal Embryonic Leucine Zipper Kinase x-ray 2.631 A q14680 651 8..308 +5tx3 pdb Structure of Maternal Embryonic Leucine Zipper Kinase x-ray 2.9 A;B q14680;q14680 651;651 ; 8..308;8..308 +5tx5 pdb Rip1 Kinase ( flag 1-294, C34A, C127A, C233A, C240A) with GSK772 x-ray 2.56 A;B q13546;q13546 671;671 ; 6..286;6..286 +5u6b pdb Structure of the Axl kinase domain in complex with a macrocyclic inhibitor x-ray 2.84 A;B;C;D p30530;p30530;p30530;p30530 894;894;894;894 ;;; 528..817;528..817;528..817;528..817 +5u6c pdb Crystal structure of the Mer kinase domain in complex with a macrocyclic inhibitor x-ray 2.1 A;B q12866;q12866 999;999 ; 578..872;578..872 +5u6i pdb Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity x-ray 1.69 A p63086 358 17..320 +5u6y pdb Pseudo-atomic model of the CaMKIIa holoenzyme. em 20 A;B;C;D;E;F;G;H;I;J;K;L p11275;p11275;p11275;p11275;p11275;p11275;p11275;p11275;p11275;p11275;p11275;p11275 478;478;478;478;478;478;478;478;478;478;478;478 ;;;;;;;;;;; 9..272;9..272;9..272;9..272;9..272;9..272;9..272;9..272;9..272;9..272;9..272;9..272 +5u7q pdb Identification of A New Class of Potent Cdc7 Inhibitors Designed by Putative Pharmacophore Model: Synthesis and Biological Evaluation of 2,3-Dihydrothieno[3,2-d]pyrimidin-4(1H)-ones x-ray 3.15 A;B;C;D o75116;o75116;o75116;o75116 1388;1388;1388;1388 ;;; 89..412;89..412;89..412;89..412 +5u7r pdb Identification of A New Class of Potent Cdc7 Inhibitors Designed by Putative Pharmacophore Model: Synthesis and Biological Evaluation of 2,3-Dihydrothieno[3,2-d]pyrimidin-4(1H)-ones x-ray 3.33 A;B;C;D o75116;o75116;o75116;o75116 1388;1388;1388;1388 ;;; 89..412;89..412;89..412;89..412 +5u8l pdb Crystal structure of EGFR kinase domain in complex with a sulfonyl fluoride probe XO44 x-ray 1.6 A p00533 1210 708..1003 +5u94 pdb Crystal structure of the Mycobacterium tuberculosis PASTA kinase PknB in complex with the potential theraputic kinase inhibitor GSK690693. x-ray 2.2 A p9wi81 626 8..275 +5u9d pdb Discovery of a potent BTK inhibitor with a novel binding mode using parallel selections with a DNA-encoded chemical library x-ray 1.33 A q06187 659 382..648 +5uab pdb MET Tyrosine Kinase Inhibition Enhances the Antitumor Efficacy of an HGF Antibody x-ray 1.9 A p08581 1390 1079..1341 +5uad pdb MET Tyrosine Kinase Inhibition Enhances the Antitumor Efficacy of an HGF Antibody x-ray 2.25 A p08581 1390 1079..1341 +5ubr pdb CRYSTAL STRUCTURE OF PI3K ALPHA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE x-ray 2.4 A p42336 1068 699..1060 +5ubt pdb CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE x-ray 2.83 A o00329 1044 678..1033 +5ufu pdb Structure of AMPK bound to activator x-ray 3.45 A p54645 559 24..308 +5ug8 pdb Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide x-ray 1.46 A p00533 1210 708..1003 +5ug9 pdb Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide x-ray 1.33 A p00533 1210 708..1003 +5uga pdb Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium x-ray 1.82 A p00533 1210 708..1003 +5ugb pdb Crystal structure of the EGFR kinase domain in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium x-ray 2.53 A p00533 1210 708..1003 +5ugc pdb Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide x-ray 1.58 A p00533 1210 708..1003 +5ugl pdb Crystal Structure of FGF Receptor 2 Tyrosine Kinase Domain Harboring the D650V Activating Mutation x-ray 1.861 A;B p21802;p21802 821;821 ; 471..757;471..757 +5ugx pdb Crystal Structure of the Tyrosine Kinase Domain of FGF Receptor 2 Harboring a E565A/D650V double Gain-of-Function Mutation x-ray 2.349 A;B p21802;p21802 821;821 ; 471..757;471..757 +5uhn pdb Crystal Structure of the Tyrosine Kinase Domain of FGF Receptor 2 harboring a N549H/E565A Double Gain-of-Function Mutation x-ray 2.909 A;B p21802;p21802 821;821 ; 471..757;471..757 +5ui0 pdb Crystal Structure of the Tyrosine Kinase Domain of FGF Receptor 2 harboring an E565A/K659M Double Gain-of-Function Mutation x-ray 2.05 A;B p21802;p21802 821;821 ; 471..757;471..757 +5uiq pdb Crystal structure of IRAK4 in complex with compound 9 x-ray 2.64 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +5uir pdb Crystal structure of IRAK4 in complex with compound 11 x-ray 2.64 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +5uis pdb Crystal structure of IRAK4 in complex with compound 12 x-ray 2.5 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +5uit pdb Crystal structure of IRAK4 in complex with compound 14 x-ray 1.84 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +5uiu pdb Crystal structure of IRAK4 in complex with compound 30 x-ray 2.02 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +5uk8 pdb The co-structure of (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine and a rationally designed PI3K-alpha mutant that mimics ATR x-ray 2.5 A p42336 1068 699..1060 +5ukf pdb Crystal Structure of the Human Vaccinia-related Kinase 1 Bound to an Oxindole Inhibitor x-ray 2.4 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +5ukj pdb The co-structure of N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3- b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5- a]pyrazin-3-yl]benzenesulfonamide and a rationally designed PI3K-alpha mutant that mimics ATR x-ray 2.8 A p42336 1068 699..1060 +5ukk pdb Human GRK2 in complex with human G-beta-gamma subunits and CCG211998 (14ak) x-ray 2.6 A p25098 689 187..532 +5ukl pdb Human GRK2 in complex with Gbetagamma subunits and CCG222886 (14bd) x-ray 2.15 A p25098 689 187..532 +5ukm pdb bovine GRK2 in complex with human Gbetagamma subunits and CCG258208 (14as) x-ray 3.03 A p21146 689 187..532 +5ul1 pdb The co-structure of 3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide and a rationally designed PI3K-alpha mutant that mimics ATR x-ray 3 A p42336 1068 699..1060 +5umo pdb STRUCTURE OF EXTRACELLULAR SIGNAL-REGULATED KINASE x-ray 2.26 A p63086 358 17..320 +5unp pdb Structure of CDC2-Like Kinase 2 (CLK2) in Complex with Compound T-025 [N2-methyl-N4-(pyrimidin-2-ylmethyl)-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine] x-ray 2.92 A;B p49760;p49760 499;499 ; 150..488;150..488 +5uoj pdb THE STRUCTURE OF THE MAP KINASE P38 AT 2.1 ANGSTROMS RESOLUTION x-ray 2.1 A p47811 360 9..349 +5uor pdb Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure x-ray 2.75 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +5uox pdb Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure x-ray 2.5 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +5up3 pdb Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure x-ray 2.95 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +5upk pdb CDC42 binds PAK4 via an extended GTPase-effector interface - 3 peptide: PAK4cat, PAK4-N45, CDC42 x-ray 2.4 B o96013 591 323..578 +5upl pdb CDC42 binds PAK4 via an extended GTPase-effector inteface - 2 peptide: PAK4FL, CDC42 - UNREFINED x-ray 3.003 A o96013 591 323..578 +5uq0 pdb FGFR1 kinase domain complex with fragment 2,2-dimethyl-2,3-dihydrobenzofuran-7-carboxamide x-ray 2.3 A;B p11362;p11362 822;822 ; 468..754;468..754 +5uq1 pdb Crystal structure of human Cdk2-Spy1 complex x-ray 3.201 A;C p24941;p24941 298;298 ; 1..292;1..292 +5uq2 pdb Crystal structure of human Cdk2-Spy1 complex x-ray 2.7 A p24941 298 1..292 +5uq3 pdb Crystal structure of human Cdk2-Spy1-P27 ternary complex x-ray 3.6 A p24941 298 1..292 +5ur1 pdb FGFR1 kinase domain complex with SN37333 in reversible binding mode x-ray 2.2 A;B p11362;p11362 822;822 ; 468..754;468..754 +5usq pdb ALK-5 kinase inhibitor complex x-ray 2.55 A p36897 503 180..492 +5usy pdb JAK2 JH1 in complex with JNJ-7706621 x-ray 2 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +5usz pdb JAK2 JH2 in complex with JNJ-7706621 x-ray 2.103 A o60674 1132 522..814,842..1119 +5ut0 pdb JAK2 JH2 in complex with AT9283 x-ray 2.102 A o60674 1132 522..814,842..1119 +5ut1 pdb JAK2 JH2 in complex with BI-D1870 x-ray 1.95 A o60674 1132 522..814,842..1119 +5ut2 pdb JAK2 JH2 in complex with PRT062607 x-ray 1.75 A o60674 1132 522..814,842..1119 +5ut3 pdb JAK2 JH2 in complex with IKK-2 Inhibitor VI x-ray 1.501 A o60674 1132 522..814,842..1119 +5ut4 pdb JAK2 JH2 in complex with NVP-BSK805 x-ray 2 A o60674 1132 522..814,842..1119 +5ut5 pdb JAK2 JH2 in complex with GLPG0634 x-ray 1.9 A o60674 1132 522..814,842..1119 +5ut6 pdb JAK2 JH2 in complex with a diaminopyrimidine x-ray 1.645 A o60674 1132 522..814,842..1119 +5uu1 pdb Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to BI-D1870 x-ray 2 A q86y07 508 23..317 +5uuu pdb Design, Synthesis, and Evaluation of the First Selective and Potent G-protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure x-ray 2.7 A p25098 689 187..532 +5uv4 pdb Crystal Structure of Maize SIRK1 (sucrose-induced receptor kinase 1) kinase domain bound to AMP-PNP x-ray 2.3 A k7viq3 1045 764..1040 +5uvc pdb Design, Synthesis, and Evaluation of the First Selective and Potent G-protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure x-ray 2.65 A p25098 689 187..532 +5uvf pdb Crystal Structure of the Human vaccinia-related kinase bound to BI-D1870 x-ray 2 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +5uwd pdb Crystal structure of EGFR kinase domain (L858R, T790M, V948R) in complex with the covalent inhibitor CO-1686 x-ray 3.06 A p00533 1210 708..1003 +5uxa pdb Crystal structure of macrolide 2'-phosphotransferase MphB from Escherichia coli x-ray 1.95 A o32553 302 16..260 +5uxb pdb Crystal structure of macrolide 2'-phosphotransferase MphH from Brachybacterium faecium, apoenzyme x-ray 2.794 A;B c7mep1;c7mep1 298;298 ; 30..259;30..259 +5uxc pdb Crystal structure of macrolide 2'-phosphotransferase MphH from Brachybacterium faecium in complex with GDP x-ray 1.72 A c7mep1 298 30..259 +5uxd pdb Crystal structure of macrolide 2'-phosphotransferase MphH from Brachybacterium faecium in complex with azithromycin x-ray 1.7 A;B c7mep1;c7mep1 298;298 ; 30..259;30..259 +5uy6 pdb Crystal Structure of the Human CAMKK2B x-ray 1.7 A q96rr4 588 153..484 +5uyj pdb Crystal Structure of the Human CAMKK2B x-ray 1.6 A q96rr4 588 153..484 +5uzj pdb Crystal Structure of ROCK1 bound to an aminopyridine inhibitor x-ray 3.3 A;B q13464;q13464 1354;1354 ; 73..413;73..413 +5uzk pdb Crystal Structure of PKA bound to an pyrrolo pyridine inhibitor x-ray 2.3 A p17612 351 30..339 +5v19 pdb Structure-based drug design of novel ASK1 inhibitors using a fully integrated lead optimization strategy x-ray 3.1 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +5v24 pdb Structure-based drug design of novel ASK1 inhibitors using a fully integrated lead optimization strategy x-ray 2.5 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +5v5n pdb Crystal structure of Takinib bound to TAK1 x-ray 2.006 A o43318 606 14..292 +5v5y pdb CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH MK1775 x-ray 1.9 A p30291 646 279..580 +5v60 pdb Phospho-ERK2 bound to AMP-PCP x-ray 2.18 A p28482 360 19..322 +5v61 pdb Phospho-ERK2 bound to bivalent inhibitor SBP2 x-ray 2.2 A p28482 360 19..322 +5v62 pdb Phospho-ERK2 bound to bivalent inhibitor SBP3 x-ray 1.9 A p28482 360 19..322 +5v80 pdb PIM1 kinase in complex with Cpd1 (1-methyl-4-(3-(6-(piperazin-1-yl)pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl)piperazin-2-one) x-ray 2.252 A p11309 313 36..296 +5v82 pdb PIM1 kinase in complex with Cpd17 (1-(6-(4,4-difluoropiperidin-3-yl)pyridin-2-yl)-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine) x-ray 1.888 A p11309 313 36..296 +5val pdb BRAF in Complex with N-(3-(tert-butyl)phenyl)-4-methyl-3-(6-morpholinopyrimidin-4-yl)benzamide x-ray 2.26 A;B p15056;p15056 766;766 ; 449..717;449..717 +5vam pdb BRAF in Complex with RAF709 x-ray 2.1 A;B p15056;p15056 766;766 ; 449..717;449..717 +5vc3 pdb CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB x-ray 1.97 A p30291 646 279..580 +5vc4 pdb Crystal structure of HUMAN WEE1 KINASE domain in complex with Bosutinib-isomer x-ray 2.1 A p30291 646 279..580 +5vc5 pdb Crystal structure of human WEE1 kinase domain in complex with PD-166285 x-ray 1.93 A p30291 646 279..580 +5vc6 pdb crystal structure of human WEE1 kinase domain in complex with PHA-848125 x-ray 2 A p30291 646 279..580 +5vcv pdb CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Dasatinib x-ray 1.92 A q99640 499 108..419 +5vcw pdb CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Pelitinib x-ray 2.25 A;B q99640;q99640 499;499 ; 108..419;108..419 +5vcx pdb CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN (UNTREATED) IN COMPLEX WITH SARACATINIB x-ray 2.7 A q99640 499 108..419 +5vcy pdb CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB x-ray 1.56 A q99640 499 108..419 +5vcz pdb CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Bosutinib isomer x-ray 1.5 A q99640 499 108..419 +5vd0 pdb CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH MK1775 x-ray 2.13 A q99640 499 108..419 +5vd1 pdb CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH PHA-848125 x-ray 1.7 A q99640 499 108..419 +5vd2 pdb crystal structure of human WEE1 kinase domain in complex with PF-03814735 x-ray 2.05 A p30291 646 279..580 +5vd3 pdb CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN (de-phosphorylated) IN COMPLEX WITH SARACATINIB x-ray 1.8 A q99640 499 108..419 +5vd4 pdb CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-016, a MK1775 analougue x-ray 2.02 A p30291 646 279..580 +5vd5 pdb CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-050, a MK1775 analougue x-ray 2.05 A p30291 646 279..580 +5vd7 pdb CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-098, a MK1775 analogue x-ray 2.08 A p30291 646 279..580 +5vd8 pdb Crystal structure of human WEE1 kinase domain in complex with RAC-IV-099, a MK1775 analogue x-ray 1.85 A p30291 646 279..580 +5vd9 pdb Crystal structure of human WEE1 kinase domain in complex with RAC-IV-097, a MK1775 analogue x-ray 1.87 A p30291 646 279..580 +5vda pdb Crystal structure of human WEE1 kinase domain in complex with RAC-IV-101, a MK1775 analogue x-ray 2.1 A p30291 646 279..580 +5vdk pdb Crystal structure of human WEE2 kinase domain in complex with MK1775 x-ray 2.7 A p0c1s8 567 206..508 +5ve6 pdb Crystal structure of Sugen kinase 223 x-ray 2.953 A q86yv5 1406 1119..1323 +5ved pdb PAK4 kinase domain in complex with Staurosporine x-ray 2.301 A o96013 591 323..578 +5vee pdb PAK4 kinase domain in complex with FRAX486 x-ray 2.5 A o96013 591 323..578 +5vef pdb PAK4 kinase domain in complex with fasudil x-ray 1.752 A o96013 591 323..578 +5vfi pdb Bruton's tyrosine kinase (BTK) with GDC-0853 x-ray 1.59 A q06187 659 382..648 +5vgo pdb Bruton's tyrosine kinase (BTK) with compound G-744 x-ray 1.621 A q06187 659 382..648 +5vhb pdb Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitor x-ray 1.61 A p00517 351 32..339 +5vi9 pdb Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitors x-ray 1.95 A p00517 351 32..339 +5vib pdb Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitors x-ray 2.37 A p00517 351 32..339 +5vil pdb Crystal structure of ASK1 kinase domain with a potent inhibitor (analog 6) x-ray 2.64 A;B;C;D q99683;q99683;q99683;q99683 1374;1374;1374;1374 ;;; 685..939;685..939;685..939;685..939 +5vio pdb Crystal structure of ASK1 kinase domain with a potent inhibitor (analog 13) x-ray 2.84 A;B;C;D q99683;q99683;q99683;q99683 1374;1374;1374;1374 ;;; 685..939;685..939;685..939;685..939 +5vja pdb Crystal Structure of human zipper-interacting protein kinase (ZIPK, alias DAPK3) in complex with a pyrazolo[3,4-d]pyrimidinone ligand (HS38) x-ray 2.46 A;B;C;D o43293;o43293;o43293;o43293 454;454;454;454 ;;; 6..313;6..313;6..313;6..313 +5vlo pdb The structure of human CamKII with bound inhibitor x-ray 2.05 A;B q13557;q13557 499;499 ; 10..273;10..273 +5vlr pdb CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR x-ray 2.8 A o00329 1044 678..1033 +5vnd pdb Crystal structure of FGFR1-Y563C (FGFR4 surrogate) covalently bound to H3B-6527 x-ray 2.2 A;B p11362;p11362 822;822 ; 468..754;468..754 +5vo1 pdb DLK in complex with compound 10 (5-(1-isopropyl-5-(3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl)-1H-pyrazol-3-yl)-3-(trifluoromethyl)pyridin-2-amine) x-ray 2.45 A q12852 859 104..364 +5vo2 pdb DLK in complex with inhibitor 5-(1-isopropyl-5-(1-(oxetan-3-yl)piperidin-4-yl)-1H-pyrazol-3-yl)-3-(trifluoromethyl)pyridin-2-amine (compound 7) x-ray 2.96 A q12852 859 104..364 +5vo6 pdb CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN IN COMPLEX WITH A PYRROLOPYRIDAZINE INHIBITOR x-ray 2.65 A p52333 1124 508..788,820..1097 +5vt1 pdb Crystal Structure of the Human CAMKK2B bound to a thiadiazinone benzamide inhibitor x-ray 1.9 A q96rr4 588 153..484 +5vua pdb Pim1 Kinase in complex with a benzofuranone inhibitor x-ray 2.2 B p11309 313 36..296 +5vub pdb Pim1 Kinase in complex with a benzofuranone inhibitor x-ray 2 B p11309 313 36..296 +5vuc pdb Pim1 Kinase in complex with a benzofuranone inhibitor x-ray 2 B p11309 313 36..296 +5w1r pdb Cryo-EM structure of DNAPKcs em 4.4 A p78527 4128 3657..4049 +5w4w pdb Identification and Profiling of a Selective and Brain Penetrant Radioligand for In Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors x-ray 1.99 A;B;C;D p48730;p48730;p48730;p48730 415;415;415;415 ;;; 5..290;5..290;5..290;5..290 +5w5j pdb Identification of potent and selective RIPK2 inhibitors for the treatment of inflammatory diseases x-ray 2.85 A;B o43353;o43353 540;540 ; 11..297;11..297 +5w5o pdb Identification of potent and selective RIPK2 inhibitors for the treatment of inflammatory diseases. x-ray 2.89 A;B;C;D;E;F;G;H;I;J;K;L;M;N;O;P o43353;o43353;o43353;o43353;o43353;o43353;o43353;o43353;o43353;o43353;o43353;o43353;o43353;o43353;o43353;o43353 540;540;540;540;540;540;540;540;540;540;540;540;540;540;540;540 ;;;;;;;;;;;;;;; 11..297;11..297;11..297;11..297;11..297;11..297;11..297;11..297;11..297;11..297;11..297;11..297;11..297;11..297;11..297;11..297 +5w5q pdb MAP4K4 in complex with inhibitor compound 12 (N3-methyl-10-(3-methyl-3-(5-methyloxazol-2-yl)but-1-yn-1-yl)-6,7-dihydro-5H-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2,3-dicarboxamide) x-ray 2.33 A;B o95819;o95819 1239;1239 ; 24..290;24..290 +5w5v pdb TBK1 co-crystal structure with amlexanox x-ray 3.645 A q9uhd2 729 9..297 +5w6o pdb Choline Kinase Alpha in Complex with TCD-717 x-ray 2.35 A;B p35790;p35790 457;457 ; 82..455;82..455 +5w7t pdb STRUCTURE OF PHOSPHORYLATED WNK1 x-ray 2.01 A;B q9jih7;q9jih7 2126;2126 ; 226..480;226..480 +5w80 pdb Toxoplasma Gondii CDPK1 in complex with inhibitor GXJ-237 x-ray 2 A q9bjf5 507 35..330 +5w84 pdb CRYSTAL STRUCTURE OF IRAK-4 WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 4) x-ray 2.9 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +5w85 pdb CRYSTAL STRUCTURE OF IRAK-4 WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 9) x-ray 2.25 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +5w86 pdb CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 7) x-ray 2.61 A;B;C;D p52333;p52333;p52333;p52333 1124;1124;1124;1124 ;;; 508..788,820..1097;508..788,820..1097;508..788,820..1097;508..788,820..1097 +5w8r pdb Toxoplasma Gondii CDPK1 in complex with inhibitor 3CIB-PPI x-ray 2.2 A q9bjf5 507 35..330 +5w91 pdb Toxoplasma Gondii CDPK1 in complex with inhibitor LZH118 x-ray 2.4 A q9bjf5 507 35..330 +5w9e pdb Toxoplasma Gondii CDPK1 in complex with inhibitor GXJ-186 x-ray 2.44 A q9bjf5 507 35..330 +5w9r pdb Toxoplasma Gondii CDPK1 in complex with inhibitor LJQ138 x-ray 2.7 A q9bjf5 507 35..330 +5wal pdb Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model x-ray 2.45 A p29597 1187 576..879,887..1166 +5wax pdb Crystal Structure of Sugarcane SAPK10 (serine/threonine-protein kinase 10) x-ray 2 A;B a0a238lns4;a0a238lns4 362;362 ; 21..306;21..306 +5wbu pdb Crystal structure of mTOR(deltaN)-mLST8-PRAS40(alpha-helix & beta-strand) complex x-ray 3.42 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +5wby pdb Crystal structure of mTOR(deltaN)-mLST8-PRAS40(beta-strand) complex x-ray 3.1 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +5wdy pdb Crystal structure of WNK1 in complex with 1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine (compound 6) x-ray 2.458 A;B q9h4a3;q9h4a3 2382;2382 ; 226..769;226..769 +5we8 pdb Crystal structure of WNK1 in complex with N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide (compound 8) x-ray 2.006 A;B q9h4a3;q9h4a3 2382;2382 ; 226..769;226..769 +5wev pdb Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model x-ray 1.854 A o60674 1132 522..814,842..1119 +5wfj pdb THE JAK3 KINASE DOMAIN IN COMPLEX WITH A COVALENT INHIBITOR x-ray 2.48 A p52333 1124 508..788,820..1097 +5wg3 pdb Human GRK2 in complex with Gbetagamma subunits and CCG258748 x-ray 2.896 A p25098 689 187..532 +5wg4 pdb Human GRK2 in complex with Gbetagamma subunits and CCG257284 x-ray 2.31 A p25098 689 187..532 +5wg5 pdb Human GRK2 in complex with Gbetagamma subunits and CCG224061 x-ray 3.1 A p25098 689 187..532 +5wij pdb JAK2 Pseudokinase in complex with NU6140 x-ray 2.04 A o60674 1132 522..814,842..1119 +5wik pdb JAK2 Pseudokinase in complex with BI-D1870 x-ray 2.6 B o60674 1132 522..814,842..1119 +5wil pdb JAK2 Pseudokinase in complex with AZD7762 x-ray 2.2 A o60674 1132 522..814,842..1119 +5wim pdb JAK2 Pseudokinase in complex with AT9283 x-ray 2.55 A o60674 1132 522..814,842..1119 +5win pdb JAK2 Pseudokinase in complex with JNJ7706621 x-ray 2.38 A o60674 1132 522..814,842..1119 +5wjj pdb Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-b]pyridazine-based p38 MAP Kinase Inhibitors x-ray 1.6 A q16539 360 9..349 +5wne pdb X-RAY CO-STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE (ROCK1) WITH A HIGHLY SELECTIVE INHIBITOR x-ray 2.6 A;B;C;D q13464;q13464;q13464;q13464 1354;1354;1354;1354 ;;; 73..413;73..413;73..413;73..413 +5wnf pdb X-RAY CO-STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE (ROCK1) WITH A HIGHLY SELECTIVE INHIBITOR x-ray 2.45 A;B;C;D q13464;q13464;q13464;q13464 1354;1354;1354;1354 ;;; 73..413;73..413;73..413;73..413 +5wng pdb X-RAY CO-STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE (ROCK1) WITH A HIGHLY SELECTIVE INHIBITOR x-ray 2.9 A;B;C;D q13464;q13464;q13464;q13464 1354;1354;1354;1354 ;;; 73..413;73..413;73..413;73..413 +5wnh pdb X-RAY CO-STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE (ROCK1) WITH A HIGHLY SELECTIVE INHIBITOR x-ray 3.1 A;B;C;D q13464;q13464;q13464;q13464 1354;1354;1354;1354 ;;; 73..413;73..413;73..413;73..413 +5wni pdb Crystal structure of murine receptor-interacting protein kinase 4 (Ripk4) D143N in complex with ATP x-ray 2.65 A q9erk0 786 18..292 +5wnj pdb Crystal structure of murine receptor-interacting protein kinase 4 (Ripk4) D143N in complex with lestaurtinib x-ray 2.55 A q9erk0 786 18..292 +5wnk pdb Crystal structure of murine receptor-interacting protein 4 (Ripk4) D143N bound to TG100-115 x-ray 3.11 A q9erk0 786 18..292 +5wnl pdb Crystal structure of murine receptor-interacting protein 4 (Ripk4) D143N bound to staurosporine x-ray 2.5 A q9erk0 786 18..292 +5wnm pdb Crystal structure of murine receptor-interacting protein 4 (Ripk4) D143N bound to tozasertib (VX-680) x-ray 2.6 A q9erk0 786 18..292 +5wno pdb Crystal structure of C. elegans LET-23 kinase domain complexed with AMP-PNP x-ray 2.386 A p24348 1323 887..1148 +5wo4 pdb JAK1 complexed with compound 28 x-ray 1.84 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +5wp1 pdb Complex of ERK2 with 5,7-dihydroxychromone x-ray 1.4 A p28482 360 19..322 +5wr7 pdb Crystal structure of Trk-A complexed with a selective inhibitor CH7057288 x-ray 2.76 A p04629 796 494..779 +5wvd pdb Structure of Mnk1 in complex with DS12881479 x-ray 3 A;B q9bub5;q9bub5 465;465 ; 53..393;53..393 +5x02 pdb Crystal structure of the FLT3 kinase domain bound to the inhibitor FF-10101 x-ray 2.401 A p36888 993 576..941 +5x17 pdb Crystal structure of murine CK1d in complex with ADP x-ray 2 A;B q9dc28;q9dc28 415;415 ; 5..290;5..290 +5x18 pdb Crystal structure of Casein kinase I homolog 1 x-ray 1.8 A;B p23291;p23291 538;538 ; 68..352;68..352 +5x1q pdb PpkA-294 with ATP and MnCl2 x-ray 1.602 A a0a1s4nye5 302 19..297 +5x1r pdb PpkA-294 apo form x-ray 1.6 A a0a1s4nye5 302 19..297 +5x1s pdb PpkA-294 with Amppcp x-ray 1.45 A a0a1s4nye5 302 19..297 +5x1t pdb PpkA-294 x-ray 1.55 A a0a1s4nye5 302 19..297 +5x26 pdb Crystal structure of EGFR 696-1022 L858R in complex with SKLB(3) x-ray 2.951 A p00533 1210 708..1003 +5x27 pdb Crystal structure of EGFR 696-1022 L858R in complex with SKLB(5) x-ray 2.952 A p00533 1210 708..1003 +5x28 pdb Crystal structure of EGFR 696-1022 L858R in complex with SKLB(6) x-ray 2.952 A p00533 1210 708..1003 +5x2a pdb Crystal structure of EGFR 696-1022 T790M/V948R in complex with SKLB(3) x-ray 1.85 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +5x2c pdb Crystal structure of EGFR 696-1022 T790M/V948R in complex with SKLB(5) x-ray 2.05 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +5x2f pdb Crystal structure of EGFR 696-1022 T790M/V948R in complex with SKLB(6) x-ray 2.2 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +5x2k pdb Crystal structure of EGFR 696-1022 T790M in complex with WZ4003 x-ray 3.201 A p00533 1210 708..1003 +5x3f pdb Crystal structure of the YgjG-Protein A-Zpa963-PKA catalytic domain x-ray 3.38 B p05132 351 28..339 +5x5o pdb Crystal structure of ZAK in complex with compound D2829 x-ray 1.868 A q9nyl2 800 8..260 +5x6o pdb Intact ATR/Mec1-ATRIP/Ddc2 complex em 3.9 C p38111 2368 2040..2367 +5x8i pdb Crystal structure of human CLK1 in complex with compound 25 x-ray 1.902 A;B p49759;p49759 484;484 ; 150..478;150..478 +5xd6 pdb CARK1 phosphorylates ABA receptors x-ray 1.898 A;B q9lut0;q9lut0 364;364 ; 42..345;42..345 +5xdk pdb Crystal structure of EGFR 696-1022 T790M in complex with CO-1686 x-ray 2.346 A p00533 1210 708..1003 +5xdl pdb Crystal structure of EGFR 696-1022 L858R in complex with CO-1686 x-ray 2.7 A p00533 1210 708..1003 +5xff pdb Crystal structure of LY2874455 in complex of FGFR4 gatekeeper mutation (V550L) x-ray 2.7 A p22455 802 458..743 +5xfj pdb Crystal structure of LY2874455 in complex of FGFR4 gatekeeper mutation (V550M) x-ray 3.25 A p22455 802 458..743 +5xgh pdb Crystal structure of PI3K complex with an inhibitor x-ray 2.97 A p42336 1068 699..1060 +5xgi pdb Crystal structure of PI3K complex with an inhibitor x-ray 2.56 A p42336 1068 699..1060 +5xgj pdb Crystal structure of PI3K complex with an inhibitor x-ray 2.97 A p42336 1068 699..1060 +5xgm pdb Crystal structure of EGFR 696-1022 T790M in complex with Go6976 x-ray 2.952 A p00533 1210 708..1003 +5xgn pdb Crystal structure of EGFR 696-1022 T790M/C797S in complex with Go6976 x-ray 3 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +5xka pdb Crystal structure of M.tuberculosis PknI kinase domain x-ray 1.599 A;B p9wi69;p9wi69 585;585 ; 10..257;10..257 +5xp5 pdb C-Src in complex with ATP-Chf x-ray 2.101 A;B p00523;p00523 533;533 ; 256..526;256..526 +5xp7 pdb C-Src in complex with ATP-CHCl x-ray 2.012 A;B p00523;p00523 533;533 ; 256..526;256..526 +5xqx pdb Human CDK8-CYCC in complex with compound 4: N-methyl-4-(4-pyridyl)-1H-pyrrole-2-carboxamide x-ray 2.3 A p49336 464 25..341 +5xs2 pdb CDK8-CYCC IN COMPLEX WITH COMPOUND 17:3-chloro-4-(4-pyridyl)-1H-pyrrole-2-carboxamide x-ray 2.04 A p49336 464 25..341 +5xv7 pdb SRPK1 in complex with Alectinib x-ray 2.32 A q96sb4 655 67..654 +5xva pdb Crystal Structure of PAK4 in complex with inhibitor CZH216 x-ray 1.847 A o96013 591 323..578 +5xvf pdb Crystal Structure of PAK4 in complex with inhibitor CZH062 x-ray 2.655 A o96013 591 323..578 +5xvg pdb Crystal Structure of PAK4 in complex with inhibitor CZH226 x-ray 2.1 A o96013 591 323..578 +5xvu pdb Crystal structure of the protein kinase CK2 catalytic domain from Plasmodium falciparum bound to ATP x-ray 3 A;B;C q8iir9;q8iir9;q8iir9 335;335;335 ;; 16..332;16..332;16..332 +5xy1 pdb Crystal structure of Lyn kinase domain in complex with N-(1H-indazol-6-yl)-8-(piperidin-4-yloxy)-6-propylquinazolin-2-amine x-ray 2.7 A p07948 512 234..500 +5xyx pdb The structure of p38 alpha in complex with a triazol inhibitor x-ray 2.61 A q16539 360 9..349 +5xyy pdb The structure of p38 alpha in complex with a triazol inhibitor x-ray 1.7 A q16539 360 9..349 +5xyz pdb The structure of human BTK kinase domain in complex with a covalent inhibitor x-ray 2.64 A;B q06187;q06187 659;659 ; 382..648;382..648 +5xzv pdb Crystal structure of Rad53 1-466 in complex with AMP-PNP x-ray 3.1 A;B p22216;p22216 821;821 ; 190..467;190..467 +5xzw pdb Crystal structure of Rad53 1-466 x-ray 2.8 A;B p22216;p22216 821;821 ; 190..467;190..467 +5y25 pdb EGFR kinase domain mutant (T790M/L858R) with covalent ligand NS-062 x-ray 3.102 A p00533 1210 708..1003 +5y3r pdb Cryo-EM structure of Human DNA-PK Holoenzyme em 6.6 C +5y5t pdb Crystal structures of spleen tyrosine kinase in complex with a novel inhibitor x-ray 1.8 A p43405 635 375..627 +5y5u pdb Crystal structures of spleen tyrosine kinase in complex with a novel inhibitor x-ray 2.14 A;B p43405;p43405 635;635 ; 375..627;375..627 +5y7z pdb Complex structure of cyclin G-associated kinase with gefitinib x-ray 2.804 A;B ; ; ; ; +5y80 pdb Complex structure of cyclin G-associated kinase with gefitinib x-ray 2.5 A +5y81 pdb NuA4 TEEAA sub-complex em 4.7 B +5y86 pdb Crystal structure of kinase x-ray 1.9 A o43781 588 199..531 +5y8u pdb Crystal structure of the C276S mutant of MAP2K7 x-ray 2.92 A o14733 419 113..384 +5y90 pdb MAP2K7 mutant -C218S x-ray 1.3 A o14733 419 113..384 +5y9m pdb Crystal structure of CK2a2 form 3 x-ray 2.006 A;X p19784;p19784 350;350 ; 13..330;13..330 +5y9t pdb Crystal Structure of EGFR T790M mutant in complex with naquotinib x-ray 3.25 A p00533 1210 708..1003 +5ya5 pdb CRYSTAL STRUCTURE OF c-MET IN COMPLEX WITH NOVEL INHIBITOR x-ray 1.89 A p08581 1390 1079..1341 +5yf9 pdb Crystal structure of CK2a2 form-2 x-ray 1.89 B;X p19784;p19784 350;350 ; 13..330;13..330 +5yj9 pdb Crystal structure of Tribolium castaneum PINK1 kinase domain in complex with AMP-PNP x-ray 2.53 D d6wmx4 570 153..478 +5yjz pdb The native crystal structure of Rv3197 from Mycobacterium tuberculosis x-ray 2.16 A o53343 447 100..372 +5yk0 pdb The complex structure of Rv3197-ADP from Mycobacterium tuberculosis x-ray 2.102 A o53343 447 100..372 +5yk1 pdb The complex structure of Rv3197-AMPPNP from Mycobacterium tuberculosis x-ray 2.103 A o53343 447 100..372 +5yk2 pdb The complex structure of Rv3197-erythromycin from Mycobacterium tuberculosis x-ray 2.807 A o53343 447 100..372 +5yks pdb Crystal structure of sucrose nonfermenting-related kinase (SNRK) x-ray 2.9 A;B q9nrh2;q9nrh2 765;765 ; 12..292;12..292 +5yt3 pdb Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 S218D and S222D mutant x-ray 2.9 A;B;C;D q02750;q02750;q02750;q02750 393;393;393;393 ;;; 63..365;63..365;63..365;63..365 +5yu9 pdb Crystal structure of EGFR 696-1022 T790M in complex with Ibrutinib x-ray 1.95 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +5yv8 pdb Structure of CaMKK2 in complex with CKI-002 x-ray 1.927 A q96rr4 588 153..484 +5yv9 pdb Structure of CaMKK2 in complex with CKI-009 x-ray 2.53 A q96rr4 588 153..484 +5yva pdb Structure of CaMKK2 in complex with CKI-010 x-ray 2.574 A q96rr4 588 153..484 +5yvb pdb Structure of CaMKK2 in complex with CKI-011 x-ray 2.02 A q96rr4 588 153..484 +5yvc pdb Structure of CaMKK2 in complex with CKI-012 x-ray 2.02 A q96rr4 588 153..484 +5ywm pdb Crystal structure of CK2a2 form-1 x-ray 1.939 X p19784 350 13..330 +5yz0 pdb Cryo-EM Structure of human ATR-ATRIP complex em 4.7 A;B q13535;q13535 2644;2644 ; 2221..2567;2221..2567 +5z0s pdb Crystal structure of FGFR1 kinase domain in complex with a novel inhibitor x-ray 2.45 A;B p11362;p11362 822;822 ; 468..754;468..754 +5z1d pdb MAP2K7 C276S mutant-inhibitor x-ray 2.28 A o14733 419 113..384 +5z1e pdb MAP2K7 C218S mutant-inhibitor x-ray 2.3 A o14733 419 113..384 +5z33 pdb Crystal structure of Mitogen-activated Protein Kinase Mps1 in Magnaporthe oryzae x-ray 1.99 A g4n374 415 15..320 +5zan pdb Crystal Structure of Aurora-A in complex with a new Quinazoline inhibitor x-ray 2.85 A o14965 403 120..386 +5zcs pdb 4.9 Angstrom Cryo-EM structure of human mTOR complex 2 em 4.9 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +5zj6 pdb Crystal structure of HCK kinase complexed with a pyrrolo-pyrimidine inhibitor 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine x-ray 1.696 A;B p08631;p08631 526;526 ; 249..518;249..518 +5zjw pdb Crystal Structure of PAK4 in complex with inhibitor CZg353 x-ray 1.798 A o96013 591 323..578 +5zn1 pdb X-ray structure of protein kinase ck2 alpha subunit in D2O x-ray 1.05 A p68400 391 5..328 +5zn2 pdb X-ray structure of protein kinase ck2 alpha subunit H148A mutant x-ray 1.2 A p68400 391 5..328 +5zn3 pdb X-ray structure of protein kinase ck2 alpha subunit H148S mutant x-ray 1.5 A p68400 391 5..328 +5zn4 pdb X-ray structure of protein kinase ck2 alpha subunit H148N mutant x-ray 1.651 A p68400 391 5..328 +5zn5 pdb X-ray structure of protein kinase ck2 alpha subunit H148A mutant x-ray 1.7 A p68400 391 5..328 +5ztn pdb The crystal structure of human DYRK2 in complex with Curcumin x-ray 2.496 A;B q92630;q92630 601;601 ; 212..543;212..543 +5zto pdb Crystal structure of EGFR 696-1022 T790M/C797S in complex with D3003 x-ray 2.649 A p00533 1210 708..1003 +5zv2 pdb FGFR-1 in complex with ligand lenvatinib x-ray 2.86 A;B p11362;p11362 822;822 ; 468..754;468..754 +5zwj pdb Crystal structure of EGFR 675-1022 T790M/C797S/V948R in complex with EAI045 x-ray 2.9 A p00533 1210 708..1003 +5zxb pdb Crystal structure of ACK1 with compound 10d x-ray 2.198 A;B q07912;q07912 1038;1038 ; 120..398;120..398 +5zz4 pdb Crystal structure of bruton's tyrosine kinase in complex with inhibitor 2e x-ray 2.9 A;B;C;D;E;F q06187;q06187;q06187;q06187;q06187;q06187 659;659;659;659;659;659 ;;;;; 382..648;382..648;382..648;382..648;382..648;382..648 +6a1c pdb Crystal structure of the CK2a1-go289 complex x-ray 1.68 A p68400 391 5..328 +6a1f pdb Crystal structure of human DYRK1A in complex with compound 14 x-ray 1.5 A q13627 763 147..489 +6a1g pdb Crystal structure of human DYRK1A in complex with compound 32 x-ray 2.15 A;B q13627;q13627 763;763 ; 147..489;147..489 +6a32 pdb Crystal structure of PDGFRA kinase domain mutant T674I x-ray 1.87 A p16234 1089 566..947 +6aah pdb Crystal structure of JAK1 in complex with peficitinib x-ray 1.83 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +6aaj pdb Crystal structure of JAK2 in complex with peficitinib x-ray 2.37 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +6aak pdb Crystal structure of JAK3 in complex with peficitinib x-ray 2.67 A;B;C;D p52333;p52333;p52333;p52333 1124;1124;1124;1124 ;;; 508..788,820..1097;508..788,820..1097;508..788,820..1097;508..788,820..1097 +6aam pdb Crystal structure of TYK2 in complex with peficitinib x-ray 1.98 A p29597 1187 576..879,887..1166 +6aar pdb Crystal structure of DAPK1 in complex with purpurin x-ray 1.95 A p53355 1430 6..291 +6ac9 pdb Crystal structure of human Vaccinia-related kinase 1 (VRK1) in complex with AMP-PNP x-ray 2.07 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +6acr pdb Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-59638 x-ray 2.01 A;B q04771;q04771 509;509 ; 186..496;186..496 +6ae3 pdb Crystal structure of GSK3beta complexed with Morin x-ray 2.14 A;B;C;D q9wv60;q9wv60;q9wv60;q9wv60 420;420;420;420 ;;; 55..377;55..377;55..377;55..377 +6agx pdb The cocrystal structure of FGFR2 bound with compound 14 harboring 5H-pyrrolo[2,3-b]pyrazine scaffold x-ray 2.95 A;B;C;D p21802;p21802;p21802;p21802 821;821;821;821 ;;; 471..757;471..757;471..757;471..757 +6anl pdb Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-b]pyridazine-based p38 MAP Kinase Inhibitors x-ray 2 A q16539 360 9..349 +6ao5 pdb Crystal structure of human MST2 in complex with SAV1 SARAH domain x-ray 2.955 A q13188 491 24..287 +6ate pdb SRC kinase bound to covalent inhibitor x-ray 2.402 A p12931 536 259..529 +6ath pdb Cdk2/cyclin A/p27-KID-deltaC x-ray 1.82 A p24941 298 1..292 +6aua pdb CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2625 x-ray 1.66 A q06187 659 382..648 +6aub pdb CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2815 x-ray 1.65 A q06187 659 382..648 +6aud pdb PI3K-gamma K802T in complex with Cpd 8 10-((1-(tert-butyl)piperidin-4-yl)sulfinyl)-2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine x-ray 2.015 A p48736 1102 728..1089 +6ayd pdb Pim1 complexed with N-(6-(4-hydroxyphenyl)-1H-indazol-3-yl)cyclopropanecarboxamide x-ray 3 A p11309 313 36..296 +6ayw pdb The structure of human CamKII with bound inhibitor x-ray 2.05 A;B q13557;q13557 499;499 ; 10..273;10..273 +6b16 pdb P21-activated kinase 1 in complex with a 4-azaindole inhibitor x-ray 2.285 A;B q13153;q13153 545;545 ; 261..522;261..522 +6b1u pdb Structure of full-length human AMPK (a2b1g1) in complex with a small molecule activator SC4 x-ray 2.77 A;C p54646;p54646 552;552 ; 13..269;13..269 +6b2e pdb Structure of full length human AMPK (a2b2g1) in complex with a small molecule activator SC4. x-ray 3.8 A p54646 552 13..269 +6b2p pdb Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis x-ray 3.01 A p9wi81 626 8..275 +6b2q pdb Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis x-ray 2.88 A;B;C;D p9wi83;p9wi83;p9wi83;p9wi83 431;431;431;431 ;;; 11..274;11..274;11..274;11..274 +6b3e pdb Crystal structure of human CDK12/CyclinK in complex with an inhibitor x-ray 3.06 A;C q9nyv4;q9nyv4 1490;1490 ; 721..1024;721..1024 +6b4w pdb TTK in Complex with Inhibitor x-ray 2.9 A p33981 857 516..792 +6b5j pdb TNNI3K complexed with a 4,6-diaminopyrimidine x-ray 2.97 A;B;C;D q59h18;q59h18;q59h18;q59h18 835;835;835;835 ;;; 454..727;454..727;454..727;454..727 +6b8j pdb Co-structure of human glycogen synthase kinase beta with a selective (5-imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine inhibitor x-ray 2.595 A +6b8u pdb Crystals Structure of B-Raf kinase domain in complex with an Imidazopyridinyl benzamide inhibitor x-ray 2.68 A;B p15056;p15056 766;766 ; 449..717;449..717 +6b8y pdb TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine x-ray 1.65 A p36897 503 180..492 +6bab pdb The structure of human CamKII with bound inhibitor x-ray 1.91 A;B;C;D q6phz2;q6phz2;q6phz2;q6phz2 499;499;499;499 ;;; 10..273;10..273;10..273;10..273 +6bbu pdb Crystal Structure of JAK1 in complex with compound 25 x-ray 2.08 A p23458 1154 565..850,873..1146 +6bbv pdb Crystal Structure of JAK2 in complex with compound 25 x-ray 1.8 A o60674 1132 522..814,842..1119 +6bcu pdb Cryo-EM structure of the activated RHEB-mTORC1 refined to 3.4 angstrom em 3.8 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +6bcx pdb mTORC1 structure refined to 3.0 angstroms em 3.23 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +6bdl pdb Crystal structure of cGMP-dependent protein kinase Ialpha (PKG Ialpha) catalytic domain in apo state x-ray 1.96 A;B q13976;q13976 671;671 ; 354..660;354..660 +6bdn pdb Crystal structure of human TAO3 kinase binding ADP x-ray 1.5 A q9h2k8 898 26..278 +6bfa pdb Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1553 x-ray 2.8 A a0a0f7uua6 507 35..330 +6bfn pdb Crystal structure of human IRAK1 x-ray 2.26 A;B p51617;p51617 712;712 ; 191..522;191..522 +6bg2 pdb Crystal structure of cGMP-dependent protein kinase Ialpha (PKG Ialpha) catalytic domain in AMP-PNP bound state x-ray 1.83 A;B;C;D q13976;q13976;q13976;q13976 671;671;671;671 ;;; 354..660;354..660;354..660;354..660 +6bhc pdb Crystal structure of pseduokinase PEAK1 (Sugen Kinase 269) x-ray 2.3 A q9h792 1746 1355..1664 +6bik pdb BTK complex with compound 7 x-ray 1.901 A q06187 659 382..648 +6bke pdb BTK complex with compound 10 x-ray 1.95 A q06187 659 382..648 +6bkh pdb BTK complex with compound 11 x-ray 1.792 A q06187 659 382..648 +6bku pdb Crystal Structure of the Human CAMKK2B bound to GSK650394 x-ray 2 A q96rr4 588 153..484 +6bkw pdb BTK complex with compound 12 x-ray 1.499 A q06187 659 382..648 +6bl8 pdb Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models x-ray 2.5 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +6ble pdb Crystal Structure of the Human CAMKK2B in complex with CP673451 x-ray 1.9 A q96rr4 588 153..484 +6bln pdb BTK complex with compound 13 x-ray 1.3 A q06187 659 382..648 +6bny pdb TBK1 in complex with tetrazole analog of amlexanox x-ray 3.341 A q9uhd2 729 9..297 +6bod pdb TBK1 in complex with ethyl ester analog of amlexanox x-ray 3.197 A q9uhd2 729 9..297 +6boe pdb TBK1 in complex with amide-coupled tetrazole analog of amlexanox x-ray 3.598 A q9uhd2 729 9..297 +6bp0 pdb Crystal Structure of the Human vaccinia-related kinase 1 bound to (R)-2-phenylaminopteridinone inhibitor x-ray 1.9 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +6bq1 pdb Human PI4KIIIa lipid kinase complex em 3.6 A;E p42356;p42356 2102;2102 ; 1728..2095;1728..2095 +6bql pdb Crystal Structure of the Human CAMKK2B in complex with TAE-226 x-ray 2 A q96rr4 588 153..484 +6bqp pdb Crystal Structure of the Human CAMKK2B in complex with Crenolanib x-ray 1.95 A q96rr4 588 153..484 +6bqq pdb Crystal Structure of the Human CAMKK2B in complex with BI2526 x-ray 1.8 A q96rr4 588 153..484 +6brc pdb Crystal Structure of the Human CAMKK2B in complex with AP26113-analog (ALK-IN-1) x-ray 2.2 A;B q96rr4;q96rr4 588;588 ; 153..484;153..484 +6brj pdb DDR1 bound to VX-680 x-ray 2.231 A q08345 913 603..904 +6bru pdb Crystal Structure of the Human vaccinia-related kinase bound to a (S)-2-phenylaminopteridinone inhibitor x-ray 1.8 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +6brw pdb JAK2 JH2 in complex with XMU-MP-1 x-ray 2.031 A o60674 1132 522..814,842..1119 +6bs0 pdb JAK2 JH2 in complex with 63552444 x-ray 1.541 A o60674 1132 522..814,842..1119 +6bsd pdb DDR1 bound to Dasatinib x-ray 2.606 A q08345 913 603..904 +6bsk pdb Human PIM1 kinase in complex with compound 12b x-ray 2.573 A p11309 313 36..296 +6bss pdb JAK2 JH2 in complex with NU6102 x-ray 2.1 A o60674 1132 522..814,842..1119 +6btw pdb Crystal Structure of the Human vaccinia-related kinase bound to a phenyl-pteridinone inhibitor x-ray 1.9 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +6bu6 pdb Crystal Structure of the Human vaccinia-related kinase bound to a bis-difluorophenol-aminopyridine inhibitor x-ray 1.8 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +6buu pdb Crystal structure of AKT1 (aa 144-480) with a bisubstrate x-ray 2.4 A;B p31749;p31749 480;480 ; 145..459;145..459 +6bwk pdb Crystal structure of the human MLKL pseudokinase domain T357E/S358E mutant x-ray 2.79 A q8nb16 471 213..466 +6bx6 pdb AMP-Activated protein kinase (AMPK) inhibition by SBI-0206965: alpha 2 kinase domain bound to SBI-0206965 x-ray 2.9 A p54646 552 13..269 +6bxi pdb X-ray crystal structure of NDR1 kinase domain x-ray 2.2 A;B q15208;q15208 465;465 ; 73..429;73..429 +6byr pdb Structures of the PKA RI alpha holoenzyme with the FLHCC driver J-PKAc alpha or native PKAc alpha x-ray 3.661 A;C p25685;p17612 340;351 ; ;30..339 +6bys pdb Structures of the PKA RI alpha holoenzyme with the FLHCC driver J-PKAc alpha or native PRKAc alpha x-ray 4.75 A;C;E;G p17612;p17612;p17612;p17612 351;351;351;351 ;;; 30..339;30..339;30..339;30..339 +6c0t pdb Crystal structure of cGMP-dependent protein kinase Ialpha (PKG Ialpha) catalytic domain bound with N46 x-ray 1.98 A q13976 671 354..660 +6c0u pdb Crystal structure of cAMP-dependent protein kinase Calpha subunit bound with N46 x-ray 2.65 A p17612 351 30..339 +6c18 pdb FGFR1 kinase complex with inhibitor SN37115 x-ray 2.3 A;B p11362;p11362 822;822 ; 468..754;468..754 +6c19 pdb FGFR1 kinase complex with inhibitor SN36985 x-ray 2.12 A;B p11362;p11362 822;822 ; 468..754;468..754 +6c1b pdb FGFR1 kinase complex with inhibitor SN37118 x-ray 2 A;B p11362;p11362 822;822 ; 468..754;468..754 +6c1c pdb FGFR1 kinase complex with inhibitor SN37116 x-ray 2.15 A;B p11362;p11362 822;822 ; 468..754;468..754 +6c1o pdb FGFR1 kinase domain complexed with FIIN-1 x-ray 2.29 A;B p11362;p11362 822;822 ; 468..754;468..754 +6c1s pdb Phosphoinositide 3-Kinase gamma bound to an pyrrolopyridinone Inhibitor x-ray 2.31 A p48736 1102 728..1089 +6c2r pdb Aurora A ligand complex x-ray 1.96 A o14965 403 120..386 +6c2t pdb Aurora A ligand complex x-ray 1.73 A o14965 403 120..386 +6c2y pdb Human GRK2 in complex with Gbetagamma subunits and CCG257142 x-ray 2.74 A p25098 689 187..532 +6c3e pdb CRYSTAL STRUCTURE OF RIP1 KINASE BOUND TO INHIBITOR x-ray 2.6 A;B q13546;q13546 671;671 ; 6..286;6..286 +6c4d pdb Structure based design of RIP1 kinase inhibitors x-ray 2.52 A;B;C;D q13546;q13546;q13546;q13546 671;671;671;671 ;;; 6..286;6..286;6..286;6..286 +6c5u pdb Aminoglycoside Phosphotransferase (2'')-Ia in complex with GMPPNP, Magnesium, and Ribostamycin, Alternate form x-ray 2.41 A;B;C;D p0a0c1;p0a0c1;p0a0c1;p0a0c1 479;479;479;479 ;;; 192..432;192..432;192..432;192..432 +6c7y pdb Crystal structure of inhibitory protein SOCS1 in complex with JAK1 kinase domain x-ray 2.499 A p23458 1154 565..850,873..1146 +6c83 pdb Structure of Aurora A (122-403) bound to inhibitory Monobody Mb2 and AMPPCP x-ray 2.55 A;B ; ; ; ; +6c9d pdb Crystal structure of KA1-autoinhibited MARK1 kinase x-ray 2.499 A;B q9p0l2;q9p0l2 795;795 ; 57..312;57..312 +6c9f pdb AMP-activated protein kinase bound to pharmacological activator R734 x-ray 2.924 A q13131 559 24..308 +6c9g pdb AMP-activated protein kinase bound to pharmacological activator R739 x-ray 2.7 A q13131 559 24..308 +6c9h pdb non-phosphorylated AMP-activated protein kinase bound to pharmacological activator R734 x-ray 2.65 A q13131 559 24..308 +6c9j pdb AMP-activated protein kinase bound to pharmacological activator R734 x-ray 3.05 A q13131 559 24..308 +6cad pdb Crystal structure of RAF kinase domain bound to the inhibitor 2a x-ray 2.55 A;B p15056;p15056 766;766 ; 449..717;449..717 +6cav pdb Aminoglycoside Phosphotransferase (2'')-Ia in complex with GMPPNP, Magnesium, and Dibekacin x-ray 2.6 A;B;C;D p0a0c1;p0a0c1;p0a0c1;p0a0c1 479;479;479;479 ;;; 192..432;192..432;192..432;192..432 +6ccf pdb Crystal Structure of the Human CAMKK1A in complex with Hesperadin x-ray 2.1 A;B q8n5s9;q8n5s9 505;505 ; 116..450;116..450 +6ccy pdb Crystal structure of Akt1 in complex with a selective inhibitor x-ray 2.18 A p31749 480 145..459 +6cd6 pdb Crystal Structure of the Human CAMKK1A in complex with GSK650394 x-ray 2.2 A;B;C;D q8n5s9;q8n5s9;q8n5s9;q8n5s9 505;505;505;505 ;;; 116..450;116..450;116..450;116..450 +6cd7 pdb "Crystal structure of APH(2"")-IVa in complex with plazomicin" x-ray 1.53 A;B o68183;o68183 301;301 ; 3..264;3..264 +6cdt pdb Structure of Human Anaplastic Lymphoma Kinase Domain x-ray 1.8 A q9um73 1620 1089..1381 +6cey pdb Aminoglycoside Phosphotransferase (2'')-Ia in complex with GMPPNP, Magnesium, and Lividomycin moieties x-ray 2.4 A;B;C;D p0a0c1;p0a0c1;p0a0c1;p0a0c1 479;479;479;479 ;;; 192..432;192..432;192..432;192..432 +6cfm pdb Crystal Structure of the Human vaccinia-related kinase bound to a propynyl-pteridinone inhibitor x-ray 2.45 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +6cgd pdb Aminoglycoside Phosphotransferase (2'')-Ia in complex with GMPPNP, Magnesium, and Amikacin x-ray 2.2 A;B;C;D p0a0c1;p0a0c1;p0a0c1;p0a0c1 479;479;479;479 ;;; 192..432;192..432;192..432;192..432 +6cgg pdb Aminoglycoside Phosphotransferase (2'')-Ia in complex with GMPPNP, Magnesium, and Arbekacin x-ray 2.4 A;B;C;D p0a0c1;p0a0c1;p0a0c1;p0a0c1 479;479;479;479 ;;; 192..432;192..432;192..432;192..432 +6ch4 pdb Aminoglycoside Phosphotransferase (2'')-Ia S376N mutant in complex with GMPPNP and Magnesium x-ray 2.3 A;B;C;D p0a0c1;p0a0c1;p0a0c1;p0a0c1 479;479;479;479 ;;; 192..432;192..432;192..432;192..432 +6cj5 pdb Crystal Structure of Mnk2-D228G in Complex With Inhibitor x-ray 2.8 A q9hbh9 465 87..395 +6cje pdb Crystal Structure of Mnk2-D228G in complex with Inhibitor x-ray 3.36 A q9hbh9 465 87..395 +6cjh pdb Co-crystal structure of MNK2 in complex with an inhibitor x-ray 3.6 A q9hbh9 465 87..395 +6cjw pdb Crystal Structure of Mnk2-D228G in Complex With Inhibitor x-ray 3.38 A q9hbh9 465 87..395 +6cjy pdb Crystal Structure of Mnk2-D228G in complex with Inhibitor x-ray 3.05 A q9hbh9 465 87..395 +6ck3 pdb Co-crytsal Structure of MNK2 in Complex With an Inhibitor x-ray 2.9 A q9hbh9 465 87..395 +6ck6 pdb Crystal Structure of Mnk2-D228G in complex with Inhibitor x-ray 3.32 A q9hbh9 465 87..395 +6cki pdb Co-crystal structure of MNK2 in Complex With Inhibitor x-ray 2.95 A q9hbh9 465 87..395 +6ckx pdb Structure of CDK12/CycK in complex with a small molecule inhibitor N-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N-((1r,4r)-4-(quinazolin-2-ylamino)cyclohexyl)acetamide x-ray 2.8 A;C q9nyv4;q9nyv4 1490;1490 ; 721..1024;721..1024 +6cmj pdb Human CAMKK2 with GSK650393 x-ray 2.4 A;B q96rr4;q96rr4 588;588 ; 153..484;153..484 +6cmm pdb Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine inhibitor x-ray 2.1 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +6cn9 pdb Crystal structure of the Kinase domain of WNK1 x-ray 1.8 A;B q9jih7;q9jih7 2126;2126 ; 226..480;226..480 +6cnh pdb Human PRPF4B in complex with Rebastinib x-ray 2 A q13523 1007 674..1005 +6cnx pdb Crystal Structure of the Human vaccinia-related kinase 1 (VRK1) bound to an N-propynyl-N-isopentyl-dihydropteridin inhibitor x-ray 2 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +6cpe pdb Structure of apo, dephosphorylated Aurora A (122-403) in an active conformation x-ray 2.45 A o14965 403 120..386 +6cpf pdb Structure of dephosphorylated Aurora A (122-403) bound to AMPPCP in an active conformation x-ray 2.3 A o14965 403 120..386 +6cpg pdb Structure of dephosphorylated Aurora A (122-403) in complex with inhibiting monobody and AT9283 in an inactive conformation x-ray 2.8 A;D ; ; ; ; +6cpw pdb Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology x-ray 1.85 A p63086 358 17..320 +6cpy pdb Structure of apo GRMZM2G135359 pseudokinase x-ray 1.7 A;B c0p4k9;c0p4k9 514;514 ; 209..483;209..483 +6cq0 pdb TBK1 in Complex with Dimethyl Amino Analog of Amlexanox x-ray 3.19 A q9uhd2 729 9..297 +6cq4 pdb TBK1 in Complex with Cyclohexyl Analog of Amlexanox x-ray 3.2 A q9uhd2 729 9..297 +6cq5 pdb TBK1 in Complex with Sulfone Analog of Amlexanox x-ray 3.354 A q9uhd2 729 9..297 +6cqd pdb Crystal structure of HPK1 in complex with ATP analogue (AMPPNP) x-ray 2.12 A;B q92918;q92918 833;833 ; 14..444;14..444 +6cqe pdb Crystal structure of HPK1 kinase domain S171A mutant x-ray 1.886 A;B q92918;q92918 833;833 ; 14..444;14..444 +6cqf pdb Crystal structure of HPK1 in complex an inhibitor G1858 x-ray 2.246 A q92918 833 14..444 +6cqh pdb Crystal Structure of the Human vaccinia-related kinase bound to a N-propynyl-N-ethyl-dihydropteridine inhibitor x-ray 2.15 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +6csw pdb Crystal Structure of the Human vaccinia-related kinase bound to a N-methyl-N-propyl-dihydropteridine inhibitor x-ray 2.25 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +6cth pdb Crystal Structure of Pathogenesis-related Protein 1G (PR-1G) Kinase Domain from Cacao x-ray 1.7 A a0a061fld4 582 253..549 +6ctz pdb "Structure of the GDP and kanamycin complex of APH(2"")-IIia" x-ray 1.34 A p96762 306 13..254 +6cyt pdb HIV-1 TAR loop in complex with Tat:AFF4:P-TEFb x-ray 3.5 A p50750 372 12..321 +6cz2 pdb Structure of the PTK6 kinase domain x-ray 2.5 A q13882 451 173..439 +6cz3 pdb Structure of the PTK6 kinase domain bound to a type I inhibitor (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone x-ray 1.8 A q13882 451 173..439 +6cz4 pdb Structure of the PTK6 kinase domain bound to a type II inhibitor 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide x-ray 1.5 A q13882 451 173..439 +6d1y pdb Crystal structure of Tyrosine-protein kinase receptor in complex with 2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide Inhibitor x-ray 1.93 A p04629 796 494..779 +6d1z pdb Crystal structure of Tyrosine-protein kinase receptor in complex with 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one Inhibitor x-ray 1.87 A p04629 796 494..779 +6d20 pdb Crystal structure of Tyrosine-protein kinase receptor in complex with 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one and 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide Inhibitors x-ray 1.94 A p04629 796 494..779 +6d22 pdb Crystal structure of Tyrosine-protein kinase receptor x-ray 2.46 A p04629 796 494..779 +6d2i pdb JAK2 Pseudokinase V617F in complex with AT9283 x-ray 3.192 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +6d3k pdb Crystal structure of unphosphorylated human PKR kinase domain in complex with ADP x-ray 2.6 A;B;C p19525;p19525;p19525 551;551;551 ;; 259..536;259..536;259..536 +6d3l pdb Crystal structure of unphosphorylated human PKR x-ray 3.1 A p19525 551 259..536 +6d5y pdb Crystal structure of ERK2 G169D mutant x-ray 2.86 A p28482 360 19..322 +6d8e pdb Discovery of a Highly Potent and Broadly Effective EGFR and HER2 Exon 20 Insertion Mutant Inhibitor x-ray 2.537 A p00533 1210 708..1003 +6da4 pdb JAK3 with Cyanamide CP10 x-ray 2.9 A p52333 1124 508..788,820..1097 +6db3 pdb JAK3 with Cyanamide CP23 x-ray 1.97 A p52333 1124 508..788,820..1097 +6db4 pdb JAK3 with Cyanamide CP34 x-ray 1.662 A p52333 1124 508..788,820..1097 +6dbk pdb Tyk2 with compound 8 x-ray 2 A p29597 1187 576..879,887..1166 +6dbm pdb Tyk2 with compound 23 x-ray 2.368 A p29597 1187 576..879,887..1166 +6dbn pdb Jak1 with compound 23 x-ray 2.48 A p23458 1154 565..850,873..1146 +6dc0 pdb Tribbles (TRIB1) pseudokinase fused to CCAAT-enhancer binding protein (C/EBPalpha) degron x-ray 2.8 A;B p49715;p49715 358;358 ; ; +6dcg pdb Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology x-ray 1.45 A p63086 358 17..320 +6dd4 pdb Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor x-ray 2.1 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +6dfl pdb WaaP in complex with acyl carrier protein x-ray 2.396 A q9huf7 268 35..217 +6dgt pdb Selective PI3K beta inhibitor bound to PI3K delta x-ray 2.601 A o35904 1043 677..1032 +6di0 pdb CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND x-ray 1.3 A q06187 659 382..648 +6di1 pdb CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT FRAGMENT LIGAND x-ray 1.1 A q06187 659 382..648 +6di3 pdb CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND x-ray 2 A q06187 659 382..648 +6di5 pdb CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR x-ray 1.42 A q06187 659 382..648 +6di9 pdb CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR x-ray 1.25 A q06187 659 382..648 +6dkb pdb Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 10b. x-ray 2.68 A p04629 796 494..779 +6dkg pdb Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 13b. x-ray 2.53 A p04629 796 494..779 +6dki pdb Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 19. x-ray 2.11 A p04629 796 494..779 +6dkw pdb Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 3. x-ray 2.91 A;B p04629;p04629 796;796 ; 494..779;494..779 +6dmg pdb A multiconformer ligand model of EK6 bound to ERK2 x-ray 2.2 A p28482 360 19..322 +6drw pdb JAK2 JH1 in complex with JNJ-7706621 (Crystal Form 2) x-ray 2.303 A o60674 1132 522..814,842..1119 +6dtl pdb Mitogen-activated protein kinase 6 x-ray 2.753 A;B q39026;q39026 395;395 ; 68..356;68..356 +6dud pdb JAK3 with cyanamide CP12 x-ray 1.66 A p52333 1124 508..788,820..1097 +6duk pdb EGFR with an allosteric inhibitor x-ray 2.2 A;B;C;D;E;F p00533;p00533;p00533;p00533;p00533;p00533 1210;1210;1210;1210;1210;1210 ;;;;; 708..1003;708..1003;708..1003;708..1003;708..1003;708..1003 +6e0r pdb hALK in complex with compound 7 N-((1S)-1-(5-fluoropyridin-2-yl)ethyl)-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-6-amine x-ray 2.303 A q9um73 1620 1089..1381 +6e2m pdb ASK1 kinase domain complex with inhibitor x-ray 2.253 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +6e2n pdb ASK1 kinase domain complex with inhibitor x-ray 2.098 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +6e2o pdb ASK1 kinase domain complex with inhibitor x-ray 2.389 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +6e4f pdb Crystal structure of ARQ 531 in complex with the kinase domain of BTK x-ray 1.15 A q06187 659 382..648 +6e4t pdb Structure of AMPK bound to activator x-ray 3.4 A p54645 559 24..308 +6e4u pdb Structure of AMPK bound to activator x-ray 3.27 A p54645 559 24..308 +6e4w pdb Structure of AMPK bound to activator x-ray 3.35 A p54645 559 24..308 +6e6e pdb DGY-06-116, a novel and selective covalent inhibitor of SRC kinase x-ray 2.15 A;B;C;D;E;F;G;H p12931;p12931;p12931;p12931;p12931;p12931;p12931;p12931 536;536;536;536;536;536;536;536 ;;;;;;; 259..529;259..529;259..529;259..529;259..529;259..529;259..529;259..529 +6e99 pdb Crystal structure of Protein Kinase A in complex with the PKI peptide and an amino-pyridinylbenzamide based inhibitor. x-ray 1.88 A p00517 351 32..339 +6e9l pdb Crystal structure of Protein Kinase A in complex with the PKI peptide and a pyridinylbenzamide based inhibitor x-ray 2.8 A p00517 351 32..339 +6e9w pdb Crystal structure of Rock1 with a pyridinylbenzamide based inhibitor x-ray 2.96 A;B q13464;q13464 1354;1354 ; 73..413;73..413 +6eas pdb Co-crystal of pseudokinase DRIK1 (drought responsive inactive kinase 1) bound to ENMD-2076 x-ray 2 A c0p4k9 514 209..483 +6ebw pdb hALK in complex with compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-yl)ethyl)amino)-1-(3-methyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)(morpholin-4-yl)methanone x-ray 2.455 A q9um73 1620 1089..1381 +6ed6 pdb Crystal structure of Rock2 with a pyridinylbenzamide based inhibitor x-ray 2.86 A;B o75116;o75116 1388;1388 ; 89..412;89..412 +6edl pdb hALK in complex with compound 1 (S)-N-(1-(2,4-difluorophenyl)ethyl)-3-(3-methyl-1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-6-amine x-ray 2.799 A q9um73 1620 1089..1381 +6ef6 pdb Structure of the microcompartment-associated aminopropanol kinase x-ray 1.35 A a0qp47 334 9..304 +6eg9 pdb IRAK4 in complex with Ponatinib x-ray 2.414 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +6ega pdb IRAK4 in complex with a type II inhibitor x-ray 2.512 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +6egd pdb Crystal structure of the unphosphorylated IRAK4 kinase domain Bound to a type I inhibitor x-ray 2.1 A;D q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +6ege pdb Crystal structure of the unphosphorylated IRAK4 kinase domain Bound to a type I inhibitor x-ray 1.401 A;D q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +6egf pdb Crystal structure of the inactive unphosphorylated IRAK4 kinase domain bound to AMP-PNP x-ray 2.61 B q9nwz3 460 156..454 +6egw pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp017 and RKp117 x-ray 1.74 A p25321 351 29..339 +6eh0 pdb Apo crystal structure of the Protein-Kinase A catalytic subunit from Criteculus x-ray 1.49 A p25321 351 29..339 +6eh2 pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and AMP x-ray 1.76 A p25321 351 29..339 +6eh3 pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and RKp190 x-ray 1.95 A p25321 351 29..339 +6ehk pdb The crystal structure of CK2alpha in complex with CAM4712 and compound 37 x-ray 1.4 A p68400 391 5..328 +6ehu pdb The crystal structure of CK2alpha in complex with compound 32 x-ray 1.95 A;B p68400;p68400 391;391 ; 5..328;5..328 +6eif pdb DYRK1A in complex with XMD7-117 x-ray 2.22 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +6eii pdb The crystal structure of CK2alpha in complex with compound 18 x-ray 1.935 A;B p68400;p68400 391;391 ; 5..328;5..328 +6eij pdb DYRK1A in complex with HG-8-60-1 x-ray 2.42 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +6eil pdb DYRK1A in complex with XMD8-49 x-ray 2.465 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +6eim pdb Human STK10 bound to GW683134A x-ray 1.43 A;B o94804;o94804 968;968 ; 31..302;31..302 +6eip pdb DYRK1A in complex with XMD8-62e x-ray 2.56 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +6eiq pdb DYRK1A in complex with XMD14-124 x-ray 2.3 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +6eir pdb DYRK1A in complex with XMD15-27-2 x-ray 2.4 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +6eis pdb DYRK1A in complex with JWC-055 x-ray 2.36 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +6eiv pdb DYRK1A in complex with JWD-065 x-ray 2.68 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +6eix pdb Crystal structure of the kinase domain of the Q207E mutant of ACVR1 (ALK2) in complex with a 2-aminopyridine inhibitor K02288 x-ray 2.3 A q04771 509 186..496 +6ej4 pdb DYRK1A in complex with XMD7-112 x-ray 2.88 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +6ekd pdb Crystal structure of JNK3 in complex with a pyridinylimidazole inhibitor x-ray 2.1 A p53779 464 52..396 +6elr pdb Human jak1 kinase domain in complex with compound 7 x-ray 1.8 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +6em2 pdb Crystal structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with Fasudil x-ray 1.3 A p25321 351 29..339 +6em6 pdb Crystal structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and ADP x-ray 1.64 A p25321 351 29..339 +6em7 pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and ADP x-ray 1.238 A p25321 351 29..339 +6ema pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and ATP x-ray 1.88 A p25321 351 29..339 +6emh pdb Crystal structure of JNK3 in complex with a pyridinylimidazole inhibitor x-ray 1.76 A;B;C;D p53779;p53779;p53779;p53779 464;464;464;464 ;;; 52..396;52..396;52..396;52..396 +6emk pdb Cryo-EM Structure of Saccharomyces cerevisiae Target of Rapamycin Complex 2 em 7.9 A;C ; ; ; ; +6eml pdb Cryo-EM structure of a late pre-40S ribosomal subunit from Saccharomyces cerevisiae em 3.6 r p40160 425 95..281 +6ep9 pdb Crystal structure of BTK kinase domain complexed with N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide x-ray 2.01 A q06187 659 382..648 +6eq9 pdb Crystal structure of JNK3 in complex with AMP-PCP x-ray 1.83 A;B p53779;p53779 464;464 ; 52..396;52..396 +6eqi pdb Structure of PINK1 bound to ubiquitin x-ray 3.1 C +6ert pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp193 and RKp117 x-ray 1.8 A p25321 351 29..339 +6eru pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compound RKp120 x-ray 2.15 A p25321 351 29..339 +6erv pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 x-ray 2.06 A p25321 351 29..339 +6erw pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and Fasudil x-ray 1.89 A p25321 351 29..339 +6es0 pdb Crystal structure of the kinase domain of human RIPK2 in complex with the activation loop targeting inhibitor CS-R35 x-ray 2.38 A;B o43353;o43353 540;540 ; 11..297;11..297 +6esa pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and AMP x-ray 1.307 A p25321 351 29..339 +6ewx pdb Structure of Pragmin pseudo-kinase reveals a dimerization mechanism to regulate protein tyrosine phosphorylation and nuclear transcription x-ray 2.771 A;B d3zmk9;d3zmk9 1368;1368 ; 1089..1285;1089..1285 +6eyz pdb PI3 kinase delta in complex with 4-Fluorophenyl 5-(4-(5-((4-isopropylpiperazin-1-yl)methyl)oxazol-2-yl)-1H-indazol-6-yl)-2-methoxynicotinate x-ray 2.2 A o35904 1043 677..1032 +6ez6 pdb PI3 kinase delta in complex with Methyl 5-(4-(5-((4-isopropylpiperazin-1-yl)methyl)oxazol-2-yl)-1H-indazol-6-yl)-2-methoxynicotinate x-ray 2.04 A o35904 1043 677..1032 +6f14 pdb Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline and PKI (5-24) x-ray 1.867 A p25321 351 29..339 +6f1w pdb Crystal structure of human Casein Kinase I delta in complex with compound 31a x-ray 1.864 A;B p48730;p48730 415;415 ; 5..290;5..290 +6f26 pdb Crystal structure of human Casein Kinase I delta in complex with compound 31b x-ray 1.83 A;B p48730;p48730 415;415 ; 5..290;5..290 +6f3d pdb IRAK4 IN COMPLEX WITH inhibitor x-ray 2.38 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +6f3e pdb IRAK4 IN COMPLEX WITH inhibitor x-ray 2.67 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +6f3f pdb Autoinhibited Src kinase bound to ADP x-ray 2.41796 A p05480 535 258..528 +6f3g pdb IRAK4 IN COMPLEX WITH inhibitor x-ray 2.37 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +6f3i pdb IRAK4 IN COMPLEX WITH inhibitor x-ray 2.14 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +6f5e pdb Crystal structure of DARPin-DARPin rigid fusion, variant DD_D12_10_47 in complex JNK1a1 and JIP1 peptide x-ray 2.7 B +6f7b pdb Crystal structure of the human Bub1 kinase domain in complex with BAY 1816032 x-ray 2 A o43683 1085 789..1061 +6fad pdb SR protein kinase 1 (SRPK1) in complex with the RGG-box of HSV1 ICP27 x-ray 2.801 A;B;C;D q96sb4;q96sb4;q96sb4;q96sb4 655;655;655;655 ;;; 67..654;67..654;67..654;67..654 +6fai pdb Structure of a eukaryotic cytoplasmic pre-40S ribosomal subunit em 3.4 l p40160 425 95..281 +6fc8 pdb CHK1 KINASE IN COMPLEX WITH COMPOUND 13 x-ray 1.61 A o14757 476 6..317 +6fcf pdb CHK1 KINASE IN COMPLEX WITH COMPOUND 44 x-ray 1.85 A o14757 476 6..317 +6fck pdb CHK1 KINASE IN COMPLEX WITH COMPOUND 13 x-ray 1.9 A o14757 476 6..317 +6fd3 pdb Thiophosphorylated PAK3 kinase domain x-ray 1.52 A o75914 559 274..536 +6fdm pdb Human Rio2 kinase structure x-ray 2.1 A;B;C;D q9bvs4;q9bvs4;q9bvs4;q9bvs4 552;552;552;552 ;;; 97..272;97..272;97..272;97..272 +6fdn pdb Rio2 structure x-ray 2.9 A;B q9bvs4;q9bvs4 552;552 ; 97..272;97..272 +6fdo pdb Rio2 structure x-ray 2.6 A;B q9bvs4;q9bvs4 552;552 ; 97..272;97..272 +6fdy pdb Unc-51-Like Kinase 3 (ULK3) In Complex With Bosutinib x-ray 1.7 U q6phr2 472 11..271 +6fdz pdb Unc-51-Like Kinase 3 (ULK3) In Complex With Momelotinib x-ray 2.55 U q6phr2 472 11..271 +6fek pdb Oncogenic point mutation of RET receptor tyrosine kinase x-ray 2.3 A p07949 1114 699..1005 +6fer pdb Crystal Structure of human DDR2 kinase in complex with 2-[4,5-difluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide x-ray 2.87 A;B;C;D;E;F;G;H;I;J;K;L q16832;q16832;q16832;q16832;q16832;q16832;q16832;q16832;q16832;q16832;q16832;q16832 855;855;855;855;855;855;855;855;855;855;855;855 ;;;;;;;;;;; 551..846;551..846;551..846;551..846;551..846;551..846;551..846;551..846;551..846;551..846;551..846;551..846 +6few pdb DDR1, 2-[8-(1H-indazole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide, 1.440A, P1211, Rfree=24.1% x-ray 1.44 A q08345 913 603..904 +6fex pdb DDR1, 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[4,3-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.291A, P212121, Rfree=17.4% x-ray 1.291 A q08345 913 603..904 +6fh5 pdb PI3Kg IN COMPLEX WITH Compound 7 x-ray 2.84 A p48736 1102 728..1089 +6fha pdb Death-associated Protein Kinase 1 (DAPK1) catalytic and auto-regulatory domains with S289A and S308A mutations x-ray 2.3 A p53355 1430 6..291 +6fhb pdb Death-associated Protein Kinase 1 (DAPK1) catalytic and auto-regulatory domains with S289A and S308E mutations x-ray 1.75 A p53355 1430 6..291 +6fi3 pdb Crystal structure of ERK2 in complex with an adenosine derivative x-ray 1.52 A p63086 358 17..320 +6fi6 pdb Crystal structure of ERK2 in complex with an adenosine derivative x-ray 1.65 A p63086 358 17..320 +6fil pdb DDR1, 2-[8-(1H-indazole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide, 1.730A, P212121, Rfree=24.5% x-ray 1.73 A q08345 913 603..904 +6fin pdb DDR1, 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, 1.670A, P1211, Rfree=22.8% x-ray 1.67 A q08345 913 603..904 +6fio pdb DDR1, 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.990A, P6522, Rfree=27.7% x-ray 1.99 A q08345 913 603..904 +6fiq pdb DDR1, 1-(1H-indazole-5-carbonyl)-5'-methoxy-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, 1.790A, P212121, Rfree=23.8% x-ray 1.79 A q08345 913 603..904 +6fj0 pdb Crystal structure of ERK2 in complex with an adenosine derivative x-ray 1.659 A p63086 358 17..320 +6fjb pdb Crystal structure of ERK2 in complex with an adenosine derivative x-ray 1.85 A p63086 358 17..320 +6fjz pdb Crystal structure of ERK2 in complex with an adenosine derivative x-ray 1.864 A p63086 358 17..320 +6fle pdb Crystal structure of ERK2 in complex with an adenosine derivative x-ray 1.48 A p63086 358 17..320 +6flv pdb Crystal structure of ERK2 in complex with an adenosine derivative x-ray 1.91 A p63086 358 17..320 +6fma pdb Crystal structure of ERK2 in complex with an adenosine derivative x-ray 1.667 A p63086 358 17..320 +6fn5 pdb Crystal structure of ERK2 in complex with an adenosine derivative x-ray 1.932 A p63086 358 17..320 +6fnf pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with NVP-BHG712 x-ray 1.556 A p29317 976 605..909 +6fng pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with an isomer of NVP-BHG712 x-ray 1.038 A p29317 976 605..909 +6fnh pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with a pyrazolo[3,4-d]pyrimidine fragment of NVP-BHG712 x-ray 1.379 A;B;C p29317;p29317;p29317 976;976;976 ;; 605..909;605..909;605..909 +6fni pdb Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase with NVP-BHG712 x-ray 1.468 A p54760 987 609..886 +6fnj pdb Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase with an isomer of NVP-BHG712 x-ray 1.239 A;B p54760;p54760 987;987 ; 609..886;609..886 +6fnk pdb Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase with a pyrazolo[3,4-d]pyrimidine fragment of NVP-BHG712 x-ray 1.049 A p54760 987 609..886 +6fnl pdb Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase x-ray 1.269 A p54760 987 609..886 +6fnm pdb Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase with Dasatinib x-ray 1.157 A p54760 987 609..886 +6fq7 pdb Crystal structure of ERK2 in complex with an adenosine derivative x-ray 1.6 A p63086 358 17..320 +6fr1 pdb Crystal structure of ERK2 in complex with an adenosine derivative x-ray 1.561 A p63086 358 17..320 +6frp pdb Crystal structure of ERK2 in complex with an adenosine derivative x-ray 1.53 A p63086 358 17..320 +6frx pdb PKA variant as Aurora B mimic in complex with a dianilinopyrimidine inhibitor x-ray 1.88 A p17612 351 30..339 +6ft7 pdb Crystal structure of CLK3 in complex with compound 8a x-ray 2.02 A;B p49761;p49761 490;490 ; 145..479;145..479 +6ft8 pdb Crystal structure of CLK1 in complex with inhibitor 8g x-ray 1.45 A p49759 484 150..478 +6ft9 pdb Crystal structure of CLK1 in complex with inhibitor 16 x-ray 1.87 A;B;C p49759;p49759;p49759 484;484;484 ;; 150..478;150..478;150..478 +6ftn pdb mPI3Kd IN COMPLEX WITH AZ2 x-ray 2 A o35904 1043 677..1032 +6fu5 pdb Structure of the kinase domain of human RIPK2 in complex with the inhibitor CSLP18 x-ray 3.26 A;B o43353;o43353 540;540 ; 11..297;11..297 +6fuc pdb Structure of aminoglycoside phosphotransferase APH(3'')-Id from Streptomyces rimosus ATCC10970 x-ray 1.17 A +6fux pdb Structure of aminoglycoside phosphotransferase APH(3'')-Id from Streptomyces rimosus ATCC10970 in complex with ADP and streptomycin x-ray 1.65 A +6fvf pdb The Structure of CK2alpha with CCh503 bound x-ray 1.47 A p68400 391 5..328 +6fvg pdb The Structure of CK2alpha with CCh507 bound x-ray 1.6 A p68400 391 5..328 +6fxv pdb Crystal structure of ERK2 in complex with an adenosine derivative x-ray 1.53 A p63086 358 17..320 +6fyi pdb X-ray Structure of CLK2-KD(130-496)/TG003 at 2.6A x-ray 2.6 A p49760 499 150..488 +6fyk pdb X-Ray structure of CLK2-KD(136-496)/Indazole1 at 2.39A x-ray 2.39 A;B;C p49760;p49760;p49760 499;499;499 ;; 150..488;150..488;150..488 +6fyl pdb X-ray structure of CLK2-KD(136-496)/CX-4945 at 1.95A x-ray 1.95 A p49760 499 150..488 +6fyo pdb X-RAY STRUCTURE OF CLK1-KD(148-484)/Cpd-2 AT 2.32A x-ray 2.32 A p49759 484 150..478 +6fyp pdb X-RAY STRUCTURE OF CLK3-KD(GP-[275-632], NON-PHOS.)/CX-4945 AT 2.29A x-ray 2.29 A p49761 490 145..479 +6fyr pdb X-RAY STRUCTURE OF CLK3-KD(GP-[275-632], NON-PHOS.)/Cpd-2 AT 1.42A x-ray 1.42 A p49761 490 145..479 +6fyv pdb X-RAY STRUCTURE OF CLK4-KD(146-480)/CX-4945 AT 2.46A x-ray 2.46 A q9haz1 481 148..476 +6g18 pdb Cryo-EM structure of a late human pre-40S ribosomal subunit - State C em 3.6 v q9bvs4 552 97..272 +6g33 pdb Crystal structure of CLK1 in complex with 5-iodotubercidin x-ray 2.05 A;B;C p49759;p49759;p49759 484;484;484 ;; 150..478;150..478;150..478 +6g34 pdb Crystal structure of haspin in complex with 5-iodotubercidin x-ray 1.76 A q8tf76 798 474..698 +6g35 pdb Crystal structure of haspin in complex with 5-bromotubercidin x-ray 1.55 A q8tf76 798 474..698 +6g36 pdb Crystal structure of haspin in complex with 5-chlorotubercidin x-ray 1.46 A q8tf76 798 474..698 +6g37 pdb Crystal structure of haspin in complex with 5-fluorotubercidin x-ray 1.48 A q8tf76 798 474..698 +6g38 pdb Crystal structure of haspin in complex with tubercidin x-ray 1.47 A q8tf76 798 474..698 +6g39 pdb Crystal structure of haspin F605Y mutant in complex with 5-iodotubercidin x-ray 1.45 A q8tf76 798 474..698 +6g3a pdb Crystal structure of haspin F605T mutant in complex with 5-iodotubercidin x-ray 1.43 A q8tf76 798 474..698 +6g3c pdb Crystal Structure of JAK2-V617F pseudokinase domain in complex with Compound 2 x-ray 1.6 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +6g4j pdb Structure of the protein kinase YabT from Bacillus subtilis in complex with an alphaREP crystallization helper x-ray 1.599 A +6g4y pdb Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 1a x-ray 2.65 A;B q9wul6;q9wul6 942;942 ; 407..656;407..656 +6g4z pdb Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 2f x-ray 2.84 A;B q9wul6;q9wul6 942;942 ; 407..656;407..656 +6g51 pdb Cryo-EM structure of a late human pre-40S ribosomal subunit - State D em 4.1 v q9bvs4 552 97..272 +6g54 pdb Crystal structure of ERK2 covalently bound to SM1-71 x-ray 2.05 A p28482 360 19..322 +6g5i pdb Cryo-EM structure of a late human pre-40S ribosomal subunit - State R em 3.5 z q9brs2 568 181..368 +6g6w pdb HUMAN PI3KDELTA IN COMPLEX WITH LIGAND LASW1976 x-ray 2.72 A o00329 1044 678..1033 +6g76 pdb Phosphorylated RSK4 N-terminal Kinase Domain in complex with AMP-PNP x-ray 3 A;B q9uk32;q9uk32 745;745 ; 72..392,421..704;72..392,421..704 +6g77 pdb RSK4 N-terminal Kinase Domain in complex with AMP-PNP x-ray 2.499 A;B q9uk32;q9uk32 745;745 ; 72..392,421..704;72..392,421..704 +6g78 pdb RSK4 N-terminal Kinase Domain S232E in complex with AMP-PNP x-ray 2.5 A;B q9uk32;q9uk32 745;745 ; 72..392,421..704;72..392,421..704 +6g8x pdb Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.76 A p28482 360 19..322 +6g91 pdb Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.8 A p28482 360 19..322 +6g92 pdb Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.99 A p28482 360 19..322 +6g93 pdb Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.67 A p28482 360 19..322 +6g97 pdb Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.9 A p28482 360 19..322 +6g9a pdb Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.91 A p28482 360 19..322 +6g9d pdb Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.8 A p28482 360 19..322 +6g9h pdb Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.73 A p28482 360 19..322 +6g9j pdb Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.98 A p28482 360 19..322 +6g9k pdb Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.94 A p28482 360 19..322 +6g9m pdb Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.86 A p28482 360 19..322 +6g9n pdb Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.76 A p28482 360 19..322 +6gcr pdb Focal Adhesion Kinase catalytic domain in complex with irreversible inhibitor x-ray 2.3 A q00944 1053 409..698 +6gcw pdb Focal Adhesion Kinase catalytic domain in complex with irreversible inhibitor x-ray 2 A;B q00944;q00944 1053;1053 ; 409..698;409..698 +6gcx pdb Focal Adhesion Kinase catalytic domain in complex with irreversible inhibitor x-ray 1.553 A q00944 1053 409..698 +6gdm pdb Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.91 A p28482 360 19..322 +6gdq pdb Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.86 A p28482 360 19..322 +6ge0 pdb Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.82 A p28482 360 19..322 +6ges pdb Crystal structure of ERK1 covalently bound to SM1-71 x-ray 2.07 A;B p27361;p27361 379;379 ; 36..339;36..339 +6ggh pdb Human jak1 kinase domain in complex with inhibitor x-ray 1.7 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +6gi6 pdb Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 5-methyl core. x-ray 1.98 A q04771 509 186..496 +6gih pdb Crystal Structure of CK2alpha with CAM187 bound x-ray 1.96 A p68400 391 5..328 +6gin pdb Crystal structure of the ACVR1 (ALK2) kinase in complex with an Quinazolinone based ALK2 inhibitor with a 4-morpholinophenyl solvent accessible group. x-ray 2.2 A;B q04771;q04771 509;509 ; 186..496;186..496 +6gip pdb Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 2, 5-dimethyl core. x-ray 2.17 A q04771 509 186..496 +6gjb pdb Erk2 signalling protein x-ray 1.82 A p28482 360 19..322 +6gjd pdb Erk2 signalling protein x-ray 1.58 A p28482 360 19..322 +6gjo pdb Crystal Structure of Glycogen Synthase Kinase-3 beta in Complex with BI-91BS x-ray 2.91 A;B p49841;p49841 420;420 ; 55..377;55..377 +6gl3 pdb Crystal structure of human Phosphatidylinositol 4-kinase III beta (PI4KIIIbeta) in complex with ligand 44 x-ray 2.77 A;B q9ubf8;q9ubf8 816;816 ; 325..810;325..810 +6gl9 pdb Crystal structure of JAK3 in complex with Compound 10 (FM475) x-ray 1.7 A;B p52333;p52333 1124;1124 ; 508..788,820..1097;508..788,820..1097 +6gla pdb Crystal structure of JAK3 in complex with Compound 11 (FM481) x-ray 1.92 A;B p52333;p52333 1124;1124 ; 508..788,820..1097;508..788,820..1097 +6glb pdb Crystal structure of JAK3 in complex with Compound 20 (FM484) x-ray 2 A;B p52333;p52333 1124;1124 ; 508..788,820..1097;508..788,820..1097 +6gmd pdb The crystal structure of CK2alpha in complex with compound 3 x-ray 1.66 A;B p68400;p68400 391;391 ; 5..328;5..328 +6gn1 pdb Crystal Structure of Glycogen synthase kinase-3 beta (GSK3B) in Complex with PIK-75 x-ray 2.6 A;B p49841;p49841 420;420 ; 55..377;55..377 +6gq7 pdb PI3Kg IN COMPLEX WITH INH x-ray 2.84 A p48736 1102 728..1089 +6gqj pdb Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 18) x-ray 2.33 A;B p10721;p10721 976;976 ; 564..923;564..923 +6gqk pdb Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 23) x-ray 2.31 A;B p10721;p10721 976;976 ; 564..923;564..923 +6gql pdb Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 35) x-ray 2.01 A;B p10721;p10721 976;976 ; 564..923;564..923 +6gqm pdb Crystal structure of human c-KIT kinase domain in complex with a small molecule inhibitor, AZD3229 x-ray 2 A;B p10721;p10721 976;976 ; 564..923;564..923 +6gqo pdb Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 18) x-ray 1.87 A p35968 1356 815..1160 +6gqp pdb Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 23) x-ray 2.09 A p35968 1356 815..1160 +6gqq pdb Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 35) x-ray 1.52 A p35968 1356 815..1160 +6gr8 pdb Human AURKC INCENP complex bound to BRD-7880 x-ray 1.75 A q9uqb9 309 28..302 +6gr9 pdb Human AURKC INCENP complex bound to VX-680 x-ray 2.25 A q9uqb9 309 28..302 +6gra pdb Human AURKA bound to BRD-7880 x-ray 2.6 A o14965 403 120..386 +6gro pdb Human CSNK1G3 bound to SB-223133 x-ray 1.45 A q9y6m4 447 39..325 +6gtt pdb Human STK10 bound to BIRB-796 x-ray 2.25 A o94804 968 31..302 +6gu2 pdb CDK1/CyclinB/Cks2 in complex with Flavopiridol x-ray 2 A p06493 297 1..291 +6gu3 pdb CDK1/CyclinB/Cks2 in complex with AZD5438 x-ray 2.65 A p06493 297 1..291 +6gu4 pdb CDK1/CyclinB/Cks2 in complex with CGP74514A x-ray 2.73 A p06493 297 1..291 +6gu6 pdb CDK1/Cks2 in complex with Dinaciclib x-ray 2.33 A p06493 297 1..291 +6gu7 pdb CDK1/Cks2 in complex with AZD5438 x-ray 2.75 A;C;E;G p06493;p06493;p06493;p06493 297;297;297;297 ;;; 1..291;1..291;1..291;1..291 +6gub pdb CDK2/CyclinA in complex with Flavopiridol x-ray 2.52 A;C p24941;p24941 298;298 ; 1..292;1..292 +6guc pdb CDK2/CyclinA in complex with SU9516 x-ray 2 A;C p24941;p24941 298;298 ; 1..292;1..292 +6gue pdb CDK2/CyclinA in complex with AZD5438 x-ray 1.99 A;C p24941;p24941 298;298 ; 1..292;1..292 +6guf pdb CDK2/CyclinA in complex with CGP74514A x-ray 2.65 A;C p24941;p24941 298;298 ; 1..292;1..292 +6guh pdb CDK2 in complex with AZD5438 x-ray 1.5 A p24941 298 1..292 +6guk pdb CDK2 in complex with CGP74514A x-ray 1.3 A p24941 298 1..292 +6gva pdb CDK2/cyclin A2 in complex with pyrazolo[4,3-d]pyrimidine inhibitor LGR4455 x-ray 2.15 A p24941 298 1..292 +6gvf pdb Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine x-ray 2.5 A p42336 1068 699..1060 +6gvg pdb Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine x-ray 3 A p42336 1068 699..1060 +6gvh pdb Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-4-chloro-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine x-ray 2.74 A p42336 1068 699..1060 +6gvi pdb Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine x-ray 2.9 A p42336 1068 699..1060 +6gvj pdb Human Mps1 kinase domain with ordered activation loop x-ray 2.41 A p33981 857 516..792 +6gvx pdb Crystal structure of Maternal Embryonic Leucine Zipper Kinase (MELK) in complex with dorsomorphin (Compound C) x-ray 2.24 A;B q14680;q14680 651;651 ; 8..308;8..308 +6gwr pdb Structure of the kinase domain of human DDR1 in complex with a potent and selective inhibitor of DDR1 and DDR2 x-ray 2.07 A;B q08345;q08345 913;913 ; 603..904;603..904 +6gy0 pdb mPI3Kd IN COMPLEX WITH AZ3 x-ray 2.55 A o35904 1043 677..1032 +6gzd pdb Crystal structure of Human CSNK1A1 with A86 x-ray 2.28 A p48729 337 12..298 +6gzh pdb Crystal Structure of Human CDK9/cyclinT1 with A86 x-ray 3.17 A p50750 372 12..321 +6gzm pdb Crystal Structure of Human CKIdelta with A86 x-ray 1.59 A;B p48730;p48730 415;415 ; 5..290;5..290 +6h0u pdb Glycogen synthase kinase-3 beta (GSK3) complex with a covalent [1,2,4]triazolo[1,5-a][1,3,5]triazine inhibitor x-ray 2.3 A;B p49841;p49841 420;420 ; 55..377;55..377 +6h3k pdb Introduction of a methyl group curbs metabolism of pyrido[3,4-d]pyrimidine MPS1 inhibitors and enables the discovery of the Phase 1 clinical candidate BOS172722. x-ray 2.48 A p33981 857 516..792 +6hbn pdb HIGH-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA/CSKN2A1 GENE PRODUCT) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR THN27 x-ray 1.59 A;B p68400;p68400 391;391 ; 5..328;5..328 +6hd4 pdb ABL1 IN COMPLEX WITH COMPOUND 7 AND IMATINIB (STI-571) x-ray 2.03 A;B p00520;p00520 1123;1123 ; 231..498;231..498 +6hd6 pdb ABL1 IN COMPLEX WITH COMPOUND6 AND IMATINIB (STI-571) x-ray 2.3 A;B p00520;p00520 1123;1123 ; 231..498;231..498 +6hdp pdb Human DYRK2 bound to Scorzodihydrostilbene A x-ray 2.3 A q92630 601 212..543 +6hdr pdb Human DYRK2 bound to Curcumin x-ray 2.2 A q92630 601 212..543 +6hes pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative AT050 x-ray 1.128 A p29317 976 605..909 +6het pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative AT055 x-ray 1.208 A p29317 976 605..909 +6heu pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative AT058 x-ray 1.719 A p29317 976 605..909 +6hev pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative AT061 x-ray 1.28 A p29317 976 605..909 +6hew pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative AT069 x-ray 1.268 A p29317 976 605..909 +6hex pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATMM006 x-ray 1.413 A p29317 976 605..909 +6hey pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATNK002 x-ray 1.367 A p29317 976 605..909 +6hh1 pdb Structure of c-Kit with allosteric inhibitor 3G8 x-ray 2.25 A p10721 976 564..923 +6hhf pdb Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor Borussertib x-ray 2.9 A p31749 480 145..459 +6hhg pdb Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 27 x-ray 2.3 A p31749 480 145..459 +6hhh pdb Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 31 x-ray 2.7 A p31749 480 145..459 +6hhi pdb Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 30b x-ray 2.7 A p31749 480 145..459 +6hhj pdb Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 24b x-ray 2.3 A p31749 480 145..459 +6hho pdb Crystal structure of RIP1 kinase in complex with GSK547 x-ray 3.49 A;B q13546;q13546 671;671 ; 6..286;6..286 +6hi1 pdb PI3 Kinase Delta in complex with 3[6(morpholin4yl)pyridin2yl]phenol x-ray 2.07 A o35904 1043 677..1032 +6hi2 pdb PI3 Kinase Delta in complex with 3{6[(1S,6R)3oxabicyclo[4.1.0]heptan6yl]pyridin2yl}phenol x-ray 1.9 A o35904 1043 677..1032 +6hi9 pdb PI3 Kinase Delta in complex with 3[6(oxan4yl)pyridin2yl]phenol x-ray 2.08 A o35904 1043 677..1032 +6hjj pdb Crystal structure of Aurora-A L210C catalytic domain in complex with ASDO6 ligand x-ray 2.13 A o14965 403 120..386 +6hjk pdb Crystal Structure of Aurora-A L210C catalytic domain in complex with ASDO2 x-ray 2.4 A o14965 403 120..386 +6hk3 pdb Crystal structure of GSK-3B in complex with pyrazine inhibitor C44 x-ray 2.35 A;B ; ; ; ; +6hk4 pdb Crystal structure of GSK-3B in complex with pyrazine inhibitor C22 x-ray 2.5 A;B ; ; ; ; +6hk6 pdb Human RIOK2 bound to inhibitor x-ray 2.35 A;B;C;D;E;F;G;H;I;J q9bvs4;q9bvs4;q9bvs4;q9bvs4;q9bvs4;q9bvs4;q9bvs4;q9bvs4;q9bvs4;q9bvs4 552;552;552;552;552;552;552;552;552;552 ;;;;;;;;; 97..272;97..272;97..272;97..272;97..272;97..272;97..272;97..272;97..272;97..272 +6hk7 pdb Crystal structure of GSK-3B in complex with pyrazine inhibitor C50 x-ray 3.2 A p49841 420 55..377 +6hkm pdb Crystal structure of Compound 1 with ERK5 x-ray 2.47 A q13164 816 48..356 +6hkn pdb Crystal structure of Compound 35 with ERK5 x-ray 2.33 A q13164 816 48..356 +6hm6 pdb CRYSTAL STRUCTURE OF SPLEEN TYROSINE KINASE (SYK) IN COMPLEX WITH A 2-(PYRIDINYLOXYMETHYL)PYRIDINE INHIBITOR x-ray 2.1 A p43405 635 375..627 +6hm7 pdb CRYSTAL STRUCTURE OF SPLEEN TYROSINE KINASE (SYK) IN COMPLEX WITH A 2-(PHENOXYMETHYL)PYRIDINE INHIBITOR x-ray 1.64 A p43405 635 375..627 +6hmb pdb STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 Gene product) IN COMPLEX WITH the inhibitor CX-4945 (Silmitasertib) x-ray 1.04 A p19784 350 13..330 +6hmc pdb STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 gene product) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR THN27 x-ray 1.03 A p19784 350 13..330 +6hmd pdb STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 gene product) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR AR18 x-ray 1 A p19784 350 13..330 +6hme pdb LOW-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA; CSNK2A1 gene product) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR THN27 x-ray 1.85 A;B p68400;p68400 391;391 ; 5..328;5..328 +6hmp pdb Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azoimidazole-based Inhibitor (compound 3) x-ray 2.039 A;B p48730;p48730 415;415 ; 5..290;5..290 +6hmq pdb STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 GENE PRODUCT) IN COMPLEX WITH THE BENZOTRIAZOLE-TYPE INHIBITOR MB002 x-ray 0.97 A p19784 350 13..330 +6hmr pdb Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azothiazole-based inhibitor (compound 2) x-ray 1.782 A;B p48730;p48730 415;415 ; 5..290;5..290 +6hmx pdb RIP2 Kinase Catalytic Domain complex with N(4,5dimethyl1Hpyrazol3yl)7methoxy6(2methylpropane2sulfonyl)quinolin4amine x-ray 2.53 A;B o43353;o43353 540;540 ; 11..297;11..297 +6hnw pdb Human protein kinase CK2 alpha in complex with coumestrol x-ray 2 A p68400 391 5..328 +6hny pdb Human protein kinase CK2 alpha in complex with boldine x-ray 1.65 A p68400 391 5..328 +6hop pdb Human protein kinase CK2 alpha in complex with curcumin degradation products x-ray 1.55 A p68400 391 5..328 +6hoq pdb Human protein kinase CK2 alpha in complex with ferulic acid x-ray 1.55 A p68400 391 5..328 +6hor pdb Human protein kinase CK2 alpha in complex with feruloylmethane x-ray 1.8 A p68400 391 5..328 +6hot pdb Human protein kinase CK2 alpha in complex with ferulic aldehyde x-ray 1.5 A p68400 391 5..328 +6hou pdb Human protein kinase CK2 alpha in complex with vanillin x-ray 1.8 A p68400 391 5..328 +6hp9 pdb Structure of the kinase domain of human DDR1 in complex with a 2-Amino-2,3-Dihydro-1H-Indene-5-Carboxamide-based inhibitor x-ray 1.96 A;B q08345;q08345 913;913 ; 603..904;603..904 +6hrp pdb CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-3,4-dihydroisoquinolin-1-one x-ray 1.12 A q06187 659 382..648 +6hrt pdb CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 12-(6-tert-butyl-8-fluoro-1-oxo-phthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,11,13-pentaen-5-one x-ray 1.36 A q06187 659 382..648 +6hv0 pdb IRE1 kinase/RNase in complex with imidazo[1,2-b]pyridazin-8-amine compound 33 x-ray 2.73 A o75460 977 571..851 +6hvd pdb Human SLK bound to a maleimide inhibitor x-ray 1.63 A q9h2g2 1235 29..293 +6hve pdb Kinase domain of cSrc in complex with compound 9 x-ray 1.9 A;B p00523;p00523 533;533 ; 256..526;256..526 +6hvf pdb Kinase domain of cSrc in complex with compound 29B x-ray 2.1 A;B p00523;p00523 533;533 ; 256..526;256..526 +6hwj pdb Glucosamine kinase (crystal form A) x-ray 1.979 A;B a0a1h7tqr5;a0a1h7tqr5 438;438 ; 109..420;109..420 +6hwk pdb Glucosamine kinase (crystal form B) x-ray 2.688 A;B;C;D a0a1h7tqr5;a0a1h7tqr5;a0a1h7tqr5;a0a1h7tqr5 438;438;438;438 ;;; 109..420;109..420;109..420;109..420 +6hwl pdb Glucosamine kinase in complex with glucosamine, ADP and inorganic phosphate x-ray 2.148 A;B a0a1h7tqr5;a0a1h7tqr5 438;438 ; 109..420;109..420 +6hwt pdb Crystal structure of p38alpha in complex with a reduced photoswitchable 2-Azothiazol-based Inhibitor (compound 31) x-ray 1.7 A q16539 360 9..349 +6hwu pdb Crystal structure of p38alpha in complex with a photoswitchable 2-Azothiazol-based Inhibitor (compound 2) x-ray 2.3 A q16539 360 9..349 +6hwv pdb Crystal structure of p38alpha in complex with a photoswitchable 2-Azoimidazol-based Inhibitor (compound 3) x-ray 1.7 A q16539 360 9..349 +6hx1 pdb IRE1 ALPHA IN COMPLEX WITH imidazo[1,2-b]pyridazin-8-amine compound 2 x-ray 2.14 A o75460 977 571..851 +6hxf pdb Human STK10 bound to a maleimide inhibitor x-ray 2.09 A;B;C;D o94804;o94804;o94804;o94804 968;968;968;968 ;;; 31..302;31..302;31..302;31..302 +6hzu pdb HUMAN JAK1 IN COMPLEX WITH LASW1393 x-ray 2.2 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +6hzv pdb HUMAN JAK3 IN COMPLEX WITH LASW959 PROTEIN IN COMPLEX WITH LIGAND x-ray 2.46 A;B;C;D p52333;p52333;p52333;p52333 1124;1124;1124;1124 ;;; 508..788,820..1097;508..788,820..1097;508..788,820..1097;508..788,820..1097 +6i1s pdb Crystal structure of the ACVR1 (ALK2) kinase in complex with FKBP12 and the inhibitor E6201 x-ray 1.52 A q04771 509 186..496 +6i2a pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and Fasudil x-ray 1.75 A p25321 351 29..339 +6i2b pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and RKp117 x-ray 1.97 A p25321 351 29..339 +6i2c pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and Fasudil x-ray 1.82 A p25321 351 29..339 +6i2d pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and RKp117 x-ray 1.91 A p25321 351 29..339 +6i2h pdb Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and RKp190 x-ray 1.68 A p25321 351 29..339 +6i2p pdb Crystal structure of the Mycobacterium tuberculosis PknB kinase domain (L33E mutant) in complex with its substrate GarA x-ray 2.37 A;B ; ; ; ; +6i2u pdb Aurora-A kinase domain in complex with Coenzyme A x-ray 2.5 A o14965 403 120..386 +6i2y pdb Human STK10 bound to Foretinib x-ray 2.56 A;B o94804;o94804 968;968 ; 31..302;31..302 +6i3u pdb Optimization of potent and selective ATM inhibitors suitable for a proof-of-concept study in Huntington's disease models x-ray 2.09 A q8neb9 887 538..883 +6i5h pdb Crystal structure of CLK1 in complex with furanopyrimidin VN412 x-ray 1.49 A p49759 484 150..478 +6i5i pdb Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound 12h x-ray 1.6 A p49759 484 150..478 +6i5k pdb Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN345 (derivative of compound 12h) x-ray 2.3 A;B;C p49759;p49759;p49759 484;484;484 ;; 150..478;150..478;150..478 +6i5l pdb Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN316 (derivative of compound 12h) x-ray 2.55 A;B;C p49759;p49759;p49759 484;484;484 ;; 150..478;150..478;150..478 +6i82 pdb Crystal structure of partially phosphorylated RET V804M tyrosine kinase domain complexed with PDD00018412 x-ray 2.05 A;B p07949;p07949 1114;1114 ; 699..1005;699..1005 +6i83 pdb Crystal structure of phosphorylated RET V804M tyrosine kinase domain complexed with PDD00018366 x-ray 1.88 A p07949 1114 699..1005 +6i8z pdb Crystal structure of PTK2 in complex with BI-4464. x-ray 1.99 A q05397 1052 409..693 +6i99 pdb Bone Marrow Tyrosine Kinase in Chromosome X in complex with a newly designed covalent inhibitor JS24 x-ray 2.001 A;B p51813;p51813 675;675 ; 396..664;396..664 +6ib0 pdb The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 3a x-ray 2.6 A o14733 419 113..384 +6ib2 pdb The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 4a x-ray 2.1 A o14733 419 113..384 +6ig8 pdb Crystal structure of CSF-1R kinase domain with a small molecular inhibitor, JTE-952 x-ray 1.8 A p07333 972 551..909 +6ig9 pdb Tra1 subunit from Saccharomyces cerevisiae SAGA complex em 4.6 T p38811 3744 3307..3703 +6il3 pdb Crystal structure of the FLT3 kinase bound to a small molecule inhibitor x-ray 2.5 A p36888 993 576..941 +6ilz pdb Crystal structure of PKCiota in complex with inhibitor x-ray 3.261 A;C;E;G p41743;p41743;p41743;p41743 596;596;596;596 ;;; 252..578;252..578;252..578;252..578 +6in0 pdb Crystal structure of EphA3 in complex with 18-Crown-6 x-ray 1.501 A p29320 983 614..915 +6in4 pdb Crystal structure of apo DAPK1 in the presence of 18-crown-6 x-ray 1.8 A p53355 1430 6..291 +6inl pdb Crystal structure of CDK2 IN complex with Inhibitor CVT-313 x-ray 1.75 A p24941 298 1..292 +6iqn pdb Crystal structure of TrkA kinase with ligand x-ray 2.54 A;B p04629;p04629 796;796 ; 494..779;494..779 +6ise pdb Crystal structure of AMPPNP bound CK2 alpha from C. neoformans x-ray 2.8 A;B q5kf69;q5kf69 336;336 ; 9..327;9..327 +6isj pdb Crystal structure of CX-4945 bound CK2 alpha from C. neoformans x-ray 2.3 A +6itj pdb Crystal structure of FGFR1 kinase domain in complex with compound 3 x-ray 1.994 A;B p11362;p11362 822;822 ; 468..754;468..754 +6itt pdb Crystal structure of unactivated c-KIT in complex with compound x-ray 2.103 A;B p10721;p10721 976;976 ; 564..923;564..923 +6itv pdb Crystal structure of activated c-KIT in complex with compound x-ray 1.881 A p10721 976 564..923 +6iuo pdb Crystal structure of FGFR4 kinase domain in complex with a covalent inhibitor x-ray 2.3 A p22455 802 458..743 +6iup pdb Crystal structure of FGFR4 kinase domain in complex with compound 5 x-ray 2 A p22455 802 458..743 +6iy9 pdb "Crystal structure of aminoglycoside 7""-phoshotransferase-Ia (APH(7"")-Ia/HYG) from Streptomyces hygroscopicus complexed with hygromycin B" x-ray 2.4 A;B p09979;p09979 332;332 ; 42..294;42..294 +6j5l pdb Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 10e x-ray 2.3 A p04629 796 494..779 +6j5t pdb Reconstitution and structure of a plant NLR resistosome conferring immunity em 3.4 A;B;D;E;H;I;J;K;M;N o49839;q9svy5;o49839;q9svy5;q9svy5;o49839;o49839;q9svy5;o49839;q9svy5 426;351;426;351;351;426;426;351;426;351 ;;;;;;;;; 65..370;42..340;65..370;42..340;42..340;65..370;65..370;42..340;65..370;42..340 +6j5u pdb Ligand-triggered allosteric ADP release primes a plant NLR complex em 3.9 B;C q9svy5;o49839 351;426 ; 42..340;65..370 +6j5v pdb Ligand-triggered allosteric ADP release primes a plant NLR complex em 4.25 B;C q9svy5;o49839 351;426 ; 42..340;65..370 +6j5w pdb Ligand-triggered allosteric ADP release primes a plant NLR complex em 3.7 B q9svy5 351 42..340 +6j6i pdb Reconstitution and structure of a plant NLR resistosome conferring immunity em 3.7 A;B o49839;q9svy5 426;351 ; 65..370;42..340 +6j6m pdb Co-crystal structure of BTK kinase domain with Zanubrutinib x-ray 1.25 A q06187 659 382..648 +6jgm pdb Crystal structure of CDK2 IN complex with Inhibitor NU-6140 x-ray 2.3 A p24941 298 1..292 +6jk8 pdb Cryo-EM structure of the full-length human IGF-1R in complex with insulin em 5 A;B p08069;p08069 1367;1367 ; 970..1264;970..1264 +6jkk pdb Crystal structure of BubR1 kinase domain x-ray 1.85 A a1z6i7 1460 1172..1439 +6jkm pdb Crystal structure of BubR1 kinase domain x-ray 1.95 A a1z6i7 1460 1172..1439 +6jlr pdb Crystal structure of wild type MNK2 in complex with inhibitor x-ray 2.901 A q9hbh9 465 87..395 +6jmf pdb Crystal structure of human tyrosine-protein kinase Fes/Fps in complex with compound 4 x-ray 2 A p07332 822 549..818 +6joi pdb Crystal structure of PDGFRA T674I in complex with crenolanib by co-crystallization x-ray 3.1 A p16234 1089 566..947 +6joj pdb Crystal structure of PDGFRA T674I in complex with crenolanib by soaking x-ray 2.6 A p16234 1089 566..947 +6jok pdb Crystal structure of PDGFRA in complex with sunitinib by soaking x-ray 3.8 A p16234 1089 566..947 +6jol pdb Crystal structure of PDGFRA in complex with imatinib by co-crystallization x-ray 1.9 A p16234 1089 566..947 +6jpe pdb Crystal structure of FGFR4 kinase domain with irreversible inhibitor 1 x-ray 1.601 A p22455 802 458..743 +6jpj pdb Crystal structure of FGF401 in complex of FGFR4 x-ray 2.638 A p22455 802 458..743 +6jqr pdb Crystal structure of FLT3 in complex with gilteritinib x-ray 2.2 A p36888 993 576..941 +6jrj pdb The structure of co-crystals of 8r-B-EGFR T790M/C797S complex x-ray 2.943 A p00533 1210 708..1003 +6jrk pdb The structure of co-crystals of 8r-B-EGFR WT complex x-ray 2.796 A p00533 1210 708..1003 +6jrx pdb EGFR T790M/C797S in complex with compound 6i x-ray 2.201 A p00533 1210 708..1003 +6jut pdb Crystal structure of ZAK in complex with compound 6k x-ray 2.1 A q9nyl2 800 8..260 +6juu pdb Crystal structure of ZAK in complex with compound 6r x-ray 1.903 A q9nyl2 800 8..260 +6jux pdb Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-71807 x-ray 1.75 A q04771 509 186..496 +6jwa pdb Crystal structure of CK2a1 with 5-iodotubercidin x-ray 1.781 A p68400 391 5..328 +6jwl pdb Crystal structure of EGFR 696-1022 L858R in complex with AZD9291 x-ray 2.551 A p00533 1210 708..1003 +6jx0 pdb Crystal structure of EGFR 696-1022 T790M in complex with AZD9291 prepared by co-crystallization x-ray 2.53 A p00533 1210 708..1003 +6jx4 pdb Crystal structure of EGFR 696-1022 T790M in complex with AZD9291 prepared by soaking x-ray 2.531 A p00533 1210 708..1003 +6jxa pdb Tel1 kinase compact monomer em 4.3 A p38110 2787 2362..2710 +6jxc pdb Tel1 kinase butterfly symmetric dimer em 4.1 A p38110 2787 2362..2710 +6jxt pdb Crystal structure of EGFR 696-1022 WT in complex with AZD9291 prepared by cocrystallization x-ray 2.307 A p00533 1210 708..1003 +6jz0 pdb Crystal structure of EGFR kinase domain in complex with compound 78 x-ray 2.86 A p00533 1210 708..1003 +6k0j pdb The co-crystal structure of DYRK2 with a small molecule inhibitor x-ray 2.352 A q92630 601 212..543 +6k3l pdb Crystal structure of CX-4945 bound Cka1 from C. neoformans x-ray 2.09 B j9vnh4 338 9..327 +6k74 pdb Crystal structure of AMPPNP bound Ck1a alpha from C. neoformans x-ray 2.28 A +6k77 pdb Crystal structure of AMPPNP bound Ck1a alpha from C. neoformans x-ray 2.4 A +6k9k pdb Monomeric human ATM (Ataxia telangiectasia mutated) kinase em 7.82 A q13315 3056 2623..2974 +6k9l pdb 4.27 Angstrom resolution cryo-EM structure of human dimeric ATM kinase em 4.27 A;B q13315;q13315 3056;3056 ; 2623..2974;2623..2974 +6ka4 pdb Cryo-EM structure of the AtMLKL3 tetramer em 3.4 A;B;C;D q9lmn2;q9lmn2;q9lmn2;q9lmn2 1025;1025;1025;1025 ;;; 551..839;551..839;551..839;551..839 +6khd pdb Crystal structure of CLK1 in complex with CX-4945 x-ray 2.7 A;B;C p49759;p49759;p49759 484;484;484 ;; 150..478;150..478;150..478 +6khe pdb Crystal structure of CLK2 in complex with CX-4945 x-ray 2.8 A p49760 499 150..488 +6khf pdb Crystal structure of CLK3 in complex with CX-4945 x-ray 2.598 A p49761 490 145..479 +6kla pdb Crystal structure of human c-KIT kinase domain in complex with compound 15a x-ray 2.109 A p10721 976 564..923 +6kmh pdb The crystal structure of CASK/Mint1 complex x-ray 2.4 A;B o14936;o14936 926;926 ; 7..292;7..292 +6ko6 pdb Crystal structure of AMPPNP bound Cka1 from C. neoformans x-ray 2.4 B j9vnh4 338 9..327 +6kyq pdb Crystal structure of DCLK1 Autoinhibited Kinase Domain x-ray 2.141 A;B o15075;o15075 740;740 ; 381..656;381..656 +6kyr pdb Crystal structure of DCLK1 mutant (P675L) Autoinhibited Kinase Domain x-ray 2.206 A;B o15075;o15075 740;740 ; 381..656;381..656 +6kzc pdb crystal structure of TRKc in complex with 3-(imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-N-(3-((4- methylpiperazin-1-yl)methyl)-5- (trifluoromethyl)phenyl)benzamide x-ray 2 A q16288 839 514..824 +6kzd pdb Crystal structure of TRKc in complex with 3-((6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl)ethynyl)- N-(3-isopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-2- methylbenzamide x-ray 1.708 A q16288 839 514..824 +6kzi pdb Crystal structure of Ser/Thr kinase Pim1 in complex with thioridazine derivatives x-ray 2.8 A p11309 313 36..296 +6l11 pdb Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives x-ray 2.05 A p11309 313 36..296 +6l12 pdb Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives x-ray 1.87 A p11309 313 36..296 +6l13 pdb Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives x-ray 2.24 A p11309 313 36..296 +6l14 pdb Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives x-ray 1.95 A p11309 313 36..296 +6l15 pdb Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives x-ray 2.6 A p11309 313 36..296 +6l16 pdb Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives x-ray 2.1 A p11309 313 36..296 +6l17 pdb Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives x-ray 1.75 A p11309 313 36..296 +6l1z pdb Crystal structure of CK2a1 with hematein x-ray 1.90821 A p68400 391 5..328 +6l20 pdb Crystal structure of CK2a2 with hematein x-ray 3.08735 A;D;G;J p19784;p19784;p19784;p19784 350;350;350;350 ;;; 13..330;13..330;13..330;13..330 +6l21 pdb Crystal structure of CK2a1 H160A with hematein x-ray 2.05452 A p68400 391 5..328 +6l22 pdb Crystal structure of CK2a1 H115Y with hematein x-ray 2.12318 A p68400 391 5..328 +6l23 pdb Crystal structure of CK2a1 V116I with hematein x-ray 1.97449 A p68400 391 5..328 +6l24 pdb Crystal structure of CK2a1 H115Y/V116I with hematein x-ray 2.40009 A p68400 391 5..328 +6l53 pdb Structure of SMG1 em 3.63 A q96q15 3661 2070..2430 +6l54 pdb Structure of SMG189 em 3.43 A q96q15 3661 2070..2430 +6l8l pdb C-Src in complex with ibrutinib x-ray 2.888 A;B;C;D p00523;p00523;p00523;p00523 533;533;533;533 ;;; 256..526;256..526;256..526;256..526 +6lba pdb Cryo-EM structure of the AtMLKL2 tetramer em 4.1 A;B;C;D q9fgg5;q9fgg5;q9fgg5;q9fgg5 711;711;711;711 ;;; 266..518;266..518;266..518;266..518 +6lk5 pdb MLKL mutant - T357ES358D x-ray 2.5 A q8nb16 471 213..466 +6lk6 pdb MLKL mutant - T357AS358A x-ray 2.41 A q8nb16 471 213..466 +6ln1 pdb A natural inhibitor of DYRK1A for treatment of diabetes mellitus x-ray 2.699 A;B q13627;q13627 763;763 ; 147..489;147..489 +6lnm pdb Crystal structure of CASK-CaMK in complex with Mint1-CID x-ray 2.4 A;C;E q62915;q62915;q62915 909;909;909 ;; 7..292;7..292;7..292 +6lub pdb Crystal Structure of EGFR(L858R/T790M/C797S) in complex with CH7233163 x-ray 2.315 A p00533 1210 708..1003 +6lud pdb Crystal Structure of EGFR(L858R/T790M/C797S) in complex with Osimertinib x-ray 2.05 A p00533 1210 708..1003 +6lvk pdb Crystal structure of FGFR2 in complex with 1,3,5-triazine derivative x-ray 2.29 A;B p21802;p21802 821;821 ; 471..757;471..757 +6lvl pdb Crystal structure of FGFR2 in complex with 1,3,5-triazine derivative x-ray 2.98 A;B p21802;p21802 821;821 ; 471..757;471..757 +6lvm pdb Crystal structure of FGFR3 in complex with pyrimidine derivative x-ray 2.53 A p22607 806 463..748 +6lxy pdb IRAK4 in complex with inhibitor x-ray 2.19 A;B;D;E q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +6m0u pdb Structure of AhSYMRK kinase domain mutant - K625E x-ray 2.29 A e6yc17 926 577..869 +6m11 pdb Crystal structure of Rnase L in complex with Sunitinib x-ray 2.46 a;b a5h025;a5h025 743;743 ; 368..584;368..584 +6m12 pdb Crystal Structure of Rnase L in complex with SU11652 x-ray 2.4 a;b a5h025;a5h025 743;743 ; 368..584;368..584 +6m13 pdb Crystal structure of Rnase L in complex with Toceranib x-ray 2.56 a;b a5h025;a5h025 743;743 ; 368..584;368..584 +6m7z pdb A divergent kinase lacking the glycine-rich loop regulates membrane ultrastructure of the Toxoplasma parasitophorous vacuole x-ray 2.5 A;B;C;D;E;F a0a7j6kd88;a0a7j6kd88;a0a7j6kd88;a0a7j6kd88;a0a7j6kd88;a0a7j6kd88 377;377;377;377;377;377 ;;;;; 199..364;199..364;199..364;199..364;199..364;199..364 +6m95 pdb Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping: compound 1 x-ray 1.8 A q16539 360 9..349 +6m9h pdb JAK2 JH2 in complex with diaminopyrimidine JAK040 x-ray 1.79 A o60674 1132 522..814,842..1119 +6m9l pdb Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping - compound 10 x-ray 2.45 A q16539 360 9..349 +6mcp pdb L. pneumophila effector kinase LegK7 (AMP-PNP bound) in complex with human MOB1A x-ray 2.5 A;C q5zu83;q5zu83 930;930 ; 283..466;283..466 +6mcq pdb L. pneumophila effector kinase LegK7 in complex with human MOB1A x-ray 2.57 A;C q5zu83;q5zu83 930;930 ; 283..466;283..466 +6mep pdb Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC3437 x-ray 2.893 A;B q12866;q12866 999;999 ; 578..872;578..872 +6mib pdb Crystal structure of the ILK ATP-binding deficient mutant (L207W)/alpha-parvin core complex x-ray 1.8 A q13418 452 177..444 +6mm5 pdb Catalytic subunit of cAMP-dependent protein kinase A in complex with RyR2 peptide (2799-2810) x-ray 1.95 E p05132 351 28..339 +6mm6 pdb Catalytic subunit of cAMP-dependent protein kinase A in complex with RyR2 phosphorylation domain (2699-2904) x-ray 2.39 C;E p05132;p05132 351;351 ; 28..339;28..339 +6mm7 pdb Catalytic subunit of cAMP-dependent protein kinase A in complex with RyR2 K2879A, S2813D phosphomimetic (2699-2904) crystal form 1 x-ray 1.85 A;D p05132;p05132 351;351 ; 28..339;28..339 +6mm8 pdb Catalytic subunit of cAMP-dependent protein kinase A in complex with RyR2 K2879A, S2813D phosphomimetic (2699-2904) crystal form 2 x-ray 1.85 C p05132 351 28..339 +6mnh pdb ULK1 Unc-51 like autophagy activating kinase in complex with inhibitor BTC x-ray 1.73 A o75385 1050 16..325 +6mny pdb Crystal structure of mouse BTK kinase domain in complex with compound 9a x-ray 2.8 A;B p35991;p35991 659;659 ; 383..648;383..648 +6mob pdb Crystal structure of KIT1 in complex with DP2976 via co-crystallization x-ray 1.8 A p10721 976 564..923 +6mom pdb Crystal structure of human Interleukin-1 receptor associated Kinase 4 (IRAK 4, CID 100300) in complex with compound NCC00371481 (BSI 107591) x-ray 2.1 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +6mt0 pdb Crystal structure of human Pim-1 kinase in complex with a quinazolinone-pyrrolodihydropyrrolone inhibitor x-ray 2.2 A p11309 313 36..296 +6mul pdb Murine PI3K delta kinsae domain - cpd 1 x-ray 3.09 A;B o35904;o35904 1043;1043 ; 677..1032;677..1032 +6mum pdb Murine PI3K delta kinsae domain - cpd 3 x-ray 3.06 A;B o35904;o35904 1043;1043 ; 677..1032;677..1032 +6mwe pdb CRYSTAL STRUCTURE OF TIE2 IN COMPLEX WITH DECIPERA COMPOUND DP1919 x-ray 2.05 A;B q02763;q02763 1124;1124 ; 819..1107;819..1107 +6mx8 pdb Crystal structure of anaplastic lymphoma kinase (ALK) bound by Brigatinib x-ray 1.96 A q9um73 1620 1089..1381 +6myn pdb Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to inhibitor R7 x-ray 2.744 A;B q9wul6;q9wul6 942;942 ; 407..656;407..656 +6mzq pdb TAS-120 in reversible binding mode with FGFR1 x-ray 2 A;B p11362;p11362 822;822 ; 468..754;468..754 +6mzw pdb TAS-120 covalent complex with FGFR1 x-ray 2.2 A;B p11362;p11362 822;822 ; 468..754;468..754 +6n0p pdb BRAF in complex with N-(3-(2-(2-hydroxyethoxy)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide (LXH254) x-ray 2.37 A;B p15056;p15056 766;766 ; 449..717;449..717 +6n0q pdb BRAF in complex with N-(4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)phenyl)-3-(trifluoromethyl)benzamide. x-ray 2.04 A;B p15056;p15056 766;766 ; 449..717;449..717 +6n33 pdb Crystal structure of fms kinase domain with a small molecular inhibitor, PLX5622 x-ray 2.25 A p07333 972 551..909 +6n3l pdb Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents x-ray 2.61 A;B q9p2k8;q9p2k8 1649;1649 ; 336..550,589..1021;336..550,589..1021 +6n3n pdb Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents x-ray 3.01 A q9p2k8 1649 336..550,589..1021 +6n3o pdb Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents x-ray 2.4 A q9p2k8 1649 336..550,589..1021 +6n6o pdb Crystal structure of the human TTK in complex with an inhibitor x-ray 2.6 A p33981 857 516..792 +6n77 pdb Structure of the human JAK1 kinase domain with compound 15 x-ray 1.64 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +6n78 pdb Structure of the human JAK1 kinase domain with compound 21 x-ray 1.83 A p23458 1154 565..850,873..1146 +6n79 pdb Structure of the human JAK1 kinase domain with compound 20 x-ray 2.27 A p23458 1154 565..850,873..1146 +6n7a pdb Structure of the human JAK1 kinase domain with compound 39 x-ray 1.33 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +6n7b pdb Structure of the human JAK1 kinase domain with compound 38 x-ray 1.81 A p23458 1154 565..850,873..1146 +6n7c pdb Structure of the human JAK1 kinase domain with compound 56 x-ray 1.69 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +6n7d pdb Structure of the human JAK1 kinase domain with compound 54 x-ray 1.78 A p23458 1154 565..850,873..1146 +6n8g pdb IRAK4 bound to benzoxazole compound x-ray 2 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +6n9p pdb Discovery of affinity-based probes for Btk occupancy assay x-ray 2.23 A q06187 659 382..648 +6nbs pdb WT ERK2 with compound 2507-8 x-ray 1.9 A p28482 360 19..322 +6ncg pdb Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to pyridin-benzenesulfonamide inhibitor x-ray 2.45 A;B q86y07;q86y07 508;508 ; 23..317;23..317 +6nct pdb Structure of p110alpha/niSH2 - vector data collection x-ray 3.35 A p42336 1068 699..1060 +6ne7 pdb Structure of G810A mutant of RET protein tyrosine kinase domain. x-ray 1.99 A p07949 1114 699..1005 +6nec pdb STRUCTURE OF RET PROTEIN TYROSINE KINASE DOMAIN IN COMPLEX WITH NINTEDANIB x-ray 1.87 A;C p07949;p07949 1114;1114 ; 699..1005;699..1005 +6nfh pdb BTK in complex with inhibitor 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione x-ray 1.4 A q06187 659 382..648 +6nfi pdb BTK in complex with inhibitor N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide x-ray 2.41 A q06187 659 382..648 +6nfy pdb Crystal structure of nonphosphorylated, HPK1 kinase domain in complex with sunitinib in the inactive state. x-ray 2.17 A;B q92918;q92918 833;833 ; 14..444;14..444 +6nfz pdb Crystal structure of diphosphorylated HPK1 kinase domain in complex with sunitinib in the active state. x-ray 2.966 A;B q92918;q92918 833;833 ; 14..444;14..444 +6ng0 pdb Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with sunitinib in the inactive state. x-ray 2.05 A;B q92918;q92918 833;833 ; 14..444;14..444 +6nja pdb Structure of WT RET protein tyrosine kinase domain at 1.92A resolution. x-ray 1.92 A p07949 1114 699..1005 +6no7 pdb Crystal Structure of the full-length wild-type PKA RIa Holoenzyme x-ray 3.55 A;C;E;G p17612;p17612;p17612;p17612 351;351;351;351 ;;; 30..339;30..339;30..339;30..339 +6no8 pdb PIM1 in complex with Cpd9 ((R)-5-amino-N-(3-(4-aminoazepan-1-yl)-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide) x-ray 2.377 A p11309 313 36..296 +6no9 pdb PIM1 in complex with Cpd16 (5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide) x-ray 1.712 A p11309 313 36..296 +6npe pdb C-abl Kinase domain with the activator(cmpd6), 2-cyano-N-(4-(3,4-dichlorophenyl)thiazol-2-yl)acetamide x-ray 2.15 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +6npn pdb Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine-3-hydroxyindazole inhibitor x-ray 2.2 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +6npt pdb TRK-A IN COMPLEX WITH LIGAND 1 x-ray 2.19 A p04629 796 494..779 +6npu pdb C-abl Kinase domain with the activator(cmpd29), N-(1-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl)acetamide x-ray 2.33 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +6npv pdb C-abl Kinase domain with the activator(cmpd51), N-(1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-4,5-dihydro-1H-pyrazol-3-yl)isonicotinamide x-ray 1.86 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +6npy pdb Cryo-EM structure of NLRP3 bound to NEK7 em 3.8 B q8tdx7 302 18..290 +6npz pdb Crystal structure of Akt1 (aa 123-480) kinase with a bisubstrate x-ray 2.12 A;B ; ; ; ; +6nsl pdb CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound-6c AKA 6-((1-(4-CYANOPHENY L)-2-OXO-1,2-DIHYDRO-3-PYRIDINYL)AMINO)-N-CYCLOPROPYL-8-(M ETHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBOXAMIDE x-ray 2.15 A;B p29597;p29597 1187;1187 ; 576..879,887..1166;576..879,887..1166 +6nsp pdb TRK-A IN COMPLEX WITH LIGAND 9 x-ray 2.31 A p04629 796 494..779 +6nsq pdb Crystal structure of BRAF kinase domain bound to the inhibitor 2l x-ray 3.05 A;B p15056;p15056 766;766 ; 449..717;449..717 +6nss pdb TRK-A IN COMPLEX WITH LIGAND 6 x-ray 1.97 A p04629 796 494..779 +6nt9 pdb Cryo-EM structure of the complex between human TBK1 and chicken STING em 3.3 A;B q9uhd2;q9uhd2 729;729 ; 9..297;9..297 +6nvg pdb FGFR4 complex with N-(3,5-dichloro-2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)phenyl)acrylamide x-ray 1.99 A p22455 802 458..743 +6nvh pdb FGFR4 complex with N-(2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-3-methylphenyl)acrylamide x-ray 1.9 A p22455 802 458..743 +6nvi pdb FGFR4 complex with N-(3-chloro-2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-5-fluorophenyl)acrylamide x-ray 2.117 A p22455 802 458..743 +6nvj pdb FGFR4 complex with N-(2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-3-fluorophenyl)acrylamide x-ray 2.3 A p22455 802 458..743 +6nvk pdb FGFR4 complex with BLU-554, N-((3S,4S)-3-((6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)amino)tetrahydro-2H-pyran-4-yl)acrylamide x-ray 2.3 A p22455 802 458..743 +6nvl pdb FGFR1 complex with N-(2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-3-methylphenyl)acrylamide x-ray 2.7 A;B;C;D p11362;p11362;p11362;p11362 822;822;822;822 ;;; 468..754;468..754;468..754;468..754 +6nw2 pdb Structure of human RIPK1 kinase domain in complex with compound 11 x-ray 2 A;B q13546;q13546 671;671 ; 6..286;6..286 +6ny4 pdb Crystal structure of JAK3 kinase domain in complex with a pyrrolopyridazine carboxamide inhibitor x-ray 2.33 A p52333 1124 508..788,820..1097 +6nyb pdb Structure of a MAPK pathway complex em 4.1 A;B p15056;q02750 766;393 ; 449..717;63..365 +6nyh pdb Structure of human RIPK1 kinase domain in complex with GNE684 x-ray 2.1 A;B q13546;q13546 671;671 ; 6..286;6..286 +6nze pdb CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE x-ray 1.96 A;B p29597;p29597 1187;1187 ; 576..879,887..1166;576..879,887..1166 +6nzf pdb CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE x-ray 2.39 A;B p29597;p29597 1187;1187 ; 576..879,887..1166;576..879,887..1166 +6nzh pdb CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_40 AKA 6-cyclopropaneamido-4-[(2-methanesulfonylphenyl)amino]-N-methylpyridine-3-carboxamide x-ray 2.73 A;B p29597;p29597 1187;1187 ; 576..879,887..1166;576..879,887..1166 +6nzm pdb Brutons tyrosine kinase in complex with compound 50. x-ray 1.72 A;D q06187;q06187 659;659 ; 382..648;382..648 +6nzp pdb CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-11 AKA 6-CYCLOPROPANEAMIDO-4-{[2-METHOXY-3-(1-METHYL-1H-1,2,4-TRI AZOL-3-YL)PHENYL]AMINO}-N-(?H?)METHYLPYRIDAZINE-3-CARBOXAMIDE x-ray 2.35 A;B p29597;p29597 1187;1187 ; 576..879,887..1166;576..879,887..1166 +6nzq pdb CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_29 AKA 6-[(5-FLUORO-4-METH YLPYRIDIN-2-YL)AMINO]-4-({2-METHOXY-3-[(PYRIDIN-2-YLMETHYL )CARBAMOYL]PHENYL}AMINO)-N-METHYLPYRIDINE-3-CARBOXAMIDE x-ray 2.11 A;B p29597;p29597 1187;1187 ; 576..879,887..1166;576..879,887..1166 +6nzr pdb CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_12 AKA 4-[(2-methanesulfonylphenyl)amino]-N-(H3)methyl-6-[(pyridin-2- yl)amino]pyridazine-3-carboxamide x-ray 2.56 A;B p29597;p29597 1187;1187 ; 576..879,887..1166;576..879,887..1166 +6o5z pdb Crystal Structure of the human MLKL pseudokinase domain bound to compound 2 x-ray 2.285 A;B q8nb16;q8nb16 471;471 ; 213..466;213..466 +6o6q pdb Crystal structure of Cka1p, a casein kinase 2 alpha ortholog from Candida albicans x-ray 2.7 A;B a0a1d8pua2;a0a1d8pua2 335;335 ; 10..331;10..331 +6o8b pdb Crystal structure of STING CTD in complex with TBK1 x-ray 3.4 A;B q9uhd2;q9uhd2 729;729 ; 9..297;9..297 +6o8c pdb Crystal structure of STING CTT in complex with TBK1 x-ray 3.17 A;B q9wun2;q9wun2 729;729 ; 9..297;9..297 +6o8i pdb BTK In Complex With Inhibitor x-ray 1.42 A q06187 659 382..648 +6o8u pdb Crystal structure of IRAK4 in complex with compound 23 x-ray 1.8 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +6o94 pdb Structure of the IRAK4 kinase domain with compound 17 x-ray 1.98 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +6o95 pdb Structure of the IRAK4 kinase domain with compound 41 x-ray 1.77 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +6o9d pdb Structure of the IRAK4 kinase domain with compound 5 x-ray 2.51 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +6o9l pdb Human holo-PIC in the closed state em 7.2 8 p50613 346 8..299 +6oac pdb PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine] bound to the PI3Ka catalytic subunit p110alpha x-ray 3.15 A p42336 1068 699..1060 +6oav pdb JAK2 JH2 in complex with JAK146 x-ray 1.939 A o60674 1132 522..814,842..1119 +6obb pdb JAK2 JH2 in complex with JAK170 x-ray 1.904 A o60674 1132 522..814,842..1119 +6obf pdb JAK2 JH2 in complex with JAK179 x-ray 1.71 A o60674 1132 522..814,842..1119 +6obl pdb JAK2 JH2 in complex with JAK168 x-ray 2.061 A o60674 1132 522..814,842..1119 +6occ pdb JAK2 JH2 in complex with JAK190 x-ray 2.03 A o60674 1132 522..814,842..1119 +6oco pdb HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 6 x-ray 2.58 A o00329 1044 678..1033 +6ocq pdb Crystal structure of RIP1 kinase in complex with a pyrrolidine x-ray 2.793 A;B q13546;q13546 671;671 ; 6..286;6..286 +6ocu pdb HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 29 x-ray 2.77 A o00329 1044 678..1033 +6ohd pdb P38 in complex with T-3220137 x-ray 2.5 A q16539 360 9..349 +6oid pdb Redox Regulation of FN3K from Arabidopsis thaliana x-ray 2.365 A;B q9lew8;q9lew8 326;326 ; 32..317;32..317 +6oko pdb Crystal structure of mRIPK3 complexed with N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide x-ray 2.1 A;B q9qzl0;q9qzl0 486;486 ; 17..285;17..285 +6ol2 pdb Crystallography of novel WNK1 and WNK3 inhibitors discovered from high-throughput-screening x-ray 2.1 A q9jih7 2126 226..480 +6omu pdb Structure of human Bruton's Tyrosine Kinase in complex with Evobrutinib x-ray 1.41 A q06187 659 382..648 +6op9 pdb HER3 pseudokinase domain bound to bosutinib x-ray 2.501 A p21860 1342 706..977 +6opg pdb phosphorylated ERK2 with AMP-PNP x-ray 2.9 A p28482 360 19..322 +6oph pdb phosphorylated ERK2 with GDC-0994 x-ray 2.4 A p28482 360 19..322 +6opi pdb phosphorylated ERK2 with SCH-CPD336 x-ray 3 A p28482 360 19..322 +6opk pdb Phosphorylated ERK2 with Vertex-11e x-ray 2.54 A p63086 358 17..320 +6oqi pdb CDK2 in complex with Cpd14 (5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine) x-ray 2 A p24941 298 1..292 +6oql pdb CDK6 in complex with Cpd13 (R)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine x-ray 2.707 A q00534 326 9..303 +6oqo pdb CDK6 in complex with Cpd24 N-(5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine x-ray 1.977 A q00534 326 9..303 +6ot6 pdb Rat ERK2 D319N x-ray 1.65 A p63086 358 17..320 +6ots pdb Rat ERK2 E320K x-ray 2.1 A p63086 358 17..320 +6ova pdb Crystal Structure of TYK2 with novel pyrrolidinone inhibitor x-ray 2.5 A p29597 1187 576..879,887..1166 +6oyt pdb ASK1 kinase domain in complex with GS-4997 x-ray 2.824 A;B;C;D q99683;q99683;q99683;q99683 1374;1374;1374;1374 ;;; 685..939;685..939;685..939;685..939 +6oyw pdb ASK1 kinase domain in complex with Compound 11 x-ray 2.603 A;B;C;D q99683;q99683;q99683;q99683 1374;1374;1374;1374 ;;; 685..939;685..939;685..939;685..939 +6p1d pdb Crystal structure of EGFR with mutant-selective dihydrodibenzodiazepinone allosteric inhibitor x-ray 2.4 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +6p1l pdb Crystal structure of EGFR in complex with EAI045 x-ray 2.8 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +6p3d pdb The co-crystal structure of BRAF(V600E) with ponatinib x-ray 2.11 A p15056 766 449..717 +6p3w pdb Crystal structure of the Cyclin A-CDK2-ORC1 complex x-ray 2.54 A;C p24941;p24941 298;298 ; 1..292;1..292 +6p5m pdb Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent x-ray 2.65 A;B;C;D o75116;o75116;o75116;o75116 1388;1388;1388;1388 ;;; 89..412;89..412;89..412;89..412 +6p5p pdb Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent x-ray 3.3 A;B;C;D o75116;o75116;o75116;o75116 1388;1388;1388;1388 ;;; 89..412;89..412;89..412;89..412 +6p5s pdb HIPK2 kinase domain bound to CX-4945 x-ray 2.194 A q9h2x6 1198 190..537 +6p68 pdb Crystal structure of FGFR1-Y563C (FGFR4 surrogate) covalently bound to compound 22. x-ray 2.9 A;B;C p11362;p11362;p11362 822;822;822 ;; 468..754;468..754;468..754 +6p69 pdb Crystal structure of FGFR1-Y563C (FGFR4 surrogate) covalently bound to compound 11. x-ray 2.2 A;B p11362;p11362 822;822 ; 468..754;468..754 +6p7g pdb The co-crystal structure of BRAF(V600E) with PHI1 x-ray 2.65 A;B;C;D p15056;p15056;p15056;p15056 766;766;766;766 ;;; 449..717;449..717;449..717;449..717 +6p8e pdb Crystal structure of CDK4 in complex with CyclinD1 and P27 x-ray 2.3 B p11802 303 3..297 +6p8f pdb Crystal structure of CDK4 in complex with CyclinD1 and P27 x-ray 2.89 B p11802 303 3..297 +6p8g pdb Crystal structure of CDK4 in complex with CyclinD1 and P27 x-ray 2.8 B p11802 303 3..297 +6p8h pdb Crystal structure of CDK4 in complex with CyclinD1 and P21 x-ray 3.19 B p11802 303 3..297 +6p8q pdb EGFR in complex with a dihydrodibenzodiazepinone allosteric inhibitor. x-ray 1.9 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +6paw pdb Crystal structure of DAPK2 S308A Calcium/Calmodulin complex x-ray 2.953 A;B;E;F q9uik4;q9uik4;q9uik4;q9uik4 370;370;370;370 ;;; 13..302;13..302;13..302;13..302 +6pcw pdb Human PIM1 bound to benzothiophene inhibitor 213 x-ray 2.2 A +6pdi pdb Human PIM1 bound to benzothiophene inhibitor 224 x-ray 1.85 A +6pdj pdb Tyrosine-protein kinase LCK bound to Compound 11 x-ray 1.81 A p06239 509 231..500 +6pdn pdb Human PIM1 bound to benzothiophene inhibitor 292 x-ray 2.4 A +6pdo pdb Human PIM1 bound to benzothiophene inhibitor 354 x-ray 2.4 A +6pdp pdb Human PIM1 bound to benzothiophene inhibitor 379 x-ray 2.5 A +6pjj pdb Human PRPF4B bound to benzothiophene inhibitor 224 x-ray 2.4 A;B;C;D q13523;q13523;q13523;q13523 1007;1007;1007;1007 ;;; 674..1005;674..1005;674..1005;674..1005 +6pjx pdb Crystal Structure of G Protein-Coupled Receptor Kinase 5 (GRK5) in Complex with Calmodulin (CaM) x-ray 1.96 A p34947 590 184..537 +6pk6 pdb Human PRPF4B bound to benzothiophene inhibitor 329 x-ray 2.1 A q13523 1007 674..1005 +6pl1 pdb TRK-A IN COMPLEX WITH LIGAND 1B x-ray 2.03 A p04629 796 494..779 +6pl2 pdb TRK-A IN COMPLEX WITH LIGAND 1a x-ray 2.59 A p04629 796 494..779 +6pl3 pdb TRK-A IN COMPLEX WITH LIGAND 2a x-ray 3 A p04629 796 494..779 +6pl4 pdb TRK-A IN COMPLEX WITH LIGAND 1 x-ray 2.06 A p04629 796 494..779 +6pma pdb TRK-A IN COMPLEX WITH LIGAND x-ray 2.53 A p04629 796 494..779 +6pmb pdb TRK-A IN COMPLEX WITH LIGAND 1a x-ray 2.81 A p04629 796 494..779 +6pmc pdb TRK-A IN COMPLEX WITH LIGAND 1a x-ray 2.19 A p04629 796 494..779 +6pme pdb TRK-A IN COMPLEX WITH LIGAND x-ray 3 A;B;C p04629;p04629;p04629 796;796;796 ;; 494..779;494..779;494..779 +6pnx pdb Crystal Structure of an Asymmetric Dimer of FGF Receptor 3 Kinases Trapped in A-loop Tyrosine Transphosphorylation Reaction x-ray 2.199 A;B p22607;p22607 806;806 ; 463..748;463..748 +6pp9 pdb Crystal structure of BRAF:MEK1 complex x-ray 2.59 A;B p15056;q02750 766;393 ; 449..717;63..365 +6pxn pdb Human Casein Kinase 1 delta Tau mutant (R178C) x-ray 1.551 A;B p48730;p48730 415;415 ; 5..290;5..290 +6pxo pdb Human Casein Kinase 1 delta (anion-free crystallization conditions) x-ray 2 A;B p48730;p48730 415;415 ; 5..290;5..290 +6pxp pdb Human Casein Kinase 1 delta Site 2 mutant (K171E) x-ray 2.35 A;B p48730;p48730 415;415 ; 5..290;5..290 +6pxv pdb Cryo-EM structure of full-length insulin receptor bound to 4 insulin. 3D refinement was focused on the extracellular region. em 3.2 A;C p06213;p06213 1382;1382 ; 996..1290;996..1290 +6pxw pdb Cryo-EM structure of full-length insulin receptor bound to 4 insulin. 3D refinement was focused on the top part of the receptor complex. em 3.1 A;B p06213;p06213 1382;1382 ; 996..1290;996..1290 +6pyh pdb Cryo-EM structure of full-length IGF1R-IGF1 complex. Only the extracellular region of the complex is resolved. em 4.3 A;D q60751;q60751 1373;1373 ; 971..1265;971..1265 +6pyr pdb Human PI3Kdelta in complex with Compound 2-10 ((3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one) x-ray 2.21 A o00329 1044 678..1033 +6pys pdb Human PI3Kalpha in complex with Compound 2-10 ((3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one) x-ray 2.19 A p42336 1068 699..1060 +6pyu pdb Human PI3Kdelta in complex with Compound 4-2 ((3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one) x-ray 2.54 A o00329 1044 678..1033 +6q0j pdb Structure of a MAPK pathway complex em 4.9 A;B;C;D p15056;p15056;q02750;q02750 766;766;393;393 ;;; 449..717;449..717;63..365;63..365 +6q0k pdb Structure of a MAPK pathway complex em 6.8 A;B p15056;p15056 766;766 ; 449..717;449..717 +6q0t pdb Structure of a MAPK pathway complex em 5.7 A;B;C p15056;p15056;q02750 766;766;393 ;; 449..717;449..717;63..365 +6q2a pdb Trypanosoma brucei CLK1 kinase domain in complex with a covalent aminobenzimidazole inhibitor AB1 x-ray 2.6 A;B;C;D;E;F;G;H;I;J;K;L;M;N;O;P q382u0;q382u0;q382u0;q382u0;q382u0;q382u0;q382u0;q382u0;q382u0;q382u0;q382u0;q382u0;q382u0;q382u0;q382u0;q382u0 465;465;465;465;465;465;465;465;465;465;465;465;465;465;465;465 ;;;;;;;;;;;;;;; 121..455;121..455;121..455;121..455;121..455;121..455;121..455;121..455;121..455;121..455;121..455;121..455;121..455;121..455;121..455;121..455 +6q38 pdb The Crystal structure of CK2a bound to P1-C4 x-ray 1.74 A +6q3b pdb CDK2 in complex with FragLite2 x-ray 1.11 A p24941 298 1..292 +6q3c pdb CDK2 in complex with FragLite1 x-ray 1.29 A p24941 298 1..292 +6q3f pdb CDK2 in complex with FragLite2 x-ray 1.18 A p24941 298 1..292 +6q48 pdb CDK2 in complex with FragLite7 x-ray 1.03 A p24941 298 1..292 +6q49 pdb CDK2 in complex with FragLite6 x-ray 1 A p24941 298 1..292 +6q4a pdb CDK2 in complex with FragLite14 x-ray 1.13 A p24941 298 1..292 +6q4b pdb CDK2 in complex with FragLite13 x-ray 1.12 A p24941 298 1..292 +6q4c pdb CDK2 in complex with FragLite16 x-ray 1.73 A p24941 298 1..292 +6q4d pdb CDK2 in complex with FragLite31 x-ray 1.07 A p24941 298 1..292 +6q4e pdb CDK2 in complex with FragLite33 x-ray 1.06 A p24941 298 1..292 +6q4f pdb CDK2 in complex with FragLite32 x-ray 1.21 A p24941 298 1..292 +6q4g pdb CDK2 in complex with FragLite37 x-ray 0.98 A p24941 298 1..292 +6q4h pdb CDK2 in complex with FragLite36 x-ray 1 A p24941 298 1..292 +6q4i pdb CDK2 in complex with FragLite35 x-ray 1.11 A p24941 298 1..292 +6q4j pdb CDK2 in complex with FragLite34 x-ray 1.05 A p24941 298 1..292 +6q4k pdb CDK2 in complex with FragLite38 x-ray 1.06 A p24941 298 1..292 +6q4q pdb The Crystal structure of CK2a bound to P2-C4 x-ray 1.45 A;B ; ; ; ; +6q6y pdb PI3K delta in complex with N(2chloro5phenylpyridin3yl)benzenesulfonamide x-ray 2.03 A o35904 1043 677..1032 +6q73 pdb PI3K delta in complex with N[2chloro5(3,6dihydro2Hpyran4yl)pyridin3yl]methanesulfonamide x-ray 2.21 A o35904 1043 677..1032 +6q74 pdb PI3K delta in complex with 1benzylN[5(3,6dihydro2Hpyran4yl)2methoxypyridin3yl]2methyl1Himidazole4sulfonamide x-ray 2.48 A o35904 1043 677..1032 +6q7b pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL09 x-ray 1.009 A p29317 976 605..909 +6q7c pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL11 x-ray 1.049 A p29317 976 605..909 +6q7d pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL13 x-ray 0.978 A p29317 976 605..909 +6q7e pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL14 x-ray 1.059 A p29317 976 605..909 +6q7f pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL18 x-ray 1.204 A p29317 976 605..909 +6q7g pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATHA01 x-ray 1.047 A p29317 976 605..909 +6q7k pdb ERK2 mini-fragment binding x-ray 1.84 A p28482 360 19..322 +6q7s pdb ERK2 mini-fragment binding x-ray 1.73 A p28482 360 19..322 +6q7t pdb ERK2 mini-fragment binding x-ray 1.6 A p28482 360 19..322 +6q8k pdb CLK1 with bound pyridoquinazoline x-ray 2.29 A p49759 484 150..478 +6q8p pdb Structure of CLK1 with bound N-methyl-10-nitropyrido[3,4-g]quinazolin-2-amine x-ray 3 A;B;C p49759;p49759;p49759 484;484;484 ;; 150..478;150..478;150..478 +6qa1 pdb ERK2 mini-fragment binding x-ray 1.58 A p28482 360 19..322 +6qa3 pdb ERK2 mini-fragment binding x-ray 1.57 A p28482 360 19..322 +6qa4 pdb ERK2 mini-fragment binding x-ray 1.6 A p28482 360 19..322 +6qag pdb ERK2 mini-fragment binding x-ray 2.07 A p28482 360 19..322 +6qah pdb ERK2 mini-fragment binding x-ray 1.58 A p28482 360 19..322 +6qal pdb ERK2 mini-fragment binding x-ray 1.57 A p28482 360 19..322 +6qaq pdb ERK2 mini-fragment binding x-ray 1.58 A p28482 360 19..322 +6qas pdb Crystal structure of ULK1 in complexed with PF-03814735 x-ray 1.75 A;B o75385;o75385 1050;1050 ; 16..325;16..325 +6qat pdb Crystal structure of ULK2 in complexed with hesperadin x-ray 2.77 A;B;C;D q8iyt8;q8iyt8;q8iyt8;q8iyt8 1036;1036;1036;1036 ;;; 8..344;8..344;8..344;8..344 +6qau pdb Crystal structure of ULK2 in complexed with MRT67307 x-ray 2.48 A;B;C q8iyt8;q8iyt8;q8iyt8 1036;1036;1036 ;; 8..344;8..344;8..344 +6qav pdb Crystal structure of ULK2 in complexed with MRT68921 x-ray 2.05 A;B;C;D q8iyt8;q8iyt8;q8iyt8;q8iyt8 1036;1036;1036;1036 ;;; 8..344;8..344;8..344;8..344 +6qaw pdb ERK2 mini-fragment binding x-ray 1.84 A p28482 360 19..322 +6qdz pdb P38 alpha complex with AR117045 x-ray 1.73 A q16539 360 9..349 +6qe1 pdb P38 alpha complex with AR117046 x-ray 1.85 A q16539 360 9..349 +6qf4 pdb X-Ray structure of human Serine/Threonine Kinase 17B (STK17B) aka DRAK2 in complex with ADP obtained by on-chip soaking x-ray 2.495 A o94768 372 28..321 +6qfl pdb Structure of the mitogen activated kinase kinase 7 active conformation x-ray 2.2 A o14733 419 113..384 +6qfr pdb Structure of the mitogen activated kinase kinase 7 dfg-out conformation x-ray 2.3 A o14733 419 113..384 +6qft pdb Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidin 1b x-ray 2.7 A o14733 419 113..384 +6qg4 pdb Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidine inhibitor 1h x-ray 2.3 A o14733 419 113..384 +6qg7 pdb Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidine 1k x-ray 2.1 A o14733 419 113..384 +6qho pdb Dual specificity mitogen-activated protein kinase kinase 7 in complex with pyrazolopyrimidine 1a x-ray 2.7 A o14733 419 113..384 +6qhr pdb Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidine 1m x-ray 2.52 A o14733 419 113..384 +6qj7 pdb Difluorophenyl diacylhydrazides: Potent inhibitors of Serum- and Glucocorticoid-inducible Kinase 1 (SGK1) x-ray 1.69 A p17612 351 30..339 +6qmo pdb Death-associated Protein Kinase 1 (DAPK1) catalytic and auto-regulatory domains with S289E and S308A mutations x-ray 1.87 A p53355 1430 6..291 +6qn4 pdb Death-associated Protein Kinase 1 (DAPK1) catalytic and auto-regulatory domains with S289E and S308E mutations x-ray 2.5 A p53355 1430 6..291 +6qp5 pdb Apo Human Calcium/Calmodulin-dependent kinase type 1D x-ray 1.9 A q8iu85 385 16..307 +6qs5 pdb Crystal Structure of maize CK2 in complex with tyrphostin AG99 x-ray 1.961 A p28523 332 11..323 +6qtg pdb Crystal structure of human CDK8/CYCC in complex with BI-1347 x-ray 2.7 A p49336 464 25..341 +6qtj pdb Crystal structure of human CDK8/CYCC in complex with BI 919811 x-ray 2.48 A p49336 464 25..341 +6qty pdb Non-phosphorylated human CLK1 in complex with an indole inhibitor to 1.65 Ang x-ray 1.65 A p49759 484 150..478 +6qu2 pdb Crystal structure of DYRK1A complexed with FC162 inhibitor x-ray 2.9 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +6qx9 pdb Structure of a human fully-assembled precatalytic spliceosome (pre-B complex). em 3.28 K q13523 1007 674..1005 +6qxk pdb Human PIM1 bound to OX0999 x-ray 2.1 B +6qy7 pdb Human CSNK2A1 bound to ERB-041 x-ray 2.1 A;B p68400;p68400 391;391 ; 5..328;5..328 +6qy8 pdb Human CSNK2A2 bound to ERB-041 x-ray 1.7 A;B;C;D p19784;p19784;p19784;p19784 350;350;350;350 ;;; 13..330;13..330;13..330;13..330 +6qy9 pdb Human CSNK2A2 bound to a Pyrrolo[2,3-d]pyrimidinyl inhibitor x-ray 1.5 A p19784 350 13..330 +6qyx pdb p38(alpha) MAP kinase with the activation loop of ERK2 x-ray 1.66 A d2ciu1 146 1..146 +6r3d pdb Crystal structure of di-phosphorylated human CLK1 in complex with 4-(6,7-dichloro-1H-indol-3-yl)pyrimidin-2-amine x-ray 1.85 A p49759 484 150..478 +6r3s pdb CRYSTAL STRUCTURE OF CDK8-CycC IN COMPLEX WITH COMPOUND 1 x-ray 2.19 A p49336 464 25..341 +6r49 pdb Aurora-A in complex with shape-diverse fragment 39 x-ray 2.209 A o14965 403 120..386 +6r4a pdb Aurora-A in complex with shape-diverse fragment 55 x-ray 1.937 A o14965 403 120..386 +6r4b pdb Aurora-A in complex with shape-diverse fragment 56 x-ray 2.15 A o14965 403 120..386 +6r4c pdb Aurora-A in complex with shape-diverse fragment 57 x-ray 2.04 A o14965 403 120..386 +6r4d pdb Aurora-A in complex with shape-diverse fragment 58 x-ray 2.009 A o14965 403 120..386 +6r5f pdb Crystal structure of RIP1 kinase in complex with DHP77 x-ray 3.25 A;B;C;D q13546;q13546;q13546;q13546 671;671;671;671 ;;; 6..286;6..286;6..286;6..286 +6r5k pdb Cryo-EM structure of a poly(A) RNP bound to the Pan2-Pan3 deadenylase em 4.8 N;O p36102;p36102 679;679 ; 309..551;309..551 +6r6e pdb Crystal structure of di-phosphorylated human CLK1 in complex with 5-(6,7-dichloro-1-methyl-1H-indol-3-yl)pyrimidin-4-amine x-ray 2.25 A p49759 484 150..478 +6r6x pdb Crystal structure of di-phosphorylated human CLK1 in complex with 5-(1-methyl-1H-indol-3-yl)pyrimidin-4-amine x-ray 2.05 A p49759 484 150..478 +6r8j pdb Crystal structure of di-phosphorylated human CLK1 in complex with 4-(1-methyl-1H-indol-3-yl)pyrimidin-2-amine x-ray 1.75 A p49759 484 150..478 +6ra5 pdb Human tnik in complex with compound 9 x-ray 2.9 A;B q9uke5;q9uke5 1360;1360 ; 24..290;24..290 +6ra7 pdb Human tnik in complex with compound 9 x-ray 1.2 A q9uke5 1360 24..290 +6raa pdb CLK1 Kinase domain with bound imidazopyridin inhibitor TP003 x-ray 2.1 A p49759 484 150..478 +6rb1 pdb Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 1 x-ray 1.5 A p68400 391 5..328 +6rbd pdb State 1 of yeast Tsr1-TAP Rps20-Deltaloop pre-40S particles em 3.47 l p40160 425 95..281 +6rcb pdb Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 14 x-ray 2.05 A p68400 391 5..328 +6rcg pdb Crystal structure of Casein kinase 1 delta (CK1 delta) complexed with SR3029 inhibitor x-ray 1.4 A p48730 415 5..290 +6rch pdb Crystal structure of Casein kinase I isoform delta (CK1 delta) complexed with SR4133 inhibitor x-ray 1.45 A;B p48730;p48730 415;415 ; 5..290;5..290 +6rcm pdb Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 3 x-ray 1.7 A p68400 391 5..328 +6rct pdb Crystal structure of CLK3 in complex with T3-CLK x-ray 2.32 A;B p49761;p49761 490;490 ; 145..479;145..479 +6rfe pdb Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 4 x-ray 1.54 A p68400 391 5..328 +6rff pdb Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 7 x-ray 1.8 A p68400 391 5..328 +6rfi pdb IRAK4 IN COMPLEX WITH inhibitor x-ray 2.31 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +6rfj pdb IRAK4 IN COMPLEX WITH inhibitor x-ray 2.61 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +6rfo pdb ERK2 MAP kinase with the activation loop of p38alpha x-ray 1.7 A p63086 358 17..320 +6rfp pdb ERK2 MAP kinase with mutations at Helix-G x-ray 1.74 A p63086 358 17..320 +6rij pdb CDK2/cyclin A2 in complex with open-ring 5-nitrosopyrimidine inhibitor LC436 x-ray 2.2 A;C p24941;p24941 298;298 ; 1..292;1..292 +6rln pdb Crystal structure of RIP1 kinase in complex with GSK3145095 x-ray 2.87 A;B q13546;q13546 671;671 ; 6..286;6..286 +6rn8 pdb RIP2 Kinase Catalytic Domain complex with 2(4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl)oxy)ethyl phosphate x-ray 2.69 A;B o43353;o43353 540;540 ; 11..297;11..297 +6rna pdb RIP2 Kinase Catalytic Domain complex with 2({4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl}oxy)ethan1ol x-ray 2.62 A;B o43353;o43353 540;540 ; 11..297;11..297 +6rq4 pdb Inhibitor of ERK2 x-ray 1.96 A p28482 360 19..322 +6rsb pdb Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class x-ray 1.8 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +6rsc pdb Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class x-ray 1.85 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +6rsd pdb Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class x-ray 1.76 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +6rse pdb Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class x-ray 1.8 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +6rsh pdb Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class x-ray 1.71 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +6rsr pdb TBK1 in complex with compound 2 x-ray 3.15 A q9uhd2 729 9..297 +6rst pdb TBK1 in complex with inhibitor compound 24 x-ray 3.29 A q9uhd2 729 9..297 +6rsu pdb TBK1 in complex with Inhibitor compound 35 x-ray 2.75 A q9uhd2 729 9..297 +6ru6 pdb Crystal structure of Casein Kinase I delta (CK1d) in complex with monophosphorylated p63 PAD1P peptide x-ray 2.05 A;B p48730;p48730 415;415 ; 5..290;5..290 +6ru7 pdb Crystal structure of Casein Kinase I delta (CK1d) in complex with double phosphorylated p63 PAD2P peptide x-ray 2.08 A;B p48730;p48730 415;415 ; 5..290;5..290 +6ru8 pdb Crystal structure of Casein Kinase I delta (CK1d) in complex with triple phosphorylated p63 PAD3P peptide x-ray 1.92 A;B;C;D p48730;p48730;p48730;p48730 415;415;415;415 ;;; 5..290;5..290;5..290;5..290 +6ruu pdb Pseudokinase domain of human IRAK3 x-ray 2.95 A;B;C q9y616;q9y616;q9y616 596;596;596 ;; 151..452;151..452;151..452 +6s11 pdb Crystal Structure of DYRK1A with small molecule inhibitor x-ray 2.445 A;B q13627;q13627 763;763 ; 147..489;147..489 +6s14 pdb Crystal Structure of DYRK1A with small molecule inhibitor x-ray 1.05 A q13627 763 147..489 +6s17 pdb Crystal Structure of DYRK1A with small molecule inhibitor x-ray 1.1 A q13627 763 147..489 +6s1b pdb Crystal Structure of DYRK1A with small molecule inhibitor x-ray 1.3 A q13627 763 147..489 +6s1f pdb Structure of the kinase domain of human RIPK2 in complex with the inhibitor CSLP3 x-ray 3.11 A;B;C;D o43353;o43353;o43353;o43353 540;540;540;540 ;;; 11..297;11..297;11..297;11..297 +6s1h pdb Crystal Structure of DYRK1A with small molecule inhibitor x-ray 1.05 A q13627 763 147..489 +6s1i pdb Crystal Structure of DYRK1A with small molecule inhibitor x-ray 2.38 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +6s1j pdb Crystal Structure of DYRK1A with small molecule inhibitor x-ray 1.408 A q13627 763 147..489 +6s73 pdb Crystal structure of Nek7 SRS mutant bound to compound 51 x-ray 3.5 A;B;C;D q8tdx7;q8tdx7;q8tdx7;q8tdx7 302;302;302;302 ;;; 18..290;18..290;18..290;18..290 +6s75 pdb Crystal structure of Nek7 bound to compound 51 x-ray 3.3 A;B;C;D q8tdx7;q8tdx7;q8tdx7;q8tdx7 302;302;302;302 ;;; 18..290;18..290;18..290;18..290 +6s76 pdb Crystal structure of human Nek7 x-ray 3.38 A;B;C;D q8tdx7;q8tdx7;q8tdx7;q8tdx7 302;302;302;302 ;;; 18..290;18..290;18..290;18..290 +6s89 pdb Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19g x-ray 2.701 A p00533 1210 708..1003 +6s8a pdb Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19h x-ray 2.6 A p00533 1210 708..1003 +6s8f pdb Structure of nucleotide-bound Tel1/ATM em 4 F;H p38110;p38110 2787;2787 ; 2362..2710;2362..2710 +6s90 pdb BTK in complex with an inhibitor x-ray 1.82 A;B q06187;q06187 659;659 ; 382..648;382..648 +6s9b pdb EGFR-KINASE IN COMPLEX WITH COMPOUND 1 x-ray 3.25 A p00533 1210 708..1003 +6s9c pdb EGFR-KINASE IN COMPLEX WITH COMPOUND 5 x-ray 2.73 A p00533 1210 708..1003 +6s9d pdb EGFR-KINASE IN COMPLEX WITH COMPOUND 6 x-ray 2.67 A p00533 1210 708..1003 +6s9w pdb Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 16a x-ray 2.3 A p31749 480 145..459 +6s9x pdb Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 15c x-ray 2.6 A p31749 480 145..459 +6sb0 pdb cryo-EM structure of mTORC1 bound to PRAS40-fused active RagA/C GTPases em 5.5 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +6sb2 pdb cryo-EM structure of mTORC1 bound to active RagA/C GTPases em 6.2 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +6sd9 pdb Crystal structure of wild-type cMET bound by foretinib x-ray 2.35 A p08581 1390 1079..1341 +6sdc pdb Crystal structure of D1228V cMET bound by foretinib x-ray 1.67 A p08581 1390 1079..1341 +6sdd pdb Crystal structure of D1228V cMET bound by BMS-777607 x-ray 1.93 A p08581 1390 1079..1341 +6sde pdb Crystal structure of wild-type cMET bound by savolitinib x-ray 2.49 A p08581 1390 1079..1341 +6seq pdb Lemur tyrosine kinase 3 (LMTK3) x-ray 2.1 A q96q04 1460 128..426 +6sfi pdb Crystal structure of p38 alpha in complex with compound 75 (MCP33) x-ray 1.6 A q16539 360 9..349 +6sfj pdb Crystal structure of p38 alpha in complex with compound 77 (MCP41) x-ray 1.95 A q16539 360 9..349 +6sfk pdb Crystal structure of p38 alpha in complex with compound 81 (MCP42) x-ray 1.8 A q16539 360 9..349 +6sfo pdb MAPK14 with bound inhibitor SR-318 x-ray 1.75 A q16539 360 9..349 +6sg4 pdb Structure of CDK2/cyclin A M246Q, S247EN x-ray 2.43 A;C p24941;p24941 298;298 ; 1..292;1..292 +6sgd pdb Nek2 kinase covalently bound to 2-arylamino-6-ethynylpurine inhibitor 24 x-ray 2 A p51955 445 5..280 +6sgh pdb Nek2 kinase covalently bound to 2-arylamino-6-ethynylpurine inhibitor 66 x-ray 3 A p51955 445 5..280 +6sgi pdb Nek2 kinase bound to inhibitor 96 x-ray 2.3 A p51955 445 5..280 +6sgk pdb Nek2 kinase bound to inhibitor 102 x-ray 2 A p51955 445 5..280 +6sk9 pdb Nek2 bound to purine compound 51 x-ray 2 A p51955 445 5..280 +6sky pdb FAT and kinase domain of CtTel1 em 2.8 A;B g0s4s9;g0s4s9 2925;2925 ; 2551..2847;2551..2847 +6skz pdb Structure of the closed conformation of CtTel1 em 3.4 A g0s4s9 2925 2551..2847 +6sl0 pdb Complete CtTel1 dimer with C2 symmetry em 3.7 A;B g0s4s9;g0s4s9 2925;2925 ; 2551..2847;2551..2847 +6sl1 pdb Structure of the open conformation of CtTel1 em 3.6 A g0s4s9 2925 2551..2847 +6slg pdb HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364. x-ray 1.33 A +6sm8 pdb Human jak1 kinase domain in complex with inhibitor x-ray 1.85 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +6smb pdb Human jak1 kinase domain in complex with inhibitor x-ray 2.04 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +6snn pdb Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with benzoic acid x-ray 1.817 A p25321 351 29..339 +6snx pdb Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with benzamide x-ray 1.4 A p25321 351 29..339 +6so1 pdb Fragment N13569a in complex with MAP kinase p38-alpha x-ray 1.66 A p47811 360 9..349 +6so2 pdb Fragment N13460a in complex with MAP kinase p38-alpha x-ray 1.6 A p47811 360 9..349 +6so4 pdb Fragment RZ132 in complex with MAP kinase p38-alpha x-ray 1.51 A p47811 360 9..349 +6sod pdb Fragment N14056a in complex with MAP kinase p38-alpha x-ray 1.87 A p47811 360 9..349 +6soi pdb Fragment N13788a in complex with MAP kinase p38-alpha x-ray 1.55 A p47811 360 9..349 +6sot pdb Fragment N11290a in complex with MAP kinase p38-alpha x-ray 1.54 A p47811 360 9..349 +6sou pdb Fragment N13565a in complex with MAP kinase p38-alpha x-ray 1.5 A p47811 360 9..349 +6sov pdb Fragments KCL_615 and KCL_802 in complex with MAP kinase p38-alpha x-ray 1.31 A p47811 360 9..349 +6sox pdb Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-carbamoylbenzoic acid x-ray 1.38 A p25321 351 29..339 +6sp9 pdb Fragment KCL802 in complex with MAP kinase p38-alpha x-ray 1.22 A p47811 360 9..349 +6spl pdb Fragment KCL615 in complex with MAP kinase p38-alpha x-ray 1.38 A p47811 360 9..349 +6spm pdb Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzoic acid x-ray 1.37 A p25321 351 29..339 +6sps pdb Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzamide x-ray 1.65 A p25321 351 29..339 +6spu pdb Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 3-aminobenzoic acid x-ray 1.39 A p25321 351 29..339 +6spw pdb Structure of protein kinase CK2 catalytic subunit with the CK2beta-competitive bisubstrate inhibitor ARC3140 x-ray 1.599 A +6spx pdb Structure of protein kinase CK2 catalytic subunit in complex with the CK2beta-competitive bisubstrate inhibitor ARC1502 x-ray 1.994 A +6spy pdb Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 6-(morpholin-4-yl)pyridine-3-carboxamide x-ray 1.6 A p25321 351 29..339 +6sq1 pdb Crystal structure of cAMP-dependent Protein Kinase A (CHO PKA) in complex with Aminofasudil x-ray 1.49 A p25321 351 29..339 +6srh pdb Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2117 x-ray 1.25 A;B q04771;q04771 509;509 ; 186..496;186..496 +6ssb pdb syk in complex with compound 30 x-ray 2.08 A p43405 635 375..627 +6sui pdb AMICOUMACIN KINASE AMIN x-ray 1.6 A a8far5 335 13..305 +6sul pdb Amicoumacin kinase AmiN in complex with AMP-PNP, Mg2+ and Ami x-ray 1.35 A;B;C;D a8far5;a8far5;a8far5;a8far5 335;335;335;335 ;;; 13..305;13..305;13..305;13..305 +6sum pdb Amicoumacin kinase hAmiN in complex with AMP-PNP, MG2+ and Ami x-ray 1.35 A;B ; ; ; ; +6sun pdb Amicoumacin kinase hAmiN in complex with AMP-PNP, Ca2+ and Ami x-ray 1.35 A +6sv5 pdb Amicoumacin kinase AmiN in complex with ATP x-ray 2 A a8far5 335 13..305 +6syt pdb Structure of the SMG1-SMG8-SMG9 complex em 3.45 A q96q15 3661 2070..2430 +6sze pdb RIP2 Kinase Catalytic Domain complex with 5-Amino-1-Phenylpyrazole-4-Carboxamide. x-ray 2.94 A;B o43353;o43353 540;540 ; 11..297;11..297 +6szj pdb RIP2 Kinase Catalytic Domain complex with 5amino1tertbutyl3(3methoxyphenyl)1H pyrazole4carboxamide. x-ray 2.53 A;B o43353;o43353 540;540 ; 11..297;11..297 +6szm pdb Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2009 x-ray 1.42 A;B q04771;q04771 509;509 ; 186..496;186..496 +6t28 pdb Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 19 (CS640) x-ray 1.55 AAA q8iu85 385 16..307 +6t29 pdb Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 18 (CS587) x-ray 1.484 AAA q8iu85 385 16..307 +6t2w pdb Crystal structure of the CSF1R kinase domain with a dihydropurinone inhibitor (compound 4) x-ray 1.7 A p07333 972 551..909 +6t3b pdb Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 4) x-ray 3.01 A p48736 1102 728..1089 +6t3c pdb Crystal structure of PI3Kgamma in complex with DNA-PK inhibitor AZD7648 x-ray 2.62 A p48736 1102 728..1089 +6t41 pdb CDK8/Cyclin C in complex with N-(4-chlorobenzyl)isoquinolin-4-amine x-ray 2.45 A p49336 464 25..341 +6t6a pdb Crystal structure of DYRK1A complexed with KuFal319 (compound 11) x-ray 2.8 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +6t6d pdb Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149 x-ray 2.56 A;B;C;D q04771;q04771;q04771;q04771 509;509;509;509 ;;; 186..496;186..496;186..496;186..496 +6t6f pdb Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 8 (CS275) x-ray 1.97 A;B q8iu85;q8iu85 385;385 ; 16..307;16..307 +6t8n pdb Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K3007 x-ray 1.77 A;B q04771;q04771 509;509 ; 186..496;186..496 +6t8x pdb Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide x-ray 2.81 A;B;C;D;E;F p49137;p49137;p49137;p49137;p49137;p49137 400;400;400;400;400;400 ;;;;; 59..369;59..369;59..369;59..369;59..369;59..369 +6t9i pdb cryo-EM structure of transcription coactivator SAGA em 3.9 T +6t9j pdb SAGA Tra1 module em 3.4 T p38811 3744 3307..3703 +6tb4 pdb Structure of SAGA bound to TBP em 3.8 L +6tbm pdb Structure of SAGA bound to TBP, including Spt8 and DUB em 20 L +6tca pdb Phosphorylated p38 and MAPKAPK2 complex with inhibitor x-ray 3.7 A;B;C;D;E;F;G;H p49137;q16539;p49137;q16539;p49137;q16539;p49137;q16539 400;360;400;360;400;360;400;360 ;;;;;;; 59..369;9..349;59..369;9..349;59..369;9..349;59..369;9..349 +6tcu pdb Glycogen synthase kinase-3 beta (GSK3b) in complex with ligand 1 x-ray 2.14 A p49841 420 55..377 +6td3 pdb Structure of DDB1 bound to CR8-engaged CDK12-cyclinK x-ray 3.46 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +6te2 pdb Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the 2-aminothiazole-type inhibitor 17 x-ray 0.922 A p19784 350 13..330 +6tei pdb Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) in complex with the 2-aminothiazole-type inhibitor 17 x-ray 1.756 A;B p68400;p68400 391;391 ; 5..328;5..328 +6tew pdb Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the 2-aminothiazole-type inhibitor 27 x-ray 1.082 A p19784 350 13..330 +6tfp pdb BTK in complex with LOU064, a potent and highly selective covalent inhibitor x-ray 2 A;B;C;D;E q06187;q06187;q06187;q06187;q06187 659;659;659;659;659 ;;;; 382..648;382..648;382..648;382..648;382..648 +6tfu pdb Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 14d x-ray 2 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +6tfv pdb Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18b x-ray 1.5 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +6tfw pdb Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18d x-ray 2 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +6tfy pdb Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18c x-ray 1.7 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +6tfz pdb Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 19 x-ray 1.8 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +6tg0 pdb Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21a x-ray 1.5 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +6tg1 pdb Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21b x-ray 1.6 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +6tgu pdb Crystal structure of human protein kinase CK2alpha'(CSNK2A2 gene product) in complex with the 2-aminothiazole-type inhibitor Cl-OH-3 x-ray 0.833 A p19784 350 13..330 +6thw pdb IRAK4 in complex with inhibitor x-ray 2.44 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +6thx pdb IRAK4 in complex with inhibitor x-ray 1.99 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +6thz pdb IRAK4 IN COMPLEX WITH inhibitor x-ray 2.38 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +6ti8 pdb IRAK4 IN COMPLEX WITH inhibitor x-ray 2.32 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +6tia pdb IRAK4 IN COMPLEX WITH inhibitor x-ray 2.52 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +6tlj pdb Cryo-EM structure of the Anaphase-promoting complex/Cyclosome, in complex with the Mitotic checkpoint complex (APC/C-MCC) at 3.8 angstrom resolution em 3.8 S o60566 1050 791..984 +6tll pdb HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,5,6,7-TETRABROMOBENZOTRIAZOLE (tBBT) x-ray 1.88 A p68400 391 5..328 +6tlo pdb HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,5,6-TRIBROMOBENZOTRIAZOLE x-ray 1.69 A p68400 391 5..328 +6tlp pdb HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE x-ray 1.93 A p68400 391 5..328 +6tlr pdb HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,7-DIBROMOBENZOTRIAZOLE x-ray 1.64 A p68400 391 5..328 +6tls pdb HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,6-DIBROMOBENZOTRIAZOLE x-ray 1.46 A p68400 391 5..328 +6tlu pdb HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,5-DIBROMOBENZOTRIAZOLE x-ray 1.81 AAA p68400 391 5..328 +6tlv pdb HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5-BROMOBENZOTRIAZOLE x-ray 1.67 A p68400 391 5..328 +6tlw pdb HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4-BROMOBENZOTRIAZOLE x-ray 1.73 A p68400 391 5..328 +6tm5 pdb Cryo-EM structure of the Anaphase-promoting complex/Cyclosome, in complex with the Nek2A substrate at 3.9 angstrom resolution em 3.9 Q;S ; ; ; ; +6tn8 pdb Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound BI-9564 x-ray 1.63 A q04771 509 186..496 +6tn9 pdb X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 16 x-ray 2.6 A p33981 857 516..792 +6tnb pdb X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41 x-ray 2.65 A p33981 857 516..792 +6tnc pdb X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 46 x-ray 2.3 A p33981 857 516..792 +6tnd pdb X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 79 x-ray 2.58 A p33981 857 516..792 +6tnr pdb PI3K delta in complex with N[5(7{2[4(2hydroxypropan2yl)piperidin1 yl]ethoxy}1,3dihydro2benzofuran5yl)2 methoxypyridin3yl]methanesulfonamide x-ray 1.9 A o35904 1043 677..1032 +6tns pdb PI3K delta in complex with 2methoxyN[2methoxy5(7{[(2R)4(oxetan3 yl)morpholin2yl]methoxy}1,3dihydro2 benzofuran5yl)pyridin3yl]ethane1 sulfonamide x-ray 2.4 A o35904 1043 677..1032 +6tpa pdb CDK8/CyclinC in complex with drug ETP-50775 x-ray 2.8 A p49336 464 25..341 +6tpd pdb Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity x-ray 1.99 A o60674 1132 522..814,842..1119 +6tpe pdb Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity x-ray 2.87 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +6tpf pdb Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity x-ray 2.31 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +6tsz pdb The ULK4 Pseudokinase Domain Bound To ATPgammaS x-ray 1.9 U q96c45 1275 2..282 +6tu9 pdb The ROR1 Pseudokinase Domain Bound To Ponatinib x-ray 1.94 A;B q01973;q01973 937;937 ; 467..757;467..757 +6tua pdb The RYK Pseudokinase Domain x-ray 2.38 A p34925 607 312..596 +6tw2 pdb Re-refined crystal structure of di-phosphorylated human CLK1 in complex with a novel substituted indole inhibitor x-ray 1.8 E p49759 484 150..478 +6ty3 pdb FAK structure from single particle analysis of 2D crystals em 6.32 A;B q00944;q00944 1053;1053 ; 409..698;409..698 +6ty4 pdb FAK structure with AMP-PNP from single particle analysis of 2D crystals em 5.96 A;B q00944;q00944 1053;1053 ; 409..698;409..698 +6u0k pdb TTBK2 kinase domain in complex with Compound 1 x-ray 1.744 A;B q6iq55;q6iq55 1244;1244 ; 17..298;17..298 +6u2g pdb BRAF-MEK complex with AMP-PCP bound to BRAF x-ray 2.886 A;B q02750;p15056 393;766 ; 63..365;449..717 +6u2h pdb BRAF dimer bound to 14-3-3 x-ray 2.5 C;D p15056;p15056 766;766 ; 449..717;449..717 +6u5l pdb Structure of human ULK4 in complex with an inhibitor x-ray 1.75 A q96c45 1275 2..282 +6u69 pdb Crystal structure of Yck2 from Candida albicans, apoenzyme x-ray 2.61 A a0a1d8pkb4 495 43..327 +6u6a pdb Crystal structure of Yck2 from Candida albicans in complex with kinase inhibitor GW461484A x-ray 2.45 A a0a1d8pkb4 495 43..327 +6u7c pdb Human GRK2 in complex with Gbetagamma subunits and CCG258747 x-ray 2.44 A p25098 689 187..532 +6uan pdb B-Raf:14-3-3 complex em 3.9 B;C p15056;p15056 766;766 ; 449..717;449..717 +6ubw pdb MET Tyrosine Kinase Inhibition Enhances the Antitumor Efficacy of an HGF Antibody x-ray 2 A p08581 1390 1079..1341 +6uip pdb DYRK1A Kinase Domain in Complex with a 6-azaindole Derivative, GNF2133. x-ray 3.7 A;B;C q13627;q13627;q13627 763;763;763 ;; 147..489;147..489;147..489 +6ul8 pdb RIP2 kinase catalytic domain complex with (5S,6S,8R)-2-(benzo[d]thiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide x-ray 2.68 A;B o43353;o43353 540;540 ; 11..297;11..297 +6umw pdb Crystal structure of hEphB1 bound with chlortetracycline x-ray 1.982 A p54762 984 614..915 +6una pdb Crystal structure of inactive p38gamma x-ray 2.554 A;B p53778;p53778 367;367 ; 18..351;18..351 +6urc pdb Crystal structure of IRE1a in complex with compound 18 x-ray 2.2 A;B o75460;o75460 977;977 ; 571..851;571..851 +6uuo pdb Crystal structure of BRAF kinase domain bound to the PROTAC P4B x-ray 3.288 A;B p15056;p15056 766;766 ; 449..717;449..717 +6uwy pdb DYRK1A bound to a harmine derivative x-ray 2.95 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +6uya pdb Crystal structure of Compound 19 bound to IRAK4 x-ray 1.74 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +6v2u pdb Crystal structure of the insect cell-expressed WT-BRAF kinase in complex with Dabrafenib x-ray 3.78 A;B p15056;p15056 766;766 ; 449..717;449..717 +6v2w pdb Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP x-ray 3.12 A;B p15056;q02750 766;393 ; 449..717;63..365 +6v34 pdb Crystal structure of BRAF V600E oncogenic mutant in complex with TAK-580 x-ray 3.15 A;B p15056;p15056 766;766 ; 449..717;449..717 +6v5n pdb EGFR(T790M/V948R) in complex with LN2084 x-ray 2.4 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +6v5p pdb EGFR(T790M/V948R) in complex with LN2725 x-ray 2.3 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +6v66 pdb EGFR(T790M/V948R) in complex with LN2899 x-ray 1.79 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +6v6a pdb Inhibitory scaffolding of the ancient MAPK, ERK7 x-ray 2.1 A;C q2qdg8;q2qdg8 683;683 ; 7..315;7..315 +6v6k pdb EGFR(T790M/V948R) in complex with LN2057 x-ray 2.2 A;B;C;D;E;F;G;H p00533;p00533;p00533;p00533;p00533;p00533;p00533;p00533 1210;1210;1210;1210;1210;1210;1210;1210 ;;;;;;; 708..1003;708..1003;708..1003;708..1003;708..1003;708..1003;708..1003;708..1003 +6v6l pdb Co-structure of human glycogen synthase kinase beta with 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one x-ray 2.19 A p49841 420 55..377 +6v6o pdb EGFR(T790M/V948R) in complex with LN2380 x-ray 2.1 A;B;C;D;E;F;G;H p00533;p00533;p00533;p00533;p00533;p00533;p00533;p00533 1210;1210;1210;1210;1210;1210;1210;1210 ;;;;;;; 708..1003;708..1003;708..1003;708..1003;708..1003;708..1003;708..1003;708..1003 +6v6q pdb Crystal Structure of Monophosphorylated FGF Receptor 2 isoform IIIb with PTR657 x-ray 2.46 A;B;C;D p21802;p21802;p21802;p21802 821;821;821;821 ;;; 471..757;471..757;471..757;471..757 +6v9c pdb Crystal structure of FGFR4 kinase domain in complex with covalent inhibitor x-ray 1.9 A p22455 802 458..743 +6vbz pdb Crystal structure of the rat MLKL pseudokinase domain x-ray 2.192 A;B d3zkp6;d3zkp6 462;462 ; 198..448;198..448 +6vc0 pdb Crystal structure of the horse MLKL pseudokinase domain x-ray 2.746 A;B;C f6s337;f6s337;f6s337 543;543;543 ;; 275..533;275..533;275..533 +6vg3 pdb Structure of unliganded, inactive PTK7 kinase domain x-ray 1.95 A;B;C q13308;q13308;q13308 1070;1070;1070 ;; 778..1059;778..1059;778..1059 +6vgl pdb JAK2 JH1 in complex with ruxolitinib x-ray 1.9 A;B;C;D o60674;o60674;o60674;o60674 1132;1132;1132;1132 ;;; 522..814,842..1119;522..814,842..1119;522..814,842..1119;522..814,842..1119 +6vh4 pdb Wild type EGFR in complex with LN2380 x-ray 2.8 A p00533 1210 708..1003 +6vhg pdb Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrazolo[1,5-a]pyrimidine inhibitor x-ray 2.303 A p07949 1114 699..1005 +6vhn pdb Wild type EGFR in complex with LN2057 x-ray 2.4 A p00533 1210 708..1003 +6vhp pdb Wild type EGFR in complex with LN2899 x-ray 3.6 A p00533 1210 708..1003 +6vn8 pdb JAK2 JH1 in complex with baricitinib x-ray 1.9 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +6vnb pdb JAK2 JH1 in complex with BL2-084 x-ray 2.19 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +6vnc pdb JAK2 JH1 in complex with BL2-096 x-ray 2.3 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +6vne pdb JAK2 JH1 in complex with Fedratinib x-ray 2.32 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +6vnf pdb JAK2 JH1 in complex with MA9-086 x-ray 2.06 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +6vng pdb JAK2 JH1 in complex with PN2-118 x-ray 2.5 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +6vnh pdb JAK2 JH1 in complex with PN2-123 x-ray 2.4 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +6vni pdb JAK2 JH1 in complex with PN3-115 x-ray 2.1 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +6vnj pdb JAK2 JH1 in complex with PN4-014 x-ray 1.9 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +6vnk pdb JAK2 JH1 in complex with PN4-073 x-ray 2 A;B;C;D o60674;o60674;o60674;o60674 1132;1132;1132;1132 ;;; 522..814,842..1119;522..814,842..1119;522..814,842..1119;522..814,842..1119 +6vnl pdb JAK2 JH1 in complex with SG3-179 x-ray 2.4 A;B;C;D o60674;o60674;o60674;o60674 1132;1132;1132;1132 ;;; 522..814,842..1119;522..814,842..1119;522..814,842..1119;522..814,842..1119 +6vnm pdb JAK2 JH1 in complex with SY5-103 x-ray 2.2 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +6vno pdb Cryo-EM structure of the C-terminal half of the Parkinson's Disease-linked protein Leucine Rich Repeat Kinase 2 (LRRK2) em 3.5 A q5s007 2527 1884..2132 +6vns pdb Crystal structure of TYK2 kinase with compound 13 x-ray 2.09 A p29597 1187 576..879,887..1166 +6vnv pdb Crystal structure of TYK2 kinase with compound 14 x-ray 2.15 A p29597 1187 576..879,887..1166 +6vnx pdb Crystal structure of TYK2 kinase with compound 19 x-ray 2.18 A p29597 1187 576..879,887..1166 +6vny pdb Crystal structure of TYK2 kinase with compound 10 x-ray 2.3 A p29597 1187 576..879,887..1166 +6vov pdb Crystal structure of Syk in complex with GS-9876 x-ray 1.95 A;B p43405;p43405 635;635 ; 375..627;375..627 +6vp6 pdb Cryo-EM structure of the C-terminal half of the Parkinson's Disease-linked protein Leucine Rich Repeat Kinase 2 (LRRK2) em 3.47 A;B;C q5s007;q5s007;q5s007 2527;2527;2527 ;; 1884..2132;1884..2132;1884..2132 +6vp7 pdb Cryo-EM structure of the C-terminal half of the Parkinson's Disease-linked protein Leucine Rich Repeat Kinase 2 (LRRK2) em 3.5 A q5s007 2527 1884..2132 +6vp8 pdb Cryo-EM structure of the C-terminal half of the Parkinson's Disease-linked protein Leucine Rich Repeat Kinase 2 (LRRK2) em 3.5 A;B q5s007;q5s007 2527;2527 ; 1884..2132;1884..2132 +6vpg pdb TPX2 residues 7-20 fused to Aurora A residues 116-389 in complex with AMP-PNP x-ray 2.64 A o14965 403 120..386 +6vph pdb TPX2 residues 7-20 fused to Aurora A residues 116-389 modified with cacodylate and in complex with AMP-PNP x-ray 2.14 A o14965 403 120..386 +6vpi pdb TPX2 residues 7-20 fused to Aurora A residues 116-389 C247V + D256N + C319V triple mutant disulfide homodimer in complex with AMP-PNP x-ray 2 A q9ulw0 747 +6vpj pdb TPX2 residues 7-20 fused to Aurora A residues 116-389 C247V + C319V double mutant dephosphorylated, and in complex with AMP-PNP x-ray 2.1 A q9ulw0 747 +6vpl pdb TPX2 residues 7-20 fused to Aurora A residues 116-389 with C290 disulfide bonded to compound 7-80, and in complex with AMP-PNP x-ray 1.86 A;B q9ulw0;q9ulw0 747;747 ; ; +6vpm pdb TPX2 residues 7-20 fused to Aurora A residues 116-389 with C290 disulfide bonded to compound 8-34, and in complex with AMP-PNP x-ray 1.58 A;B o14965;o14965 403;403 ; 120..386;120..386 +6vql pdb CRYSTAL STRUCTURE OF INTERLEUKIN-1 RECEPTOR-ASSOCIATED KINASE 4 (IRAK4-WT) COMPLEX WITH A NICOTINAMIDE INHIBITOR x-ray 2.069 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +6vqm pdb Crystal Structure Analysis of human ACK1 x-ray 2.87 A;B q07912;q07912 1038;1038 ; 120..398;120..398 +6vre pdb Structure of ASK1 bound to BIO-1772961 x-ray 2.29 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +6vrf pdb ADP bound TTBK2 kinase domain x-ray 1.5 A;B q6iq55;q6iq55 1244;1244 ; 17..298;17..298 +6vru pdb PIM-inhibitor complex 1 x-ray 2.07 A p11309 313 36..296 +6vrv pdb Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model x-ray 1.74 A p11309 313 36..296 +6vs3 pdb JAK2 JH1 in complex with BL2-057 x-ray 2 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +6vsn pdb JAK2 JH1 in complex with BL2-110 x-ray 2.5 A;B;C;D o60674;o60674;o60674;o60674 1132;1132;1132;1132 ;;; 522..814,842..1119;522..814,842..1119;522..814,842..1119;522..814,842..1119 +6vvc pdb Legionella pneumophila Lpg2603 kinase x-ray 2.1 A q5zsb6 434 +6vvd pdb Legionella pneumophila Lpg2603 kinase bound to IP6 x-ray 2.65 A;B;C q5zsb6;q5zsb6;q5zsb6 434;434;434 ;; ;; +6vve pdb Legionella pneumophila Lpg2603 kinase bound to IP6, Mn2+, and ADP x-ray 1.85 A q5zsb6 434 +6vvg pdb Structure of the Cydia pomonella Granulovirus kinase, PK-1 x-ray 2.01 A;B a0a097p1p8;a0a097p1p8 279;279 ; 13..277;13..277 +6vxq pdb Bruton's tyrosine kinase in complex with compound 5 x-ray 1.4 A q06187 659 382..648 +6vxr pdb Structure of Maternal embryonic leucine zipper kinase bound to LDSM276 x-ray 2.1 A q14680 651 8..308 +6vxu pdb Structure of Human Vaccinia-related Kinase 1 (VRK1) bound to ACH471 x-ray 2 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +6vzh pdb Structure of Human Vaccinia-related Kinase 1 (VRK1) Bound to LDSM311 x-ray 2.55 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +6vzk pdb Crystal structure of human CaMKII-alpha (CAMK2A)kinase domain x-ray 2.55 A q9uqm7 478 9..272 +6w06 pdb Bruton's tyrosine kinase in complex with compound 6 x-ray 1.55 A q06187 659 382..648 +6w07 pdb Bruton's tyrosine kinase in complex with compound 1 x-ray 1.51 A q06187 659 382..648 +6w39 pdb Structure of unphosphorylated IRE1 in complex with G-1749 x-ray 1.736 A;B o75460;o75460 977;977 ; 571..851;571..851 +6w3a pdb Structure of unphosphorylated IRE1 in complex with G-7658 x-ray 2.606 A;B o75460;o75460 977;977 ; 571..851;571..851 +6w3b pdb Structure of apo unphosphorylated IRE1 x-ray 2.57 A o75460 977 571..851 +6w3c pdb Structure of phosphorylated apo IRE1 x-ray 2.3 A;B;C;D o75460;o75460;o75460;o75460 977;977;977;977 ;;; 571..851;571..851;571..851;571..851 +6w3e pdb Structure of phosphorylated IRE1 in complex with G-0701 x-ray 2.737 A;B o75460;o75460 977;977 ; 571..851;571..851 +6w3k pdb Structure of unphosphorylated human IRE1 bound to G-9807 x-ray 2.08 A o75460 977 571..851 +6w4o pdb CaMKII alpha-30 Cryo-EM reconstruction em 4.8 A;B;C;D;E;F;G;I;J;K;L;M;O q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7 478;478;478;478;478;478;478;478;478;478;478;478;478 ;;;;;;;;;;;; 9..272;9..272;9..272;9..272;9..272;9..272;9..272;9..272;9..272;9..272;9..272;9..272;9..272 +6w4p pdb CaMKII alpha-30 Cryo-EM reconstruction - Class B em 6.6 A;B;C;D;E;F;G;H;I;J;K;L;M q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7;q9uqm7 478;478;478;478;478;478;478;478;478;478;478;478;478 ;;;;;;;;;;;; 9..272;9..272;9..272;9..272;9..272;9..272;9..272;9..272;9..272;9..272;9..272;9..272;9..272 +6w7o pdb Ternary complex structure - BTK cIAP compound 17 x-ray 2.17 A;B q06187;q06187 659;659 ; 382..648;382..648 +6w8i pdb Ternary complex structure - BTK cIAP compound 15 x-ray 3.8 A;B;C q06187;q06187;q06187 659;659;659 ;; 382..648;382..648;382..648 +6w8l pdb Crystal structure of JAK1 kinase with compound 10 x-ray 2.11 A p23458 1154 565..850,873..1146 +6w9e pdb Crystal Structure of Human CDK9/cyclinT1 in complex with MC180295 x-ray 3.1 A p50750 372 12..321 +6wa2 pdb Crystal structure of EGFR(T790M/V948R) in complex with LN3753 x-ray 2.4 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +6wak pdb A crystal structure of EGFR(T790M/V948R) in complex with LN3754 x-ray 2.4 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +6whp pdb Structure of Choline kinase from Cryptococcus neoformans var. grubii serotype A x-ray 2.25 A j9vwy8 519 102..515 +6wiw pdb c-Src Bound to ATP-Competitive Inhibitor I14 x-ray 2.3 A;B p00523;p00523 533;533 ; 256..526;256..526 +6wjf pdb PKA RIIbeta holoenzyme with DnaJB1-PKAc fusion in fibrolamellar hepatoceullar carcinoma em 7.5 A;B p17612;p25685 351;340 ; 30..339; +6wjg pdb PKA RIIbeta holoenzyme with DnaJB1-PKAc fusion in fibrolamellar hepatoceullar carcinoma em 6.2 A;B p17612;p25685 351;340 ; 30..339; +6wlx pdb PAK4 kinase domain in complex with beta-catenin Ser675 substrate peptide x-ray 2.2 A o96013 591 323..578 +6wly pdb PAK4 kinase domain in complex with LIMK1 Thr508 substrate peptide x-ray 1.9 A o96013 591 323..578 +6wpp pdb HUMAN NIK IN COMPLEX WITH LIGAND COMPOUND X x-ray 2.55 A;B q99558;q99558 947;947 ; 405..654;405..654 +6wqx pdb Human PRPK-TPRKB complex x-ray 2.53 C;D q96s44;q96s44 253;253 ; 36..225;36..225 +6wtn pdb Human JAK2 JH1 domain in complex with Ruxolitinib x-ray 1.83 A o60674 1132 522..814,842..1119 +6wto pdb Human JAK2 JH1 domain in complex with Baricitinib x-ray 1.74 A o60674 1132 522..814,842..1119 +6wtp pdb Human JAK2 JH1 domain in complex with PROTAC-intermediate linker handle 3 x-ray 2.5 A o60674 1132 522..814,842..1119 +6wtq pdb Human JAK2 JH1 domain in complex with PROTAC-intermediate linker handle 4 x-ray 1.79968 A o60674 1132 522..814,842..1119 +6wxj pdb CSF1R signaling is a regulator of pathogenesis in progressive MS x-ray 2.62 A p07333 972 551..909 +6wxn pdb EGFR(T790M/V948R) in complex with LN3844 x-ray 1.76 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +6x3n pdb Co-structure of BTK kinase domain with L-005085737 inhibitor x-ray 1.95 A q06187 659 382..648 +6x3o pdb Co-structure of BTK kinase domain with L-005191930 inhibitor x-ray 1.9 A;B q06187;q06187 659;659 ; 382..648;382..648 +6x3p pdb Co-structure of BTK kinase domain with L-005298385 inhibitor x-ray 1.34 A q06187 659 382..648 +6x5g pdb Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and LRRC7 inhibitory domain x-ray 1.85 A q9uqm7 478 9..272 +6x5q pdb Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluA1 x-ray 2.14 A q9uqm7 478 9..272 +6x8e pdb Crystal structure of JAK2 with Compound 11 x-ray 1.75 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +6x8f pdb Crystal structure of TYK2 with Compound 11 x-ray 2.15 A;C p29597;p29597 1187;1187 ; 576..879,887..1166;576..879,887..1166 +6x8g pdb Crystal structure of TYK2 with Compound 22 x-ray 2.21 A p29597 1187 576..879,887..1166 +6xag pdb Apo BRAF dimer bound to 14-3-3 x-ray 3.3 C;D p15056;p15056 766;766 ; 449..717;449..717 +6xbz pdb Structure of the human CDK-activating kinase em 2.8 J p50613 346 8..299 +6xd3 pdb Structure of the human CAK in complex with THZ1 em 3.3 J p50613 346 8..299 +6xdb pdb Crystal structure of IRE1a in complex with G-6904 x-ray 2.45 A o75460 977 571..851 +6xdd pdb Crystal structure of IRE1 in complex with G-3053 x-ray 2.4 A;B o75460;o75460 977;977 ; 571..851;571..851 +6xdf pdb Crystal structure of IRE1a in complex with G-4100 x-ray 2.54 A;B o75460;o75460 977;977 ; 571..851;571..851 +6xe4 pdb BTK Fluorocyclopropyl amide inhibitor, Compound 25 x-ray 1.6 A q06187 659 382..648 +6xfp pdb Crystal Structure of BRAF kinase domain bound to Belvarafenib x-ray 2 A p15056 766 449..717 +6xi8 pdb Yeast TFIIK (Kin28/Ccl1/Tfb3) Complex em 3.64 A p06242 306 6..297 +6xih pdb Structure-guided optimization of a novel class of ASK1 inhibitors with increased sp3 character and an exquisite selectivity profile x-ray 2.65 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +6xjk pdb JAK2 JH2 in complex with JAK067 x-ray 2.02351 A o60674 1132 522..814,842..1119 +6xka pdb TPX2 residues 7-20 fused to Aurora A residues 116-389 dephosphorylated, and CoAlated on C290 x-ray 2.65 A o14965 403 120..386 +6xl4 pdb EGFR(T790M/V948R) in complex with AZD9291 and DDC4002 x-ray 2.06 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +6xlo pdb Crystal structure of bRaf in complex with inhibitor x-ray 2.493 A;B p15056;p15056 766;766 ; 449..717;449..717 +6xr4 pdb Integrative in situ structure of Parkinsons disease-linked human LRRK2 em 14 A;B q5s007;q5s007 2527;2527 ; 1884..2132;1884..2132 +6xr6 pdb Abl 1b isoform active state nmr A p00519 1130 231..498 +6xr7 pdb Abl isoform 1b inactive1 state nmr A p00519 1130 231..498 +6xrg pdb Abl 1b isoform inactive2 state nmr A p00519 1130 231..498 +6xrl pdb Crystal structure of human PI3K-gamma in complex with inhibitor IPI-549 x-ray 2.99 A p48736 1102 728..1089 +6xrm pdb Crystal structure of human PI3K-gamma in complex with Compound 4 x-ray 2.88 A p48736 1102 728..1089 +6xrn pdb Crystal structure of human PI3K-gamma in complex with Compound 17 x-ray 2.96 A p48736 1102 728..1089 +6xv9 pdb Crystal structure of the kinase domain of human c-KIT in complex with a type-II inhibitor x-ray 3.38 A;B p10721;p10721 976;976 ; 564..923;564..923 +6xva pdb Crystal structure of the kinase domain of human c-KIT in complex with a type-II inhibitor bearing an acrylamide x-ray 2.3 A;B p10721;p10721 976;976 ; 564..923;564..923 +6xvb pdb Crystal structure of the kinase domain of human c-KIT with a cyclic imidate inhibitor covalently bound to Cys788 x-ray 2.15 A;B p10721;p10721 976;976 ; 564..923;564..923 +6xvj pdb Crystal structure of the KDR (VEGFR2) kinase domain in complex with a type-II inhibitor x-ray 1.78 A p35968 1356 815..1160 +6xvk pdb Crystal structure of the KDR (VEGFR2) kinase domain in complex with a type-II inhibitor bearing an acrylamide x-ray 1.99 A p35968 1356 815..1160 +6xx6 pdb Arabidopsis thaliana Casein Kinase 2 (CK2) alpha-1 crystal form I x-ray 1.8492 A q08467 409 81..399 +6xx7 pdb Arabidopsis thaliana Casein Kinase 2 (CK2) alpha-1 crystal in complex with ANP x-ray 2.4 A q08467 409 81..399 +6xx8 pdb Arabidopsis thaliana Casein Kinase 2 (CK2) alpha-1 crystal form II x-ray 1.8 A;B q08467;q08467 409;409 ; 81..399;81..399 +6xx9 pdb Arabidopsis thaliana Casein Kinase 2 (CK2) alpha-1 crystal form III x-ray 1.84 A q08467 409 81..399 +6y05 pdb Crystal structure of the cAMP-dependent protein kinase A cocrystallized with adenine and PKI (5-24) x-ray 1.7 A p25321 351 29..339 +6y0a pdb CRYSTAL STRUCTURE OF CDK8-CycC IN COMPLEX WITH BI00690300 x-ray 2.19 A p49336 464 25..341 +6y0b pdb Crystal structure of the cAMP-dependent protein kinase A cocrystallized with quinazolin-4-amine and PKI (5-24) x-ray 1.71 A p25321 351 29..339 +6y23 pdb DDR1 kinase autoinhibited by its juxtamembrane region x-ray 2.58 A;B;C q08345;q08345;q08345 913;913;913 ;; 603..904;603..904;603..904 +6y2o pdb Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1,7-Naphthyridin-8-amine and PKI (5-24) x-ray 2.01 A p25321 351 29..339 +6y2u pdb Crystal structure of the cAMP-dependent protein kinase A cocrystallized with aminofasudil and PKI (5-24) x-ray 1.93 A p25321 351 29..339 +6y4t pdb Crystal structure of p38 in complex with SR63. x-ray 1.98 A p47811 360 9..349 +6y4u pdb Crystal structure of p38 in complex with SR65 x-ray 1.86 A p47811 360 9..349 +6y4v pdb Crystal structure of p38 in complex with SR68 x-ray 1.75 A p47811 360 9..349 +6y4w pdb Crystal structure of p38 in complex with SR69 x-ray 1.86 A p47811 360 9..349 +6y4x pdb Crystal structure of p38 in complex with SR72 x-ray 1.6 A p47811 360 9..349 +6y6f pdb Crystal structure of STK17B (DRAK2) in complex with PKIS43 x-ray 1.98 A o94768 372 28..321 +6y6h pdb Crystal structure of STK17b (DRAK2) in complex with UNC-AP-194 probe x-ray 1.95 A o94768 372 28..321 +6y6v pdb p38a bound with MCP-81 x-ray 2.1 A p47811 360 9..349 +6y7c pdb Early cytoplasmic yeast pre-40S particle (purified with Tsr1 as bait) em 3.8 l p40160 425 95..281 +6y7w pdb Fragment KCL_1337 in complex with MAP kinase p38-alpha x-ray 1.39 A p47811 360 9..349 +6y7x pdb Fragment KCL_771 in complex with MAP kinase p38-alpha x-ray 1.45 A p47811 360 9..349 +6y7y pdb Fragments KCL_771 and KCL_802 in complex with MAP kinase p38-alpha x-ray 1.51 A p47811 360 9..349 +6y7z pdb Fragment KCL_914 in complex with MAP kinase p38-alpha x-ray 1.35 A p47811 360 9..349 +6y80 pdb Fragment KCL_916 in complex with MAP kinase p38-alpha x-ray 1.24 A p47811 360 9..349 +6y81 pdb Fragment KCL_1088 in complex with MAP kinase p38-alpha x-ray 1.54 A p47811 360 9..349 +6y82 pdb Fragment KCL_804 in complex with MAP kinase p38-alpha x-ray 1.44 A p47811 360 9..349 +6y85 pdb Fragment KCL_1410 in complex with MAP kinase p38-alpha x-ray 1.58 A p47811 360 9..349 +6y89 pdb Crystal structure of the cAMP-dependent protein kinase A cocrystallized with Methyl 5-isoquinolinecarboxylate and PKI (5-24) x-ray 1.56 A p25321 351 29..339 +6y8c pdb Crystal structure of the cAMP-dependent protein kinase A cocrystallized with ATP and PKI (5-24) x-ray 1.76 A p25321 351 29..339 +6y8h pdb Novel p38-alpha crystal lattice with highly exposed p38/TAB1 non-canonical PPI surface. x-ray 1.37 A p47811 360 9..349 +6y9r pdb Crystal structure of GSK-3b in complex with the 1H-indazole-3-carboxamide inhibitor 2 x-ray 2.08 A p49841 420 55..377 +6y9s pdb Crystal structure of GSK-3b in complex with the imidazo[1,5-a]pyridine-3-carboxamide inhibitor 16 x-ray 2.03 A;B p49841;p49841 420;420 ; 55..377;55..377 +6ya6 pdb Minimal construct of Cdc7-Dbf4 bound to XL413 x-ray 1.44 A o00311 574 46..572 +6ya7 pdb Cdc7-Dbf4 bound to an Mcm2-S40 derived bivalent substrate x-ray 1.67 A o00311 574 46..572 +6ya8 pdb Cdc7-Dbf4 bound to ADP-BeF3 x-ray 1.79 A o00311 574 46..572 +6yat pdb Crystal structure of STK4 (MST1) in complex with compound 6 x-ray 2.58 A;B q13043;q13043 487;487 ; 27..285;27..285 +6ycu pdb Fragment KCL_K777 in complex with MAP kinase p38-alpha x-ray 1.35 A p47811 360 9..349 +6ycw pdb Fragment KCL_K767 in complex with MAP kinase p38-alpha x-ray 1.34 A p47811 360 9..349 +6yf8 pdb DYRK1A with PST001 x-ray 3.198 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +6yfz pdb Crystal structure of MKK7 (MAP2K7), apo form x-ray 1.9 A o14733 419 113..384 +6yg0 pdb Crystal structure of S287D,T291D MKK7 (MAP2K7), apo form x-ray 2 A o14733 419 113..384 +6yg1 pdb Crystal structure of MKK7 (MAP2K7) in an active state, allosterically triggered by the N-terminal helix x-ray 2.22 A;B;C o14733;o14733;o14733 419;419;419 ;; 113..384;113..384;113..384 +6yg2 pdb Crystal structure of MKK7 (MAP2K7) in complex with ibrutnib, with covalent and allosteric binding modes x-ray 2 A o14733 419 113..384 +6yg3 pdb Crystal structure of MKK7 (MAP2K7) covalently bound with CPT1-70-1 x-ray 2.05 A o14733 419 113..384 +6yg4 pdb Crystal structure of MKK7 (MAP2K7) in complex with K00007 x-ray 2.3 A o14733 419 113..384 +6yg5 pdb Crystal structure of MKK7 (MAP2K7) in complex with ASC69 x-ray 2.4 A o14733 419 113..384 +6yg6 pdb Crystal structure of MKK7 (MAP2K7) covalently bound with type-II inhibitor TL10-105 x-ray 2.15 A;B o14733;o14733 419;419 ; 113..384;113..384 +6yg7 pdb Crystal structure of MKK7 (MAP2K7) covalently bound with type-II inhibitor SB1-G-23 x-ray 2.2 A;B o14733;o14733 419;419 ; 113..384;113..384 +6ygn pdb Titin kinase and its flanking domains x-ray 2.4 A;B q8wz42;q8wz42 34350;34350 ; 32174..32462;32174..32462 +6yi8 pdb HUMAN FGFR4 KINASE DOMAIN (447-753) IN COMPLEX WITH ROBLITINIB x-ray 2.13 A;B p22455;p22455 802;802 ; 458..743;458..743 +6yid pdb Crystal structure of ULK2 in complex with SBI-0206965 x-ray 2.7 A;B;C;D q8iyt8;q8iyt8;q8iyt8;q8iyt8 1036;1036;1036;1036 ;;; 8..344;8..344;8..344;8..344 +6yjc pdb Crystal structure of p38alpha in complex with SR154 x-ray 1.74101 A p47811 360 9..349 +6yk7 pdb Crystal structure of p38 in complex with SR43 x-ray 1.9 A p47811 360 9..349 +6ykd pdb Human Pim-1 kinase in complex with an inhibitor identified by virtual screening x-ray 1.86 A p11309 313 36..296 +6ykg pdb Structure-based exploration of selectivity for ATM inhibitors in Huntingtons disease x-ray 3.12 AAA q8neb9 887 538..883 +6yky pdb Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors x-ray 2.52 A;B;C;D q16659;q16659;q16659;q16659 721;721;721;721 ;;; 12..323;12..323;12..323;12..323 +6yl1 pdb Cdk2(F80C) with Covalent Adduct TK37 at F80C x-ray 1.66 A p24941 298 1..292 +6yl6 pdb Cdk2(F80C) x-ray 1.7 A p24941 298 1..292 +6ylc pdb Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors x-ray 2.43 A;B;C;D q16659;q16659;q16659;q16659 721;721;721;721 ;;; 12..323;12..323;12..323;12..323 +6ylk pdb Cdk2(F80C) with Covalent Adduct TK22 at F80C x-ray 1.65 A p24941 298 1..292 +6yll pdb Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors x-ray 2.89 A;B q16659;q16659 721;721 ; 12..323;12..323 +6yna pdb Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77, soaked) x-ray 1.47 A p25321 351 29..339 +6ynb pdb Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with short-chain Fasudil-derivative N-(2-aminoethyl)isoquinoline-5-sulfonamide (soaked) x-ray 1.72 A p25321 351 29..339 +6ync pdb Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (soaked) x-ray 1.4 A p25321 351 29..339 +6ynr pdb Crystal structure of the cAMP-dependent protein kinase A in complex with 1,7-Naphthyridin-8-amine (soaked) and PKI (5-24) x-ray 1.9 A p25321 351 29..339 +6ynt pdb Crystal structure of the cAMP-dependent protein kinase A in complex with aminofasudil and PKI (5-24) x-ray 1.52 A p25321 351 29..339 +6yoj pdb FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 6-[4-(3-Methanesulfonyl-benzylamino)-5-trifluoromethyl-pyrimidin-2-ylamino]-3,4-dihydro-1H-quinolin-2-one x-ray 1.361 A q05397 1052 409..693 +6yot pdb Crystal structure of the cAMP-dependent protein kinase A cocrystallized with N,N-dimethylisoquinoline-5-sulfonamide and PKI (5-24) x-ray 1.96 A p25321 351 29..339 +6you pdb Crystal structure of the cAMP-dependent protein kinase A in complex with Pyrido[3,2-d]pyrimidin-4-amine (soaked) x-ray 1.73 A p25321 351 29..339 +6ypg pdb Crystal Structure of CK2alpha with Compound 2 bound to second crystal form x-ray 1.51 A p68400 391 5..328 +6yph pdb Crystal Structure of CK2alpha with Compound 2 bound x-ray 1.67 A;B p68400;p68400 391;391 ; 5..328;5..328 +6ypj pdb Crystal Structure of CK2alpha with Compound 1 bound x-ray 1.64 A p68400 391 5..328 +6ypk pdb Crystal Structure of CK2alpha with GTP bound x-ray 1.79 A p68400 391 5..328 +6ypn pdb Crystal Structure of CK2alpha with 2 molecules of ADP bound x-ray 1.58 B p68400 391 5..328 +6ypp pdb Crystal structure of the cAMP-dependent protein kinase A cocrystallized with PKI (5-24). Soaking of aminofasudil and displacing it with the fragment isoquinoline. x-ray 1.75 A p25321 351 29..339 +6yps pdb Crystal structure of the cAMP-dependent protein kinase A in complex with 4-hydroxybenzamidine x-ray 1.35 A p25321 351 29..339 +6yq1 pdb FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-methanesulfonamide x-ray 1.784 A;B;C;D q05397;q05397;q05397;q05397 1052;1052;1052;1052 ;;; 409..693;409..693;409..693;409..693 +6yqi pdb Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide (soaked) x-ray 1.42 A p25321 351 29..339 +6yqj pdb Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium (soaked) x-ray 1.58 A p25321 351 29..339 +6yqk pdb Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative (soaked) x-ray 1.67 A p25321 351 29..339 +6yr9 pdb FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide x-ray 1.925 A;B;C;D q05397;q05397;q05397;q05397 1052;1052;1052;1052 ;;; 409..693;409..693;409..693;409..693 +6yt6 pdb FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-methanesulfonamide x-ray 1.537 A;B q05397;q05397 1052;1052 ; 409..693;409..693 +6yta pdb CLK1 bound with imidazopyridazine (Cpd 1) x-ray 2.3 A p49759 484 150..478 +6ytd pdb CLK1 V324A mutant bound with benzothiazole Tg003 (Cpd 2) x-ray 2 A p49759 484 150..478 +6yte pdb CLK1 bound with benzothiazole Tg003 (Cpd 2) x-ray 2.3 C p49759 484 150..478 +6ytg pdb CLK1 bound with beta-carboline KH-CARB13 (Cpd 3) x-ray 1.95 A p49759 484 150..478 +6yti pdb CLK1 bound with ETH1610 (Cpd 17) x-ray 2.4 A p49759 484 150..478 +6ytw pdb CLK3 bound with benzothiazole Tg003 (Cpd 2) x-ray 2 A;B p49761;p49761 490;490 ; 145..479;145..479 +6yty pdb CLK3 A319V mutant bound with benzothiazole Tg003 (Cpd 2) x-ray 1.76 A p49761 490 145..479 +6yu1 pdb CLK3 bound with beta-carboline KH-CARB13 (Cpd 3) x-ray 1.9 a;c p49761;p49761 490;490 ; 145..479;145..479 +6yul pdb CK2 alpha bound to Macrocycle x-ray 2.4 AAA;GGG p68400;p68400 391;391 ; 5..328;5..328 +6yum pdb CK2 alpha bound to unclosed Macrocycle x-ray 2.75 AAA;GGG p68400;p68400 391;391 ; 5..328;5..328 +6yvs pdb FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 5-{4-[(Pyridin-3-ylmethyl)-amino]-5-trifluoromethyl-pyrimidin-2-ylamino}-1,3-dihydro-indol-2-one x-ray 1.81 A;B;C;D q05397;q05397;q05397;q05397 1052;1052;1052;1052 ;;; 409..693;409..693;409..693;409..693 +6yvy pdb FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide x-ray 1.918 A;B;C;D q05397;q05397;q05397;q05397 1052;1052;1052;1052 ;;; 409..693;409..693;409..693;409..693 +6yxs pdb Crystal structure of the apo form of choline kinase from Plasmodium falciparum x-ray 2 A q8im71 440 64..429 +6yxt pdb Crystal structure of the ADP-bound form of choline kinase from Plasmodium falciparum x-ray 2.2 A q8im71 440 64..429 +6yxv pdb FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-{3-[(2-phenylamino-5-trifluoromethyl-pyrimidin-4-ylamino)-methyl]-pyridin-2-yl}-methanesulfonamide x-ray 2.298 A;B;C;D q05397;q05397;q05397;q05397 1052;1052;1052;1052 ;;; 409..693;409..693;409..693;409..693 +6yz4 pdb Crystal structure of MKK7 (MAP2K7) with ibrutinib bound at allosteric site x-ray 1.7 A o14733 419 113..384 +6yzh pdb Crystal structure of P8C9 bound to CK2alpha x-ray 1.19 A +6z08 pdb Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-Nitrophenol x-ray 1.49 A p25321 351 29..339 +6z19 pdb Crystal structure of P8C9 bound to CK2alpha x-ray 1.47 B +6z1c pdb Crystal structure of Arabidopsis thaliana CK2-alpha-1 in complex with TTP-22 x-ray 1.75 A q08467 409 81..399 +6z1q pdb MAP3K14 (NIK) in complex with DesF-3R/4076 x-ray 2.42 AAA;BBB q99558;q99558 947;947 ; 405..654;405..654 +6z1t pdb MAP3K14 (NIK) in complex with 4S/3694 x-ray 2.31 AAA;BBB q99558;q99558 947;947 ; 405..654;405..654 +6z2v pdb CLK3 A319V mutant bound with beta-carboline KH-CARB13 (Cpd 3) x-ray 2.6 A p49761 490 145..479 +6z2w pdb Mec1-Ddc2 (F2244L mutant) in complex with Mg AMP-PNP em 2.82 E;F p38111;p38111 2368;2368 ; 2040..2367;2040..2367 +6z2x pdb Mec1-Ddc2 (F2244L mutant) in complex with Mg AMP-PNP (State II) em 3.2 E;F p38111;p38111 2368;2368 ; 2040..2367;2040..2367 +6z36 pdb Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118 x-ray 1.37 A;B q04771;q04771 509;509 ; 186..496;186..496 +6z3a pdb Mec1-Ddc2 (wild-type) in complex with AMP-PNP em 3.8 E;F p38111;p38111 2368;2368 ; 2040..2367;2040..2367 +6z3r pdb Structure of SMG1-8-9 kinase complex bound to UPF1-LSQ em 2.97 A q96q15 3661 2070..2430 +6z3u pdb Structure of the CAK complex form Chaetomium thermophilum x-ray 2.6 B;E g0sfc6;g0sfc6 437;437 ; 89..388;89..388 +6z44 pdb Crystal structure of the cAMP-dependent protein kinase A in complex with phenol x-ray 1.38 A p25321 351 29..339 +6z45 pdb CDK9-Cyclin-T1 complex bound by compound 24 x-ray 3.37 A p50750 372 12..321 +6z4b pdb Crystal Structure of EGFR-T790M/V948R in Complex with Osimertinib and EAI045 x-ray 2.5 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +6z4d pdb Crystal Structure of EGFR-T790M/V948R in Complex with Mavelertinib and EAI001 x-ray 2 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +6z4x pdb Structure of the CAK complex form Chaetomium thermophilum bound to ATP-gamma-S x-ray 2.98 B;E g0sfc6;g0sfc6 437;437 ; 89..388;89..388 +6z4y pdb Crystal structure of Aurora A (STK6) in complex with macrocycle ODS2003208 x-ray 2.25 A o14965 403 120..386 +6z4z pdb Crystal structure of CLK1 in complex with macrocycle ODS2004070 x-ray 2.07 A;B;C p49759;p49759;p49759 484;484;484 ;; 150..478;150..478;150..478 +6z50 pdb Crystal structure of CLK1 in complex with macrocycle ODS2003208 x-ray 1.6 A p49759 484 150..478 +6z51 pdb Crystal structure of CLK3 in complex with macrocycle ODS2002941 x-ray 1.92 A p49761 490 145..479 +6z52 pdb Crystal structure of CLK3 in complex with macrocycle ODS2003136 x-ray 2.12 A;B p49761;p49761 490;490 ; 145..479;145..479 +6z53 pdb Crystal structure of CLK3 in complex with macrocycle ODS2003128 x-ray 1.65 A p49761 490 145..479 +6z54 pdb Crystal structure of CLK3 in complex with macrocycle ODS2003178 x-ray 1.73 A p49761 490 145..479 +6z55 pdb Crystal structure of CLK3 in complex with macrocycle ODS2004070 x-ray 1.7 A;B p49761;p49761 490;490 ; 145..479;145..479 +6z56 pdb Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003208 x-ray 1.9 A q8tf76 798 474..698 +6z57 pdb Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004078 x-ray 1.5 A q8tf76 798 474..698 +6z58 pdb Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003791 x-ray 1.8 A q8tf76 798 474..698 +6z59 pdb Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003816 x-ray 2 A q8tf76 798 474..698 +6z5a pdb Crystal structure of haspin (GSG2) in complex with macrocycle ODS2002941 x-ray 1.55 A q8tf76 798 474..698 +6z5b pdb Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003128 x-ray 1.9 A q8tf76 798 474..698 +6z5c pdb Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004070 x-ray 1.75 A q8tf76 798 474..698 +6z5d pdb Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004082 x-ray 1.75 A q8tf76 798 474..698 +6z5e pdb Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004093 x-ray 1.5 A q8tf76 798 474..698 +6z83 pdb CK2 alpha bound to chemical probe SGC-CK2-1 x-ray 2.171 AAA;BBB p68400;p68400 391;391 ; 5..328;5..328 +6z84 pdb CK2 alpha bound to chemical probe SGC-CK2-1 derivative x-ray 2.5 AAA;BBB p68400;p68400 391;391 ; 5..328;5..328 +6zaa pdb PI3K Delta in complex with methoxy(methylsulfamoyl)pyridinylN(methylpiperidinyl)dihydrobenzoxazinecarboxamide x-ray 2.52 A o35904 1043 677..1032 +6zac pdb PI3K Delta in complex with [(dimethylamino)methyldihydrobenzoxazin2methoxypyridinyl]methanesulfonamide x-ray 2.15 A o35904 1043 677..1032 +6zad pdb PI3K Delta in complex with methoxymethyloxathiatetraazatetracyclodocosahexaenedione x-ray 2.24 A o35904 1043 677..1032 +6zc0 pdb SYK Kinase domain in complex with azabenzimidazole inhibitor 2b x-ray 1.97 A p43405 635 375..627 +6zcp pdb SYK Kinase domain in complex with azabenzimidazole inhibitor 2b x-ray 2.2 A p43405 635 375..627 +6zcq pdb SYK Kinase domain in complex with diamine inhibitor 5 x-ray 2.32 A p43405 635 375..627 +6zcr pdb SYK Kinase domain in complex with azabenzimidazole inhibitor 7 x-ray 1.73 A p43405 635 375..627 +6zcs pdb SYK Kinase domain in complex with azabenzimidazole inhibitor 3 x-ray 1.47 A p43405 635 375..627 +6zcu pdb syk in complex with 57262_SYKB-AZ13344324-2 x-ray 1.73 A p43405 635 375..627 +6zcx pdb SYK Kinase domain in complex with azabenzimidazole inhibitor 18 x-ray 1.66 A p43405 635 375..627 +6zcy pdb SYK Kinase domain in complex with diamine inhibitor 16 x-ray 1.81 A p43405 635 375..627 +6zfp pdb Cryo-EM structure of DNA-PKcs (State 2) em 3.24 A p78527 4128 3657..4049 +6zgc pdb Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Saracatinib (AZD0530) x-ray 2.67 A;B;C;D q04771;q04771;q04771;q04771 509;509;509;509 ;;; 186..496;186..496;186..496;186..496 +6zh2 pdb Cryo-EM structure of DNA-PKcs (State 1) em 3.92 A p78527 4128 3657..4049 +6zh4 pdb Cryo-EM structure of DNA-PKcs (State 3) em 3.62 A p78527 4128 3657..4049 +6zh6 pdb Cryo-EM structure of DNA-PKcs:Ku80ct194 em 3.93 A p78527 4128 3657..4049 +6zh8 pdb Cryo-EM structure of DNA-PKcs:DNA em 4.14 A p78527 4128 3657..4049 +6zha pdb Cryo-EM structure of DNA-PK monomer em 3.91 A p78527 4128 3657..4049 +6zhe pdb Cryo-EM structure of DNA-PK dimer em 7.24 A;F p78527;p78527 4128;4128 ; 3657..4049;3657..4049 +6ziw pdb The IRAK3 Pseudokinase Domain Bound To ATPgammaS x-ray 2.18 I q9y616 596 151..452 +6zjf pdb Crystal structure of STK17B (DRAK2) in complex with AP-229 x-ray 1.75 A o94768 372 28..321 +6zln pdb CLK1 bound with GW807982X (Cpd 8) x-ray 1.7 A p49759 484 150..478 +6zn0 pdb Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with isonicotinamidine x-ray 1.59 A p25321 351 29..339 +6zqs pdb Crystal structure of double-phosphorylated p38alpha with ATF2(83-102) x-ray 1.95 A q16539 360 9..349 +6zr5 pdb Crystal structure of JNK1 in complex with ATF2(19-58) x-ray 2.699 A;B p45983;p45983 427;427 ; 12..357;12..357 +6zv6 pdb Human RIO1(kd)-StHA late pre-40S particle, structural state B (post 18S rRNA cleavage) em 2.9 h q9brs2 568 181..368 +6zwm pdb cryo-EM structure of human mTOR complex 2, overall refinement em 3.2 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +6zwo pdb cryo-EM structure of human mTOR complex 2, focused on one half em 3 B p42345 2549 2095..2451 +6zwp pdb p38a bound with SR348 x-ray 1.9 A q16539 360 9..349 +6zwr pdb p38a bound with SR92 x-ray 1.9 A p47811 360 9..349 +6zxd pdb Cryo-EM structure of a late human pre-40S ribosomal subunit - State F1 em 3.2 z q9brs2 568 181..368 +6zxe pdb Cryo-EM structure of a late human pre-40S ribosomal subunit - State F2 em 3 z q9brs2 568 181..368 +6zxf pdb Cryo-EM structure of a late human pre-40S ribosomal subunit - State G em 3.7 z q9brs2 568 181..368 +6zxg pdb Cryo-EM structure of a late human pre-40S ribosomal subunit - State H1 em 2.6 z q9brs2 568 181..368 +6zxh pdb Cryo-EM structure of a late human pre-40S ribosomal subunit - State H2 em 2.7 z q9brs2 568 181..368 +7a04 pdb Structure of human CKa1 in complex with compound b x-ray 2.15 A;B p35790;p35790 457;457 ; 82..455;82..455 +7a06 pdb Structure of human CKa1 in complex with compound o x-ray 1.8 A p35790 457 82..455 +7a1b pdb Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the ATP-competitive inhibitor 5,6-dibromo-1H-triazolo[4,5-b]pyridine x-ray 1.287 A p19784 350 13..330 +7a1z pdb Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the ATP-competitive inhibitor 6-bromo-5-chloro-1H-triazolo[4,5-b]pyridine x-ray 1.024 A p19784 350 13..330 +7a21 pdb Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2158 x-ray 2.14 A;B q04771;q04771 509;509 ; 186..496;186..496 +7a22 pdb Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the ATP-competitive inhibitor 5,6,7-tribromo-1H-triazolo[4,5-b]pyridine x-ray 1.01 A p19784 350 13..330 +7a2a pdb Crystal Structure of EGFR-T790M/V948R in Complex with Spebrutinib and EAI001 x-ray 1.9 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +7a2h pdb Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the ATP-competitive inhibitor 5,6,7-tribromo-1H-imidazo[4,5-b]pyridine x-ray 1.01 A p19784 350 13..330 +7a49 pdb Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) in complex with the ATP-competitive inhibitor 6-bromo-5-chloro-1H-triazolo[4,5-b]pyridine x-ray 2.03 A;B p68400;p68400 391;391 ; 5..328;5..328 +7a4b pdb Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) in complex with the ATP-competitive inhibitor 5,6-dibromo-1H-triazolo[4,5-b]pyridine x-ray 2.06 A;B p68400;p68400 391;391 ; 5..328;5..328 +7a4c pdb Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) in complex with the ATP-competitive inhibitor 5,6,7-tribromo-1H-triazolo[4,5-b]pyridine x-ray 2.502 A;B p68400;p68400 391;391 ; 5..328;5..328 +7a4o pdb Structure of DYRK1A in complex with AMPNP x-ray 1.9 A;B q13627;q13627 763;763 ; 147..489;147..489 +7a4q pdb The Crystal structure of RO4613269 bound to CK2alpha x-ray 1.42 A p68400 391 5..328 +7a4r pdb Structure of DYRK1A in complex with compound 1 x-ray 1.8 A;B q13627;q13627 763;763 ; 147..489;147..489 +7a4s pdb Structure of DYRK1A in complex with compound 2 x-ray 3.1 A q13627 763 147..489 +7a4w pdb Structure of DYRK1A in complex with compound 3 x-ray 2.7 A;B q13627;q13627 763;763 ; 147..489;147..489 +7a4z pdb Structure of DYRK1A in complex with compound 4 x-ray 1.9 A q13627 763 147..489 +7a51 pdb Structure of DYRK1A in complex with compound 5 x-ray 1.9 A q13627 763 147..489 +7a52 pdb Structure of DYRK1A in complex with compound 6 x-ray 2.1 A;B q13627;q13627 763;763 ; 147..489;147..489 +7a53 pdb Structure of DYRK1A in complex with compound 7 x-ray 2.2 A;B q13627;q13627 763;763 ; 147..489;147..489 +7a55 pdb Structure of DYRK1A in complex with compound 8 x-ray 2.2 A;B q13627;q13627 763;763 ; 147..489;147..489 +7a5b pdb Structure of DYRK1A in complex with complex 10 x-ray 2.6 A;B q13627;q13627 763;763 ; 147..489;147..489 +7a5d pdb Structure of DYRK1A in complex with compound 16 x-ray 1.8 A q13627 763 147..489 +7a5l pdb tructure of DYRK1A in complex with compound 24 x-ray 2.1 A q13627 763 147..489 +7a5n pdb Structure of DYRK1A in complex with compound 34 x-ray 2.3 A;B q13627;q13627 763;763 ; 147..489;147..489 +7a6i pdb Crystal Structure of EGFR-T790M/V948R in Complex with LDC8201 x-ray 2.4 A p00533 1210 708..1003 +7a6j pdb Crystal Structure of EGFR-T790M/V948R in Complex with Poziotinib x-ray 2 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +7a6k pdb Crystal Structure of EGFR-T790M/V948R in Complex with TAK-788 x-ray 2 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +7aax pdb Crystal structure of MerTK kinase domain in complex with LDC1267 x-ray 1.762 A q12866 999 578..872 +7aay pdb Crystal structure of MerTK kinase domain in complex with Merestinib x-ray 1.87 A q12866 999 578..872 +7aaz pdb Crystal structure of MerTK in complex with a type 1.5 aminopyridine inhibitor x-ray 1.855 A q12866 999 578..872 +7ab0 pdb Apo crystal structure of the MerTK kinase domain x-ray 1.74 A q12866 999 578..872 +7ab1 pdb Crystal structure of MerTK kinase domain in complex with Gilteritinib x-ray 1.93 A q12866 999 578..872 +7ab2 pdb Crystal structure of MerTK kinase domain in complex with UNC2025 x-ray 1.78 A q12866 999 578..872 +7ack pdb CDK2/cyclin A2 in complex with an imidazo[1,2-c]pyrimidin-5-one inhibitor x-ray 1.8 A;C p24941;p24941 298;298 ; 1..292;1..292 +7aei pdb Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series x-ray 2.65 A p00533 1210 708..1003 +7aem pdb Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series x-ray 2.65 A p00533 1210 708..1003 +7ah3 pdb Kinase domain of cSrc in complex with a pyrazolopyrimidine x-ray 1.95 A;B p00523;p00523 533;533 ; 256..526;256..526 +7aj2 pdb Structure of DYRK1A in complex with compound 3 x-ray 2.1 A q13627 763 147..489 +7aj4 pdb Structure of DYRK1A in complex with compound 5 x-ray 2 A q13627 763 147..489 +7aj5 pdb Structure of DYRK1A in complex with compound 10 x-ray 2 A q13627 763 147..489 +7aj7 pdb Structure of DYRK1A in complex with compound 16 x-ray 2.9 A q13627 763 147..489 +7aj8 pdb Structure of DYRK1A in complex with compound 25 x-ray 2 A q13627 763 147..489 +7aja pdb Structure of DYRK1A in complex with compound 28 x-ray 2.2 A q13627 763 147..489 +7ajm pdb Structure of DYRK1A in complex with compound 32 x-ray 2.4 A;B q13627;q13627 763;763 ; 147..489;147..489 +7ajs pdb Structure of DYRK1A in complex with compound 33 x-ray 2.15 A;B q13627;q13627 763;763 ; 147..489;147..489 +7ajv pdb Structure of DYRK1A in complex with compound 38 x-ray 2.1 A;B q13627;q13627 763;763 ; 147..489;147..489 +7ajw pdb Structure of DYRK1A in complex with compound 46 x-ray 2.8 A q13627 763 147..489 +7ajy pdb Structure of DYRK1A in complex with compound 51 x-ray 2.2 A;B q13627;q13627 763;763 ; 147..489;147..489 +7ak2 pdb Structure of DYRK1A in complex with compound 53 x-ray 2.1 A;B q13627;q13627 763;763 ; 147..489;147..489 +7ak3 pdb CLK1 bound with CAF052 x-ray 2.5 A p49759 484 150..478 +7aka pdb Structure of DYRK1A in complex with compound 54 x-ray 1.9 A;B q13627;q13627 763;763 ; 147..489;147..489 +7akb pdb Structure of DYRK1A in complex with compound 56 x-ray 2.8 A;B q13627;q13627 763;763 ; 147..489;147..489 +7ake pdb Structure of DYRK1A in complex with compound 58 x-ray 2.3 A;B q13627;q13627 763;763 ; 147..489;147..489 +7akf pdb Structure of DYRK2 in complex with compound 50 x-ray 2.6 A q92630 601 212..543 +7akg pdb Crystal structure of STK17B with bound dovitinib x-ray 2.08 A o94768 372 28..321 +7akh pdb Structure of DYRK2 in complex with compound 58 x-ray 2.85 A q92630 601 212..543 +7akl pdb Structure of DYRK1A in complex with compound 50 x-ray 2 A q13627 763 147..489 +7akm pdb Crystal structure of CHK1 kinase domain in complex with ATPyS x-ray 1.93 A;B o14757;o14757 476;476 ; 6..317;6..317 +7ako pdb Crystal structure of CHK1 kinase domain in complex with a CLASPIN phosphopeptide x-ray 1.8 A;B o14757;o14757 476;476 ; 6..317;6..317 +7apf pdb Crystal structure of JAK3 in complex with FM601 (compound 10a) x-ray 1.95 A;B p52333;p52333 1124;1124 ; 508..788,820..1097;508..788,820..1097 +7apg pdb Crystal structure of JAK3 in complex with FM587 (compound 9a) x-ray 2.4 A;B;C;D p52333;p52333;p52333;p52333 1124;1124;1124;1124 ;;; 508..788,820..1097;508..788,820..1097;508..788,820..1097;508..788,820..1097 +7apj pdb Structure of autoinhibited Akt1 reveals mechanism of PIP3-mediated activation x-ray 2.05 A +7aqb pdb Crystal structure of human mitogen activated protein kinase 6 (MAPK6) x-ray 2.25 A;B q16659;q16659 721;721 ; 12..323;12..323 +7at5 pdb Structure of protein kinase ck2 catalytic subunit (csnk2a1 gene product) in complex with the bivalent inhibitor KN2 x-ray 1.77 A;B p68400;p68400 391;391 ; 5..328;5..328 +7at9 pdb Structure of protein kinase ck2 catalytic subunit (csnk2a2 gene product) in complex with the ATP-competitive inhibitor MB002 and the alphaD-pocket ligand 3,4-dichlorophenethylamine x-ray 1.05 A p19784 350 13..330 +7ats pdb The LIMK1 Kinase Domain Bound To LIJTF500127 x-ray 2.8 A p53667 647 329..616 +7atu pdb The LIMK1 Kinase Domain Bound To LIJTF500025 x-ray 2.8 A;B;C;D p53667;p53667;p53667;p53667 647;647;647;647 ;;; 329..616;329..616;329..616;329..616 +7atv pdb Structure of protein kinase ck2 catalytic subunit (csnk2a2 gene product) in complex with the bivalent inhibitor KN2 x-ray 0.98 A p19784 350 13..330 +7auv pdb The structure of ERK2 in complex with dual inhibitor ASTX029 x-ray 1.76 A p28482 360 19..322 +7avq pdb Crystal structure of haspin in complex with disubstituted imidazo[1,2- b]pyridazine inhibitor (compound 12) x-ray 1.65 A q8tf76 798 474..698 +7avx pdb MerTK kinase domain in complex with NPS-1034 x-ray 2.44 A;B q12866;q12866 999;999 ; 578..872;578..872 +7avy pdb MerTK kinase domain in complex with quinazoline-based inhbitor x-ray 2.31 A q12866 999 578..872 +7avz pdb MerTK kinase domain in complex with a bisaminopyrimidine inhibitor x-ray 2.04 A q12866 999 578..872 +7aw0 pdb MerTK kinase domain in complex with purine inhibitor x-ray 1.893 A q12866 999 578..872 +7aw1 pdb MerTK kinase domain in complex with a type 2 inhibitor x-ray 1.98 A q12866 999 578..872 +7aw2 pdb MerTK kinase domain with type 1.5 inhibitor from a DNA-encoded library x-ray 2.1 A q12866 999 578..872 +7aw3 pdb MerTK kinase domain with type 1 inhibitor from a DNA-encoded library x-ray 1.99 A q12866 999 578..872 +7aw4 pdb MerTK kinase domain with type 3 inhibitor from a DNA-encoded library x-ray 1.98 A;B q12866;q12866 999;999 ; 578..872;578..872 +7ax4 pdb Human TYK2 pseudokinase domain (575-869) in complex with 5-(4-Fluoro-phenyl)-2-ureido-thiophene-3-carboxylic acid amide. x-ray 2.12 A;B p29597;p29597 1187;1187 ; 576..879,887..1166;576..879,887..1166 +7axt pdb Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline-5-carboxylic acid and PKI (5-24) x-ray 1.86 A p25321 351 29..339 +7axv pdb Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 5-isoquinolinesulfonic acid and PKI (5-24) x-ray 1.79 A p25321 351 29..339 +7axw pdb Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1-aminoisoquinoline and PKI (5-24) x-ray 1.69 A p25321 351 29..339 +7ay9 pdb Crystal structure of CK2 bound by compound 7 x-ray 2.25 A;B p68400;p68400 391;391 ; 5..328;5..328 +7aya pdb Crystal structure of CK2 bound by compound 9 x-ray 2.45 A;B p68400;p68400 391;391 ; 5..328;5..328 +7ayh pdb Crystal structure of Aurora A in complex with 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-one derivative (compound 2c) x-ray 2.8 A o14965 403 120..386 +7ayi pdb Crystal structure of Aurora A in complex with 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-one derivative (compound 2a) x-ray 2.86 A o14965 403 120..386 +7aym pdb Structure of DDR2 Kinase domain in complex with IBZ3 x-ray 2.12 A q08345 913 603..904 +7b30 pdb MST3 in complex with compound G-5555 x-ray 2.1 A q9y6e0 443 36..320 +7b31 pdb MST3 in complex with compound MRIA9 x-ray 1.8 A q9y6e0 443 36..320 +7b32 pdb MST3 in complex with MRIA7 x-ray 1.75 A q9y6e0 443 36..320 +7b33 pdb MST3 in complex with MRIA11 x-ray 1.9 A q9y6e0 443 36..320 +7b34 pdb MST3 in complex with compound MRIA12 x-ray 2.1 A q9y6e0 443 36..320 +7b35 pdb MST3 in complex with compound MRIA13 x-ray 2.40005 A;B q9y6e0;q9y6e0 443;443 ; 36..320;36..320 +7b36 pdb MST4 in complex with compound G-5555 x-ray 2.10681 A;C q9p289;q9p289 416;416 ; 24..320;24..320 +7b3m pdb MEK1 in complex with compound 6 x-ray 2.3 A;B q02750;q02750 393;393 ; 63..365;63..365 +7b3q pdb Crystal structure of c-MET bound by compound 1 x-ray 1.75 A p08581 1390 1079..1341 +7b3t pdb Crystal structure of c-MET bound by compound 2 x-ray 2.23 A p08581 1390 1079..1341 +7b3v pdb Crystal structure of c-MET bound by compound 3 x-ray 1.93 A p08581 1390 1079..1341 +7b3w pdb Crystal structure of c-MET bound by compound 4 x-ray 2.02 A p08581 1390 1079..1341 +7b3z pdb Crystal structure of c-MET bound by compound 5 x-ray 1.8 A p08581 1390 1079..1341 +7b40 pdb Crystal structure of c-MET bound by compound 6 x-ray 1.76 A p08581 1390 1079..1341 +7b41 pdb Crystal structure of c-MET bound by compound 7 x-ray 1.97 A p08581 1390 1079..1341 +7b42 pdb Crystal structure of c-MET bound by compound 8 x-ray 1.8 A p08581 1390 1079..1341 +7b43 pdb Crystal structure of c-MET bound by compound 9 x-ray 1.87 A;B p08581;p08581 1390;1390 ; 1079..1341;1079..1341 +7b44 pdb Crystal structure of c-MET bound by compound S1 x-ray 1.76 A p08581 1390 1079..1341 +7b55 pdb Crystal structure of CaMKII-actinin complex bound to MES x-ray 1.6 B p11798 478 9..272 +7b56 pdb Crystal structure of CaMKII-actinin complex bound to AMPPNP x-ray 1.45 B p11798 478 9..272 +7b57 pdb Crystal structure of CaMKII-actinin complex bound to ADP x-ray 1.95 B p11798 478 9..272 +7b5l pdb Ubiquitin ligation to F-box protein substrates by SCF-RBR E3-E3 super-assembly: NEDD8-CUL1-RBX1-SKP1-SKP2-CKSHS1-Cyclin A-CDK2-p27-UBE2L3~Ub~ARIH1. Transition State 1 em 3.8 L p24941 298 1..292 +7b5o pdb Cryo-EM structure of the human CAK bound to ICEC0942 at 2.5 Angstroms resolution em 2.5 J p50613 346 8..299 +7b5q pdb Cryo-EM structure of the human CAK bound to ICEC0942 (PHENIX-OPLS3e) em 2.5 J p50613 346 8..299 +7b5r pdb Ubiquitin ligation to F-box protein substrates by SCF-RBR E3-E3 super-assembly: CUL1-RBX1-SKP1-SKP2-CKSHS1-Cyclin A-CDK2-p27 em 3.8 L p24941 298 1..292 +7b6f pdb GSK3-beta in complex with compound (S)-5c x-ray 2.05 A p49841 420 55..377 +7b7r pdb MEK1 in complex with compound 4 x-ray 1.7 A;B q02750;q02750 393;393 ; 63..365;63..365 +7b7s pdb CDK2/cyclin A2 in complex with 3H-pyrazolo[4,3-f]quinoline-based derivative HSD1368 x-ray 2.54 A;C p24941;p24941 298;298 ; 1..292;1..292 +7b85 pdb Crystal Structure of EGFR-WT in Complex with TAK-788 x-ray 2.5 A p00533 1210 708..1003 +7b8h pdb Monoclinic structure of human protein kinase CK2 catalytic subunit in complex with a heparin oligo saccharide x-ray 1.34 A p68400 391 5..328 +7b8i pdb Tetragonal structure of human protein kinase CK2 catalytic subunit in complex with a heparin oligo saccharide x-ray 2.55 A;B p68400;p68400 391;391 ; 5..328;5..328 +7b8w pdb Structure of LIMK1 Kinase domain with allosteric inhibitor TH-470 x-ray 2.8 A;B;C;D p53667;p53667;p53667;p53667 647;647;647;647 ;;; 329..616;329..616;329..616;329..616 +7b94 pdb MEK1 in complex with compound 6 x-ray 2 A;B q02750;q02750 393;393 ; 63..365;63..365 +7b9l pdb MEK1 in complex with compound 23 x-ray 1.7 A;B q02750;q02750 393;393 ; 63..365;63..365 +7baq pdb Crystal structure of the cAMP-dependent protein kinase A cocrystallized with a chiral ligand (S- and E-configuration) and PKI (5-24) x-ray 1.54 A p25321 351 29..339 +7bar pdb Crystal structure of the cAMP-dependent protein kinase A with a chiral ligand (S- and E-configuration, soaked) x-ray 1.37 A p25321 351 29..339 +7bb0 pdb Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24) x-ray 1.75 A p25321 351 29..339 +7bcm pdb The DDR1 Kinase Domain Bound To SR302 x-ray 2.3 A;B q08345;q08345 913;913 ; 603..904;603..904 +7bdo pdb MAPK14 bound with SR302 x-ray 2.7 A p47811 360 9..349 +7bdq pdb MAPK14 bound with SR300 x-ray 2.75 A p47811 360 9..349 +7be4 pdb Crystal structure of MAP kinase p38 alpha in complex with inhibitor SR159 x-ray 2.1 A p47811 360 9..349 +7be5 pdb Crystal structure of MAP kinase p38 alpha in complex with inhibitor SR276 x-ray 1.80005 A p47811 360 9..349 +7be6 pdb Structure of DDR1 receptor tyrosine kinase in complex with inhibitor SR159 x-ray 1.87082 A q08345 913 603..904 +7bi2 pdb PI3KC2aDeltaN and DeltaC-C2 x-ray 3.25 A q61194 1686 1042..1391 +7bi4 pdb PI3KC2a core apo x-ray 2.42 A q61194 1686 1042..1391 +7bi6 pdb PI3KC2a core in complex with ATP x-ray 2.75 A q61194 1686 1042..1391 +7bi9 pdb PI3KC2a core in complex with PIK90 x-ray 2.65 A q61194 1686 1042..1391 +7bjd pdb Crystal structure of CHK1-10pt-mutant complex with compound 3 x-ray 2 A o14757 476 6..317 +7bje pdb Crystal structure of CHK1-10pt-mutant complex with adenine x-ray 1.8 A o14757 476 6..317 +7bjh pdb Crystal structure of CHK1-10pt-mutant complex with compound 8 x-ray 1.8 A o14757 476 6..317 +7bjj pdb Crystal structure of CHK1-10pt-mutant complex with compound 9 x-ray 1.8 A o14757 476 6..317 +7bjm pdb Crystal structure of CHK1-10pt-mutant complex with compound 10 x-ray 2.3 A o14757 476 6..317 +7bjo pdb Crystal structure of CHK1-10pt-mutant complex with compound 13 x-ray 2.3 A o14757 476 6..317 +7bjr pdb Crystal structure of CHK1-10pt-mutant complex with compound 18 x-ray 1.9 A o14757 476 6..317 +7bjx pdb Crystal structure of CHK1-10pt-mutant complex with compound 26 x-ray 2.4 A;B o14757;o14757 476;476 ; 6..317;6..317 +7bk1 pdb Crystal structure of CHK1-10pt-mutant complex with compound 32 x-ray 2 A o14757 476 6..317 +7bk2 pdb Crystal structure of CHK1-10pt-mutant complex with compound 44 x-ray 2 A o14757 476 6..317 +7bk3 pdb Crystal structure of CHK1-10pt-mutant complex with compound 45 x-ray 2 A o14757 476 6..317 +7bkn pdb Crystal structure of CHK1 complex with adenine x-ray 2.74 A o14757 476 6..317 +7bko pdb Crystal structure of CHK1 complex with compound 9 x-ray 2.3 A o14757 476 6..317 +7bl1 pdb human complex II-BATS bound to membrane-attached Rab5a-GTP em 9.8 BBB;CCC ; ; ; ; +7bmk pdb ATP-Competitive Partial Antagonists-'PAIR's-Rheostatically Modulate IRE1alpha's Kinase Helix-alphaC to Segregate its RNase-Mediated Biological Outputs x-ray 1.85 A;B o75460;o75460 977;977 ; 571..851;571..851 +7btt pdb A X-ray cocrystal structure of XMU-MP-5 bound to the ALK kinase domain x-ray 1.86 A q9um73 1620 1089..1381 +7bu4 pdb Crystal structure of CK2a1 complexed with KY49 x-ray 1.70227 A p68400 391 5..328 +7bw7 pdb Cryo-EM Structure for the Ectodomain of the Full-length Human Insulin Receptor in Complex with 1 Insulin. em 4.1 A;C p06213;p06213 1382;1382 ; 996..1290;996..1290 +7bw8 pdb Cryo-EM Structure for the Insulin Binding Region in the Ectodomain of the Full-length Human Insulin Receptor in Complex with 1 Insulin em 3.8 A;C p06213;p06213 1382;1382 ; 996..1290;996..1290 +7bwa pdb Cryo-EM Structure for the Ectodomain of the Full-length Human Insulin Receptor in Complex with 2 Insulin em 4.9 A;C p06213;p06213 1382;1382 ; 996..1290;996..1290 +7byk pdb Crystal structure of the Legionella pneumophila LegK7 effector kinase x-ray 2.65 A;B q5zu83;q5zu83 930;930 ; 283..466;283..466 +7c2v pdb Crystal Structure of IRAK4 kinase in complex with the inhibitor CA-4948 x-ray 2.44 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +7c2w pdb Crystal Structure of IRAK4 kinase in complex with a small molecule inhibitor x-ray 3.2 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +7c3g pdb Crystal structure of human ALK2 kinase domain with R206H mutation in complex with a bicyclic pyrazole inhibitor RK-73134 x-ray 1.802 A;B q04771;q04771 509;509 ; 186..496;186..496 +7c3n pdb Crystal structure of JAK3 in complex with Delgocitinib x-ray 1.98 A p52333 1124 508..788,820..1097 +7cbx pdb Crystal structure of MAP2K7 complexed with a covalent inhibitor 12 x-ray 2.061 A o14733 419 113..384 +7cc2 pdb Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors x-ray 2.723 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +7ccu pdb Crystal structure of death-associated protein kinase 1 in complex with resveratrol x-ray 1.649 A p53355 1430 6..291 +7ccv pdb Crystal structure of death-associated protein kinase 1 in complex with piceatannol x-ray 1.753 A p53355 1430 6..291 +7ccw pdb Crystal structure of death-associated protein kinase 1 in complex with resveratrol and MES x-ray 1.4 A p53355 1430 6..291 +7chm pdb Crystal structure of TTK kinase domain in complex with compound 8 x-ray 2.65 A p33981 857 516..792 +7chn pdb Crystal structure of TTK kinase domain in complex with compound 9 x-ray 2.4 A p33981 857 516..792 +7cht pdb Crystal structure of TTK kinase domain in complex with compound 30 x-ray 2.4 A p33981 857 516..792 +7cil pdb Crystal structure of TTK kinase domain in complex with compound 7 x-ray 2.3 A p33981 857 516..792 +7cja pdb Crystal structure of TTK kinase domain in complex with compound 28 x-ray 2.49 A p33981 857 516..792 +7clh pdb Crystal structure of TTK kinase domain in complex with compound 19 x-ray 2.9 A p33981 857 516..792 +7cmb pdb Crystal Structure of PAK4 in complex with inhibitor 41 x-ray 2.592 A o96013 591 323..578 +7cml pdb The Crystal Structure of human JNK2 from Biortus. x-ray 2.15 A;B p45984;p45984 424;424 ; 13..356;13..356 +7cp3 pdb Crystal Structure of PAK4 in complex with inhibitor 47 x-ray 2.9 A o96013 591 323..578 +7cp4 pdb Crystal Structure of PAK4 in complex with inhibitor 55 x-ray 2.5 A o96013 591 323..578 +7cqe pdb Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with AZD-7762 x-ray 2.69 A;C q12866;q12866 999;999 ; 578..872;578..872 +7ctv pdb Crystal structure of Arabidopsis thaliana SOBIR1 kinase domain D489A mutant in complex with AMP-PNP and magnesium x-ray 2.88561 A;B q9skb2;q9skb2 641;641 ; 345..636;345..636 +7ctx pdb Crystal structure of Arabidopsis thaliana SOBIR1 kinase domain(residues 388-401 deleted) in complex with AMP-PNP and magnesium x-ray 2.907 A;B q9skb2;q9skb2 641;641 ; 345..636;345..636 +7cy2 pdb The open conformation of MSMEG_1954 from Mycobacterium smegmatis x-ray 2.75 A a0qtt2 439 95..309 +7cyr pdb The closed conformation of MSMEG_1954 from Mycobacterium smegmatis x-ray 2.05 A a0qtt2 439 95..309 +7cz2 pdb The complex structure of MSMEG_1954-ADP from Mycobacterium smegmatis x-ray 1.8 A a0qtt2 439 95..309 +7d57 pdb C-Src in complex with FIIN-2 x-ray 2.104 A;B p00523;p00523 533;533 ; 256..526;256..526 +7d5o pdb C-Src in complex with TAS-120 x-ray 2.69 A;B p00523;p00523 533;533 ; 256..526;256..526 +7dd1 pdb Crystal structure of SRPK1 in complex with a peptide inhibitor x-ray 2.05 A +7dg4 pdb The co-crystal structure of DYRK2 with a small molecule inhibitor 6 x-ray 2.58 A q92630 601 212..543 +7dh3 pdb The co-crystal structure of DYRK2 with a small molecule inhibitor 5 x-ray 2.33 A q92630 601 212..543 +7dh9 pdb The co-crystal structure of DYRK2 with a small molecule inhibitor 7 x-ray 2.194 A q92630 601 212..543 +7dhc pdb The co-crystal structure of DYRK2 with a small molecule inhibitor 10 x-ray 2.592 A q92630 601 212..543 +7dhh pdb The co-crystal structure of DYRK2 with a small molecule inhibitor 19 x-ray 2.486 A q92630 601 212..543 +7dhk pdb The co-crystal structure of DYRK2 with a small molecule inhibitor 13 x-ray 2.341 A q92630 601 212..543 +7dhl pdb Crystal structure of FGFR3 in complex with pyrimidine derivative x-ray 2.57 A p22607 806 463..748 +7dhn pdb The co-crystal structure of DYRK2 with a small molecule inhibitor 20 x-ray 2.38 A q92630 601 212..543 +7dho pdb The co-crystal structure of DYRK2 with a small molecule inhibitor 14 x-ray 3.29 A q92630 601 212..543 +7dhv pdb The co-crystal structure of DYRK2 with a small molecule inhibitor 8 x-ray 2.679 A q92630 601 212..543 +7djo pdb The co-crystal structure of DYRK2 with a small molecule inhibitor 17 x-ray 2.499 A q92630 601 212..543 +7dl6 pdb The co-crystal structure of DYRK2 with a small molecule inhibitor 18 x-ray 2.648 A q92630 601 212..543 +7dsy pdb Crystal Structure of RNase L in complex with KM05073 x-ray 2.651 a;b a5h025;a5h025 743;743 ; 368..584;368..584 +7dt2 pdb Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors x-ray 2.3 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +7dts pdb Crystal structure of RNase L in complex with AC40357 x-ray 2.63 a;b a5h025;a5h025 743;743 ; 368..584;368..584 +7dtz pdb FGFR4 complex with a covalent inhibitor x-ray 2.01 A p22455 802 458..743 +7du8 pdb Crystal structure of human Proto-oncogene tyrosine-protein kinase receptor Ret in complex with Selpercatinib x-ray 2.75 A;B p07949;p07949 1114;1114 ; 699..1005;699..1005 +7du9 pdb Crystal structure of human Proto-oncogene tyrosine-protein kinase receptor Ret in complex with Pralsetinib x-ray 2.31 A;B p07949;p07949 1114;1114 ; 699..1005;699..1005 +7dua pdb Crystal structure of human Proto-oncogene tyrosine-protein kinase receptor Ret in complex with 4-amino-7-(1-methylcyclopropyl)-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide x-ray 1.64 A;B p07949;p07949 1114;1114 ; 699..1005;699..1005 +7dxl pdb Fragment-based Lead Discovery of Indazole-based Compounds as AXL Kinase Inhibitors x-ray 3.146 A;B q12866;q12866 999;999 ; 578..872;578..872 +7e0z pdb Crystal structure of PKAc-PLN complex x-ray 2.162 A p05132 351 28..339 +7e11 pdb Crystal structure of PKAc-PLN R9C complex x-ray 3.43 A p05132 351 28..339 +7e12 pdb Crystal structure of PKAc-A11E complex x-ray 2.796 A p05132 351 28..339 +7e34 pdb Crystal structure of SUN1-Speedy A-CDK2 x-ray 3.19 A p24941 298 1..292 +7e73 pdb Crystal structure of human ERK2 mutant (Y36H) x-ray 2.28 A p28482 360 19..322 +7e75 pdb Crystal structure of human ERK2 mutant (G37C) x-ray 2.481 A p28482 360 19..322 +7egb pdb TFIID-based holo PIC on SCP promoter em 3.3 8 +7egc pdb p53-bound TFIID-based holo PIC on HDM2 promoter em 3.9 8 +7ejv pdb The co-crystal structure of DYRK2 with YK-2-69 x-ray 2.5 A;B q92630;q92630 601;601 ; 212..543;212..543 +7elw pdb Crystal structure of RNase L in complex with Myricetin x-ray 3.55 a;b a5h025;a5h025 743;743 ; 368..584;368..584 +7ena pdb TFIID-based PIC-Mediator holo-complex in pre-assembled state (pre-hPIC-MED) em 4.07 8 +7enc pdb TFIID-based PIC-Mediator holo-complex in fully-assembled state (hPIC-MED) em 4.13 8 +7er2 pdb Crystal structure of EGFR 696-1022 T790M/C797S in complex with LS_2_40 x-ray 2.662 A p00533 1210 708..1003 +7f0a pdb Crystal structure of capreomycin phosphotransferase x-ray 1.95 A q53826 281 23..252 +7f0b pdb Crystal structure of capreomycin phosphotransferase in complex with ATP x-ray 2.14 A q53826 281 23..252 +7f0c pdb Crystal structure of capreomycin phosphotransferase in complex with CMN IIA x-ray 2.07 A +7f0f pdb Crystal structure of capreomycin phosphotransferase in complex with CMN IIB x-ray 2.1 A +7f2x pdb Crystal structure of MEK1 C121S mutant x-ray 2.007 A q02750 393 63..365 +7f3g pdb Crystal structure of DCLK1 kinase domain in complex with ruxolitinib x-ray 2.1 A;B o15075;o15075 740;740 ; 381..656;381..656 +7f3m pdb Crystal structure of FGFR4 kinase domain with PRN1371 x-ray 2.289 A p22455 802 458..743 +7f7w pdb JAK2-JH2 x-ray 1.83 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +7fcz pdb Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor x-ray 2.21 A;B q13546;q13546 671;671 ; 6..286;6..286 +7fd0 pdb Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor x-ray 2 A;B q13546;q13546 671;671 ; 6..286;6..286 +7feh pdb Crystal structure of human DDR1 in complex with CH5541127 x-ray 1.61 A q08345 913 603..904 +7fhs pdb Crystal structure of DYRK1A in complex with RD0392 x-ray 2.42 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +7fht pdb Crystal structure of DYRK1A in complex with RD0448 x-ray 2.68 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +7fic pdb Reversible lysine-targeted probes reveal residence time-based kinase selectivity in vivo x-ray 2.32 A o14965 403 120..386 +7jis pdb HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 2F x-ray 2.42 A o00329 1044 678..1033 +7jnt pdb CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 2 (ROCK2) IN COMPLEX WITH A POTENT AND SELECTIVE DUAL ROCK INHIBITOR x-ray 2.214 A;B;C;D;E;F;G;H o75116;o75116;o75116;o75116;o75116;o75116;o75116;o75116 1388;1388;1388;1388;1388;1388;1388;1388 ;;;;;;; 89..412;89..412;89..412;89..412;89..412;89..412;89..412;89..412 +7jou pdb CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK1) IN COMPLEX WITH A PHENYLPYRAZOLE AMIDE INHIBITOR x-ray 3.318 A q13464 1354 73..413 +7jov pdb CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 2 (ROCK2) IN COMPLEX WITH A PHENYLPYRAZOLE AMIDE INHIBITOR x-ray 2.586 A;B;C;D;E;F;G;H o75116;o75116;o75116;o75116;o75116;o75116;o75116;o75116 1388;1388;1388;1388;1388;1388;1388;1388 ;;;;;;; 89..412;89..412;89..412;89..412;89..412;89..412;89..412;89..412 +7ju5 pdb Structure of RET protein tyrosine kinase in complex with pralsetinib x-ray 1.9 A;B p07949;p07949 1114;1114 ; 699..1005;699..1005 +7ju6 pdb Structure of RET protein tyrosine kinase in complex with selpercatinib x-ray 2.06 A;B p07949;p07949 1114;1114 ; 699..1005;699..1005 +7juq pdb Crystal Structure of KSR2:MEK1 in complex with ADP x-ray 3.22 B;C q6vab6;p29678 950;393 ; 642..928;63..365 +7jur pdb Crystal Structure of KSR2:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor Trametinib x-ray 2.82 B;C q6vab6;p29678 950;393 ; 642..928;63..365 +7jus pdb Crystal Structure of KSR2:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor Cobimetinib x-ray 2.99 B;C q6vab6;p29678 950;393 ; 642..928;63..365 +7jut pdb Crystal Structure of KSR2:MEK1 in complex with ANP-PNP, and allosteric MEK inhibitor Selumetinib x-ray 3.09 B;C q6vab6;p29678 950;393 ; 642..928;63..365 +7juu pdb Crystal Structure of KSR2:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor PD0325901 x-ray 3.19 B;C q6vab6;p29678 950;393 ; 642..928;63..365 +7juv pdb Crystal Structure of KSR2:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor APS-9-95-1 x-ray 3.36 B;C q6vab6;p29678 950;393 ; 642..928;63..365 +7juw pdb Crystal Structure of KSR1:MEK1 in complex with AMP-PNP x-ray 2.88 B;C q8ivt5;p29678 923;393 ; 597..879;63..365 +7jux pdb Crystal Structure of KSR1:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor Trametinib x-ray 3.34 A;C q8ivt5;p29678 923;393 ; 597..879;63..365 +7juy pdb Crystal Structure of KSR1:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor Cobimetinib x-ray 3.096 B;C q8ivt5;p29678 923;393 ; 597..879;63..365 +7juz pdb Crystal Structure of KSR1:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor Selumetinib x-ray 3.21 A;C q8ivt5;p29678 923;393 ; 597..879;63..365 +7jv0 pdb Crystal Structure of KSR1:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor PD0325901 x-ray 3.63 A;C q8ivt5;p29678 923;393 ; 597..879;63..365 +7jv1 pdb Crystal Structure of KSR1:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor APS-9-95-1 x-ray 3.62 C;D p29678;q8ivt5 393;923 ; 63..365;597..879 +7jv7 pdb Crystal Structure of the yeast RNA Pol II CTD kinase CTDK-1 complex x-ray 1.85055 A q03957 528 176..475 +7jw7 pdb Structure of monobody 27 human MLKL pseudokinase domain complex x-ray 2.63 A +7jwe pdb Gedatolisib bound to the PI3Kg catalytic subunit p110 gamma x-ray 2.55 A p48736 1102 728..1089 +7jwz pdb IPI-549 bound to the PI3Kg catalytic subunit p110 gamma x-ray 2.65 A p48736 1102 728..1089 +7jx0 pdb NVS-PI3-4 bound to the PI3Kg catalytic subunit p110 gamma x-ray 3.15 A p48736 1102 728..1089 +7jxh pdb HER2 in complex with JBJ-08-178-01 x-ray 3.27 A;B;C;D;E;F;G;H p04626;p04626;p04626;p04626;p04626;p04626;p04626;p04626 1255;1255;1255;1255;1255;1255;1255;1255 ;;;;;;; 716..992;716..992;716..992;716..992;716..992;716..992;716..992;716..992 +7jxi pdb EGFR kinase (T790M/V948R) in complex with PF-06747775 x-ray 3 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +7jxk pdb EGFR kinase (T790M/V948R) in complex with PF-06747775 and JBJ-04-125-02 x-ray 3.1 A;B;C;D;E;F p00533;p00533;p00533;p00533;p00533;p00533 1210;1210;1210;1210;1210;1210 ;;;;; 708..1003;708..1003;708..1003;708..1003;708..1003;708..1003 +7jxl pdb EGFR kinase (T790M/V948R) in complex with AZ5104 x-ray 2.4 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +7jxm pdb EGFR kinase (T790M/V948R) in complex with osimertinib and EAI045 x-ray 2.192 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +7jxp pdb EGFR kinase (T790M/V948R) in complex with osimertinib and JBJ-04-125-02 x-ray 2.16 A;B;C;D;E;F p00533;p00533;p00533;p00533;p00533;p00533 1210;1210;1210;1210;1210;1210 ;;;;; 708..1003;708..1003;708..1003;708..1003;708..1003;708..1003 +7jxq pdb EGFR kinase (T790M/V948R) in complex with allosteric inhibitor JBJ-09-063 x-ray 1.83 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +7jxu pdb Structure of monobody 32 human MLKL pseudokinase domain complex x-ray 2.44 A;B ; ; ; ; +7jxw pdb EGFR kinase (T790M/V948R) in complex with osimertinib and JBJ-09-063 x-ray 2.5 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +7jxx pdb Structure of TTBK1 kinase domain in complex with Compound 3 x-ray 1.56 A q5tcy1 1321 30..311 +7jxy pdb Structure of TTBK1 kinase domain in complex with Compound 18 x-ray 2.15 A;B q5tcy1;q5tcy1 1321;1321 ; 30..311;30..311 +7jy4 pdb hALK in complex with ((1S,2S)-1-(2,4-difluorophenyl)-2-(2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy)cyclopropyl)methanamine x-ray 2.42 A q9um73 1620 1089..1381 +7jyo pdb JAK2 JH2 in complex with JAK064 x-ray 2.16127 A o60674 1132 522..814,842..1119 +7jyq pdb JAK2 JH2 in complex with JAK020 x-ray 1.85942 A o60674 1132 522..814,842..1119 +7jyr pdb hALK in complex with 1-[(1R,2R)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine x-ray 2.32 A q9um73 1620 1089..1381 +7jys pdb hALK in complex with 3-(3-chlorophenyl)-5-methyl-1H-pyrazole x-ray 2.22 A q9um73 1620 1089..1381 +7jyt pdb hALK in complex with 3-(3-methyl-1H-pyrazol-5-yl)pyridine x-ray 2 A q9um73 1620 1089..1381 +7k0v pdb Crystal structure of bRaf in complex with inhibitor GNE-0749 x-ray 1.93 A;B;C;D p15056;p15056;p15056;p15056 766;766;766;766 ;;; 449..717;449..717;449..717;449..717 +7k0y pdb Cryo-EM structure of activated-form DNA-PK (complex VI) em 3.7 A p78527 4128 3657..4049 +7k10 pdb CryoEM structure of activated-form FATKIN domain of DNA-PK em 3.3 A p78527 4128 3657..4049 +7k11 pdb CryoEM structure of inactivated-form FATKIN domain of DNA-PK em 3.21 A p78527 4128 3657..4049 +7k17 pdb Re-refined crystal structure of DNA-dependent protein kinase catalytic subunit complexed with Ku80 C-terminal helix x-ray 4.3 A;B ; ; ; ; +7k19 pdb CryoEM structure of DNA-PK catalytic subunit complexed with DNA (Complex I) em 4.3 A p78527 4128 3657..4049 +7k1b pdb CryoEM structure of DNA-PK catalytic subunit complexed with DNA (Complex II) em 4.3 A p78527 4128 3657..4049 +7k1h pdb EGFR L858R/V948R in complex with osimertinib and allosteric inhibitor JBJ-09-063 x-ray 2.602 A;B;C;D;E;F p00533;p00533;p00533;p00533;p00533;p00533 1210;1210;1210;1210;1210;1210 ;;;;; 708..1003;708..1003;708..1003;708..1003;708..1003;708..1003 +7k1i pdb EGFR kinase (L858R/V948R) in complex with allosteric inhibitor JBJ-09-063 x-ray 3.202 A p00533 1210 708..1003 +7k1j pdb CryoEM structure of inactivated-form DNA-PK (Complex III) em 3.9 A p78527 4128 3657..4049 +7k1k pdb CryoEM structure of inactivated-form DNA-PK (Complex IV) em 4.1 A p78527 4128 3657..4049 +7k1n pdb CryoEM structure of inactivated-form DNA-PK (Complex V) em 3.9 A p78527 4128 3657..4049 +7k6m pdb Crystal structure of PI3Kalpha selective Inhibitor PF-06843195 x-ray 2.413 A p42336 1068 699..1060 +7k6n pdb Crystal structure of PI3Kalpha selective Inhibitor 11-1575 x-ray 2.77 A p42336 1068 699..1060 +7k6o pdb Crystal structure of PI3Kalpha inhibitor 10-5429 x-ray 2.738 A p42336 1068 699..1060 +7k71 pdb Crystal structure of PI3Kalpha inhibitor 4-0686 x-ray 2.9 A p42336 1068 699..1060 +7k7l pdb Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure x-ray 2.539 A p25098 689 187..532 +7k7o pdb CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-12 AKA:6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide x-ray 2.82 A;B p29597;p29597 1187;1187 ; 576..879,887..1166;576..879,887..1166 +7k7q pdb CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-12 AKA:6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide x-ray 2.27 A;B p29597;p29597 1187;1187 ; 576..879,887..1166;576..879,887..1166 +7k7z pdb Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure x-ray 2.60609 A p25098 689 187..532 +7kac pdb Crystal structure of HPK1 (MAP4K1) kinase in complex with 5-{[4-{[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}-5-(1,3,4-OXADIAZOL-2-YL)PYRIMIDIN-2-YL]AMINO}-3,3-DIMETHYL-2-BENZOFURAN-1(3H)-ONE x-ray 1.85 A;B q92918;q92918 833;833 ; 14..444;14..444 +7khg pdb Crystal structure of KIT kinase domain with a small molecule inhibitor, PLX3397 x-ray 2.15 A p10721 976 564..923 +7kia pdb Crystal structure of FGFR2 kinase domain gatekeeper mutant V564F in complex with covalent compound 19 x-ray 2.22 A;B p21802;p21802 821;821 ; 471..757;471..757 +7kie pdb Crystal structure of FGFR2 kinase domain gatekeeper mutant V564F in complex with covalent compound 3 x-ray 2.47 A;B p21802;p21802 821;821 ; 471..757;471..757 +7kja pdb Crystal structure of the EphA2 intracellular KD-SAM domains x-ray 1.75 A;B p29317;p29317 976;976 ; 605..909;605..909 +7kjb pdb Crystal structure of the EphA2 S897E/S901E mutant intracellular KD-SAM domains x-ray 2.8 A p29317 976 605..909 +7kjc pdb Crystal structure of the EphA2 S901E mutant intracellular KD-SAM domains x-ray 2.3 A;B p29317;p29317 976;976 ; 605..909;605..909 +7kjs pdb Crystal structure of CDK2/cyclin E in complex with PF-06873600 x-ray 2.187 A p24941 298 1..292 +7kke pdb Phosphoinositide 3-Kinase gamma bound to a thiazole inhibitor x-ray 2.81 A p48736 1102 728..1089 +7kl0 pdb Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D) x-ray 2.4 A;B q9uqm7;q9uqm7 478;478 ; 9..272;9..272 +7kl1 pdb Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D) x-ray 2.4 A;B q9uqm7;q9uqm7 478;478 ; 9..272;9..272 +7kl2 pdb Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D) x-ray 2.56 A q9uqm7 478 9..272 +7kp6 pdb Structure of Ack1 kinase in complex with a selective inhibitor x-ray 1.79 A;B q07912;q07912 1038;1038 ; 120..398;120..398 +7kpl pdb Crystal structure of hEphB1 in apo form x-ray 2.705 A p54762 984 614..915 +7kpm pdb Crystal structure of hEphB1 bound with ADP x-ray 1.608 A p54762 984 614..915 +7kpv pdb Structure of kinase and Central lobes of yeast CKM em 3.8 A p39073 555 66..485 +7kpx pdb Structure of the yeast CKM em 4.4 A p39073 555 66..485 +7ksi pdb Thiophenyl-Pyrazolourea Derivatives as Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors x-ray 1.726 A p53779 464 52..396 +7ksj pdb Thiophenyl-Pyrazolourea Derivatives as Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors x-ray 2.06 A p53779 464 52..396 +7ksk pdb Thiophenyl-Pyrazolourea Derivatives as Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors x-ray 1.84 A p53779 464 52..396 +7ktr pdb Cryo-EM structure of the human SAGA coactivator complex (TRRAP, core) em 2.93 A q9y4a5 3859 3433..3826 +7kts pdb Negative stain EM structure of the human SAGA coactivator complex (TRRAP, core, splicing module) em 19.09 A f2z2u4 3848 3422..3815 +7kue pdb CryoEM structure of Yeast TFIIK (Kin28/Ccl1/Tfb3) Complex em 3.5 A p06242 306 6..297 +7kx6 pdb Crystal structure of DCLK1-KD in complex with XMD8-85 x-ray 2.5 A;B o15075;o15075 740;740 ; 381..656;381..656 +7kx8 pdb Crystal structure of DCLK1-Cter in complex with FMF-03-055-1 x-ray 3.1 A;B o15075;o15075 740;740 ; 381..656;381..656 +7kxl pdb BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED x-ray 1.84 A q06187 659 382..648 +7kxm pdb BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED x-ray 1.33 A q06187 659 382..648 +7kxn pdb BTK1 SOAKED WITH COMPOUND 26 x-ray 1.34 A q06187 659 382..648 +7kxo pdb BTK1 SOAKED WITH COMPOUND 24 x-ray 1.94 A q06187 659 382..648 +7kxp pdb BTK1 SOAKED WITH COMPOUND 25 x-ray 1.83 A q06187 659 382..648 +7kxq pdb BTK1 SOAKED WITH COMPOUND 30 x-ray 1.38 A q06187 659 382..648 +7kxw pdb Crystal structure of DCLK1-KD in complex with DCLK1-IN-1 x-ray 3.002 A;B o15075;o15075 740;740 ; 381..656;381..656 +7kxz pdb Active conformation of EGFR kinase in complex with BI-4020 x-ray 2.4 A p00533 1210 708..1003 +7ky0 pdb Inactive conformation of EGFR (T790M/V948R) kinase in complex with BI-4020 x-ray 3.1 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +7l1x pdb Structure of human CK2 alpha kinase (catalytic subunit) with the inhibitor 108600. x-ray 1.8 A p68400 391 5..328 +7l24 pdb HPK1 IN COMPLEX WITH COMPOUND 11 x-ray 2.68 A;B;C;D q92918;q92918;q92918;q92918 833;833;833;833 ;;; 14..444;14..444;14..444;14..444 +7l25 pdb HPK1 IN COMPLEX WITH COMPOUND 18 x-ray 1.85 A;B q92918;q92918 833;833 ; 14..444;14..444 +7l26 pdb HPK1 IN COMPLEX WITH COMPOUND 38 x-ray 2.3 A;B;C;D q92918;q92918;q92918;q92918 833;833;833;833 ;;; 14..444;14..444;14..444;14..444 +7l5o pdb Crystal structure of the noncovalently bonded complex of rilzabrutinib with BTK x-ray 1.21 A q06187 659 382..648 +7l5p pdb Crystal structure of the covalently bonded complex of rilzabrutinib with BTK x-ray 2.14 A;B q06187;q06187 659;659 ; 382..648;382..648 +7lbm pdb Structure of the human Mediator-bound transcription pre-initiation complex em 4.8 e p50613 346 8..299 +7lg8 pdb EGFR (T79M/V948R) in complex with naquotinib and an allosteric inhibitor x-ray 2.93 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +7lgs pdb Structure of EGFR_D770_N771insNPG/V948R in complex with covalent inhibitor Osimertinib. x-ray 3.1 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +7lht pdb Structure of the LRRK2 dimer em 3.5 A;B q5s007;q5s007 2527;2527 ; 1884..2132;1884..2132 +7lhw pdb Structure of the LRRK2 monomer em 3.7 A q5s007 2527 1884..2132 +7li3 pdb Structure of the LRRK2 G2019S mutant em 3.8 A q5s007 2527 1884..2132 +7li4 pdb Structure of LRRK2 after symmetry expansion em 3.1 A q5s007 2527 1884..2132 +7ll4 pdb High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-114. x-ray 1.31 A o60674 1132 522..814,842..1119 +7ll5 pdb High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-150. x-ray 1.5 A o60674 1132 522..814,842..1119 +7lm2 pdb HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 3C x-ray 2.79 A o00329 1044 678..1033 +7lq1 pdb HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 28 x-ray 2.96 A o00329 1044 678..1033 +7lqd pdb Structure of Human MPS1 (TTK) covalently bound to RMS-07 inhibitor x-ray 1.95 A p33981 857 516..792 +7lt3 pdb NHEJ Long-range synaptic complex em 4.6 C;L ; ; ; ; +7ltx pdb EGFR (T790M/V948R) in complex with quinazolinone allosteric inhibitor x-ray 2.3 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +7lty pdb Bruton's tyrosine kinase in complex with compound 23 x-ray 1.69 A q06187 659 382..648 +7ltz pdb Bruton's tyrosine kinase in complex with compound 51 x-ray 1.53 A q06187 659 382..648 +7lv3 pdb Crystal structure of human protein kinase G (PKG) R-C complex in inhibited state x-ray 2.41 A;B q13976;q13976 671;671 ; 354..660;354..660 +7m0k pdb HPK1 IN COMPLEX WITH COMPOUND 1 x-ray 2.01 A;B;C;D q92918;q92918;q92918;q92918 833;833;833;833 ;;; 14..444;14..444;14..444;14..444 +7m0l pdb HPK1 IN COMPLEX WITH COMPOUND 1 x-ray 2.43 A;B;C;D q92918;q92918;q92918;q92918 833;833;833;833 ;;; 14..444;14..444;14..444;14..444 +7m0m pdb HPK1 IN COMPLEX WITH COMPOUND 1 x-ray 1.93 A;B q92918;q92918 833;833 ; 14..444;14..444 +7m0t pdb Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Selumetinib x-ray 3.19 A;B p15056;q02750 766;393 ; 449..717;63..365 +7m0u pdb Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Binimetinib x-ray 3.09 A;B p15056;q02750 766;393 ; 449..717;63..365 +7m0v pdb Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Cobimetinib x-ray 3.16 A;B p15056;q02750 766;393 ; 449..717;63..365 +7m0w pdb Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Pimasertib x-ray 3.09 A;B p15056;q02750 766;393 ; 449..717;63..365 +7m0x pdb Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and PD0325901 x-ray 2.47 A;B p15056;q02750 766;393 ; 449..717;63..365 +7m0y pdb Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Trametinib x-ray 3.45 A;B p15056;q02750 766;393 ; 449..717;63..365 +7m0z pdb Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and CH5126766 x-ray 3.12 A;B p15056;q02750 766;393 ; 449..717;63..365 +7m2f pdb CDK2 with compound 14 inhibitor with carboxylate x-ray 1.632 A p24941 298 1..292 +7m5z pdb Crystal Structure of the MerTK Kinase Domain in Complex with Inhibitor MIPS15692 x-ray 3.06 A;B q12866;q12866 999;999 ; 578..872;578..872 +7mck pdb Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 18 x-ray 1.65 A o14757 476 6..317 +7mez pdb Structure of the phosphoinositide 3-kinase p110 gamma (PIK3CG) p101 (PIK3R5) complex em 2.89 A p48736 1102 728..1089 +7mf0 pdb Co-crystal structure of PERK with inhibitor (R)-2-amino-N-cyclopropyl-5-(4-(2-(3,5-difluorophenyl)-2-hydroxyacetamido)-2-methylphenyl)nicotinamide x-ray 2.809 AAA q9nzj5 1116 587..1090 +7mfc pdb Crystal structure of CSF1R in complex with vimseltinib x-ray 2.8 A p07333 972 551..909 +7mfd pdb Autoinhibited BRAF:(14-3-3)2:MEK complex with the BRAF RBD resolved em 3.66 A;B p15056;q02750 766;393 ; 449..717;63..365 +7mfe pdb Autoinhibited BRAF:(14-3-3)2 complex with the BRAF RBD resolved em 4.07 A p15056 766 449..717 +7mff pdb Dimeric (BRAF)2:(14-3-3)2 complex bound to SB590885 Inhibitor em 3.89 A;B p15056;p15056 766;766 ; 449..717;449..717 +7mgj pdb TNNI3K complexed with N-methyl-4-(4-(3-(3-(trifluoromethyl) phenyl) ureido) phenoxy)picolinamide x-ray 2.95 A;B;C;D q59h18;q59h18;q59h18;q59h18 835;835;835;835 ;;; 454..727;454..727;454..727;454..727 +7mgk pdb TNNI3K complexed with 1-(3,5-dichloro-4-((6-(methylamino)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea x-ray 3.1 A;B;C;D q59h18;q59h18;q59h18;q59h18 835;835;835;835 ;;; 454..727;454..727;454..727;454..727 +7mkx pdb Crystal Structure Analysis of human CDK2 and CCNA2 complex x-ray 3.08 A;C p24941;p24941 298;298 ; 1..292;1..292 +7mlk pdb Crystal structure of human PI3Ka (p110a subunit) with MMV085400 bound to the active site determined at 2.9 angstroms resolution x-ray 2.91 A p42336 1068 699..1060 +7mn5 pdb Structure of the HER2/HER3/NRG1b Heterodimer Extracellular Domain em 2.93 B;A p04626;p21860 1255;1342 ; 716..992;706..977 +7mn6 pdb Structure of the HER2 S310F/HER3/NRG1b Heterodimer Extracellular Domain em 3.09 B;A p04626;p21860 1255;1342 ; 716..992;706..977 +7mn8 pdb Structure of the HER2/HER3/NRG1b Heterodimer Extracellular Domain bound to Trastuzumab Fab em 3.45 A;B ; ; ; ; +7mo7 pdb Cryo-EM structure of 2:2 c-MET/HGF holo-complex em 4.8 B;E p08581;p08581 1390;1390 ; 1079..1341;1079..1341 +7mo8 pdb Cryo-EM structure of 1:1 c-MET I/HGF I complex after focused 3D refinement of holo-complex em 4.5 B p08581 1390 1079..1341 +7mo9 pdb Cryo-EM map of the c-MET II/HGF I/HGF II (K4 and SPH) sub-complex em 4 E p08581 1390 1079..1341 +7moa pdb Cryo-EM structure of the c-MET II/HGF I complex bound with HGF II in a rigid conformation em 4.9 E p08581 1390 1079..1341 +7mob pdb Cryo-EM structure of 2:2 c-MET/NK1 complex em 5 C;D p08581;p08581 1390;1390 ; 1079..1341;1079..1341 +7mon pdb Structure of human RIPK3-MLKL complex x-ray 2.23 A;B q8nb16;q9y572 471;518 ; 213..466;16..294 +7mp8 pdb Crystal structure of the cytosolic domain of Tribolium castaneum PINK1 in the non-phosphorylated state x-ray 3 A d6wmx4 570 153..478 +7mp9 pdb Crystal structure of the cytosolic domain of Tribolium castaneum PINK1 phosphorylated at Ser205 in complex with ADP analog x-ray 2.8 A d6wmx4 570 153..478 +7mt9 pdb Rhodopsin kinase (GRK1) in complex with rhodopsin em 7 G p28327 561 187..529 +7mu6 pdb Ask1 bound to compound 28 x-ray 2.165 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +7mu7 pdb Ask1 bound to compound 3 x-ray 2.298 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +7mx3 pdb Crystal structure of human RIPK3 complexed with GSK'843 x-ray 3.23 A;B;C;D q9y572;q9y572;q9y572;q9y572 518;518;518;518 ;;; 16..294;16..294;16..294;16..294 +7mxb pdb Crystal structure of the S/T protein kinase PknG from Corynebacterium glutamicum in complex with AMP-PNP x-ray 2.2 A;B q8nm29;q8nm29 751;751 ; 93..360;93..360 +7mxj pdb Crystal structure of the S/T protein kinase PknG from Corynebacterium glutamicum (residues 130-433) in complex with AMP-PNP, isoform 1 x-ray 1.92 A q8nm29 751 93..360 +7mxk pdb Crystal structure of the S/T protein kinase PknG from Corynebacterium glutamicum (residues 130-433) in complex with AMP-PNP, isoform 2 x-ray 1.99 A q8nm29 751 93..360 +7myj pdb Structure of full length human AMPK (a2b1g1) in complex with a small molecule activator MSG011 x-ray 2.95 A;C p54646;p54646 552;552 ; 13..269;13..269 +7myn pdb Cryo-EM Structure of p110alpha in complex with p85alpha em 2.79 A p42336 1068 699..1060 +7myo pdb Cryo-EM structure of p110alpha in complex with p85alpha inhibited by BYL-719 em 2.92 A p42336 1068 699..1060 +7n3u pdb Crystal structure of human WEE1 kinase domain in complex with ZN-c3 x-ray 2.65 A p30291 646 279..580 +7n4q pdb Bruton's tyrosine kinase in complex with compound 45 x-ray 1.5 A q06187 659 382..648 +7n4r pdb Bruton's tyrosine kinase in complex with compound 21 x-ray 1.62 A q06187 659 382..648 +7n4s pdb Bruton's tyrosine kinase in complex with compound 65 x-ray 2.05 A q06187 659 382..648 +7n5o pdb Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor x-ray 1.25 A q06187 659 382..648 +7n5r pdb Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor x-ray 1.55 A q06187 659 382..648 +7n5x pdb Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor x-ray 1.6 A q06187 659 382..648 +7n5y pdb Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase Inhibitor x-ray 1.85 A q06187 659 382..648 +7n8t pdb Crystal Structure of AMP-bound Human JNK2 x-ray 1.69 A p45984 424 13..356 +7n91 pdb P70 S6K1 IN COMPLEX WITH MSC2317067A-1 x-ray 3 A;B p23443;p23443 525;525 ; 86..409;86..409 +7n93 pdb P70 S6K1 IN COMPLEX WITH MSC2363318A-1 x-ray 2.74 A;B p23443;p23443 525;525 ; 86..409;86..409 +7n9g pdb Crystal structure of the Abl 1b Kinase domain in complex with Dasatinib and Imatinib x-ray 2.2 A;B;C p00519;p00519;p00519 1130;1130;1130 ;; 231..498;231..498;231..498 +7naa pdb Crystal structure of Mycobacterium tuberculosis H37Rv PknF kinase domain x-ray 2.75 A;B;C;D p9wi75;p9wi75;p9wi75;p9wi75 476;476;476;476 ;;; 11..367;11..367;11..367;11..367 +7nb1 pdb Crystal structure of human choline alpha in complex with an inhibitor x-ray 2.3 AAA;BBB p35790;p35790 457;457 ; 82..455;82..455 +7nb2 pdb Crystal structure of human choline alpha in complex with an inhibitor x-ray 2.4 AAA;BBB p35790;p35790 457;457 ; 82..455;82..455 +7nb3 pdb Crystal structure of human choline alpha in complex with an inhibitor x-ray 2 AAA;BBB p35790;p35790 457;457 ; 82..455;82..455 +7ncf pdb Crystal structure of HIPK2 in complex with MU135 (compound 21e) x-ray 2.72 A q9h2x6 1198 190..537 +7nfc pdb Cryo-EM structure of NHEJ super-complex (dimer) em 4.14 A;F p78527;p78527 4128;4128 ; 3657..4049;3657..4049 +7nfe pdb Cryo-EM structure of NHEJ super-complex (monomer) em 4.29 A p78527 4128 3657..4049 +7ng7 pdb Src kinase bound to eCF506 trapped in inactive conformation x-ray 1.5 A p12931 536 259..529 +7nh4 pdb Co-Crystal Structure of Akt1 in Complex with Covalent-Allosteric Akt Inhibitor 3 x-ray 2.3 A p31749 480 145..459 +7nh5 pdb Co-Crystal Structure of Akt1 in Complex with Covalent-Allosteric Akt Inhibitor 6 x-ray 1.9 A p31749 480 145..459 +7ni4 pdb Human ATM kinase domain with bound M4076 inhibitor em 3 A;B q13315;q13315 3056;3056 ; 2623..2974;2623..2974 +7ni5 pdb Human ATM kinase with bound inhibitor KU-55933 em 2.78 A;B q13315;q13315 3056;3056 ; 2623..2974;2623..2974 +7ni6 pdb Human ATM kinase with bound ATPyS em 2.8 A;B q13315;q13315 3056;3056 ; 2623..2974;2623..2974 +7nj0 pdb CryoEM structure of the human Separase-Cdk1-cyclin B1-Cks1 complex em 3.6 B p06493 297 1..291 +7nns pdb Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Momelotinib x-ray 2.14 B q04771 509 186..496 +7nqq pdb Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.943 A p28482 360 19..322 +7nqw pdb Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.775 A p28482 360 19..322 +7nr3 pdb Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.897 A p28482 360 19..322 +7nr5 pdb Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.766 A p28482 360 19..322 +7nr8 pdb Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.627 A p28482 360 19..322 +7nr9 pdb Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 x-ray 1.906 A p28482 360 19..322 +7nrb pdb Re-refinement of MK3-inhibitor complex x-ray 1.9 A q16644 382 36..343 +7nry pdb Re-refinement of MAPKAP kinase-2/inhibitor complex 3fyj x-ray 3.8 X p49137 400 59..369 +7nth pdb Structure of TAK1 in complex with compound 54 x-ray 1.97 A q15750 504 +7nti pdb Structure of TAK1 in complex with compound 22 x-ray 1.98 A o43318 606 14..292 +7nur pdb Structure of the Toxoplasma gondii kinase Ron13, kinase-dead mutant em 3.125 A s7vrx1 1375 331..774 +7nvr pdb Human Mediator with RNA Polymerase II Pre-initiation complex em 4.5 8 +7nwk pdb Crystal structure of CDK9-Cyclin T1 bound by compound 6 x-ray 2.81 A p50750 372 12..321 +7nxj pdb Crystal structure of human Cdk13/Cyclin K in complex with the inhibitor THZ531 x-ray 2.36 A;C q14004;q14004 1512;1512 ; 699..1002;699..1002 +7nxk pdb Crystal structure of human Cdk12/Cyclin K in complex with the inhibitor BSJ-01-175 x-ray 3 A;C q9nyv4;q9nyv4 1490;1490 ; 721..1024;721..1024 +7nzn pdb Structure of RET kinase domain bound to inhibitor JB-48 x-ray 2.39 A p07949 1114 699..1005 +7nzy pdb Crystal structure of human Casein Kinase I delta in complex with CGS-15943 x-ray 1.85 A;B;C;D p48730;p48730;p48730;p48730 415;415;415;415 ;;; 5..290;5..290;5..290;5..290 +7o2v pdb AURORA KINASE A IN COMPLEX WITH THE AUR-A/PDK1 INHIBITOR VI8 x-ray 3.1 A o14965 403 120..386 +7o7i pdb Crystal structure of the human HIPK3 kinase domain x-ray 2.5 A q9h422 1215 189..533 +7o7j pdb Crystal structure of the human HIPK3 kinase domain bound to abemaciclib x-ray 2.81 A q9h422 1215 189..533 +7o7k pdb Crystal structure of the human DYRK1A kinase domain bound to abemaciclib x-ray 1.82 A;B q13627;q13627 763;763 ; 147..489;147..489 +7o9y pdb Crystal structure of di-phosphorylated human CLK1 in complex with 4-(1H-indol-3-yl)pyrimidin-2-amine x-ray 1.66 A p49759 484 150..478 +7oa0 pdb Crystal structure of di-phosphorylated human CLK1 in complex with 5-(6,7-dichloro-1H-indol-3-yl)pyrimidin-4-amine x-ray 1.81 AAA p49759 484 150..478 +7oai pdb Crystal structure of pseudokinase CASK in complex with PFE-PKIS12 x-ray 2.3 A;B;C;D o14936;o14936;o14936;o14936 926;926;926;926 ;;; 7..292;7..292;7..292;7..292 +7oaj pdb Crystal structure of pseudokinase CASK in complex with compound 7 x-ray 1.93 A;B;C;D o14936;o14936;o14936;o14936 926;926;926;926 ;;; 7..292;7..292;7..292;7..292 +7oak pdb Crystal structure of pseudokinase CASK in complex with compound 26 x-ray 2.23 A;B;C;D o14936;o14936;o14936;o14936 926;926;926;926 ;;; 7..292;7..292;7..292;7..292 +7oal pdb Crystal structure of pseudokinase CASK in complex with compound 25 x-ray 2.17 A;B;C;D o14936;o14936;o14936;o14936 926;926;926;926 ;;; 7..292;7..292;7..292;7..292 +7oam pdb Kinase domain of MERTK in complex with compound 8 x-ray 2.65 A;B q12866;q12866 999;999 ; 578..872;578..872 +7ols pdb MerTK kinase domain with type 1.5 inhibitor containing a di-methyl pyrazole group x-ray 1.89 A q12866 999 578..872 +7olv pdb MerTK kinase domain with type 1.5 inhibitor containing a di-methyl, cyano pyrazole group x-ray 2.13 A q12866 999 578..872 +7olx pdb MerTK kinase domain with type 1.5 inhibitor containing a tri-methyl pyrazole group x-ray 1.98 A q12866 999 578..872 +7oov pdb Crystal structure of PIM1 in complex with ARC-1411 x-ray 1.96 A +7oow pdb Crystal structure of PIM1 in complex with ARC-1415 x-ray 1.95 A +7oox pdb Crystal structure of PIM1 in complex with ARC-3126 x-ray 1.97 A +7opg pdb Crystal structure of CLK1 in complex with compound 2 (CC513) x-ray 1.93 A;B;C p49759;p49759;p49759 484;484;484 ;; 150..478;150..478;150..478 +7opm pdb Phosphorylated ERK2 in complex with ORF45 x-ray 2.45 A +7opo pdb RSK2 N-terminal kinase domain in complex with ORF45 x-ray 2.75 A;C;E;G;I;K p51812;p51812;p51812;p51812;p51812;p51812 740;740;740;740;740;740 ;;;;; 66..390,402..717;66..390,402..717;66..390,402..717;66..390,402..717;66..390,402..717;66..390,402..717 +7ops pdb Crystal structure of haspin in complex with ZW282 (compound 2a) x-ray 2.38 A q8tf76 798 474..698 +7ote pdb Src Kinase Domain in complex with ponatinib x-ray 2.49 A;B p12931;p12931 536;536 ; 259..529;259..529 +7otm pdb Cryo-EM structure of DNA-PKcs in complex with NU7441 em 3.33 A p78527 4128 3657..4049 +7otp pdb DNA-PKcs in complex with ATPgammaS-Mg em 3.4 A p78527 4128 3657..4049 +7otv pdb DNA-PKcs in complex with wortmannin em 3.24 A p78527 4128 3657..4049 +7otw pdb DNA-PKcs in complex with AZD7648 em 2.99 A p78527 4128 3657..4049 +7oty pdb DNA-PKcs in complex with M3814 em 2.96 A p78527 4128 3657..4049 +7ovi pdb Protein kinase MKK7 in complex with phenethyltriazole-substituted pyrazolopyrimidine x-ray 1.95 A o14733 419 113..384 +7ovj pdb Protein kinase MKK7 in complex with difluoro-phenethyltriazole-substituted pyrazolopyrimidine x-ray 2.35 A o14733 419 113..384 +7ovk pdb Protein kinase MKK7 in complex with 5-bromo-2-hydroxyphenyl-substituted pyrazolopyrimidine x-ray 2.05 A o14733 419 113..384 +7ovl pdb Protein kinase MKK7 in complex with methoxycyclohexyl-substituted indazole x-ray 2.9 A o14733 419 113..384 +7ovm pdb Protein kinase MKK7 in complex with cyclobutyl-substituted indazole x-ray 2.9 A o14733 419 113..384 +7ovn pdb Protein kinase MKK7 in complex with tolyl-substituted indazole x-ray 2.9 A o14733 419 113..384 +7owg pdb human DEPTOR in a complex with mutant human mTORC1 A1459P em 4.7 B p42345 2549 2095..2451 +7oxb pdb Crystal structure of EGFR double mutant (T790M/L858R) in complex with compound 6. x-ray 2.56 A p00533 1210 708..1003 +7oy5 pdb Crystal structure of GSK3Beta in complex with ARN25068 x-ray 2.57 A;B p49841;p49841 420;420 ; 55..377;55..377 +7oy6 pdb Crystal structure of human DYRK1A in complex with ARN25068 x-ray 2.38 C q13627 763 147..489 +7ozb pdb FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 38. x-ray 1.71 AAA;BBB p11362;p11362 822;822 ; 468..754;468..754 +7ozd pdb FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 34. x-ray 1.82 AAA;BBB p11362;p11362 822;822 ; 468..754;468..754 +7ozf pdb FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 19. x-ray 1.82 AAA;BBB p11362;p11362 822;822 ; 468..754;468..754 +7ozy pdb FGFR2 kinase domain (residues 461-763) in complex with 38. x-ray 2.28 AAA;BBB p21802;p21802 821;821 ; 471..757;471..757 +7p1l pdb The MARK3 Kinase Domain Bound To AA-CS-1-008 x-ray 1.95 A;B p27448;p27448 753;753 ; 53..308;53..308 +7p3v pdb B-Raf V600E structure bound to a new inhibitor x-ray 2.37 A;B p15056;p15056 766;766 ; 449..717;449..717 +7p5z pdb Structure of a DNA-loaded MCM double hexamer engaged with the Dbf4-dependent kinase em 3.3 1 p06243 507 13..475 +7p6n pdb ROCK2 IN COMPLEX WITH COMPOUND 12 x-ray 3 A;B;C;D;E;F;G;H o75116;o75116;o75116;o75116;o75116;o75116;o75116;o75116 1388;1388;1388;1388;1388;1388;1388;1388 ;;;;;;; 89..412;89..412;89..412;89..412;89..412;89..412;89..412;89..412 +7p7f pdb Crystal structure of phosphorylated pT220 Casein Kinase I delta (CK1d), conformation 1 x-ray 1.96 A;B;C;D p48730;p48730;p48730;p48730 415;415;415;415 ;;; 5..290;5..290;5..290;5..290 +7p7g pdb Crystal structure of phosphorylated pT220 Casein Kinase I delta (CK1d), conformation 2 and 3 x-ray 1.7 A;B p48730;p48730 415;415 ; 5..290;5..290 +7p7h pdb Crystal structure of Casein Kinase I delta (CK1d) with alphaG-in conformation x-ray 2.4 A;B p48730;p48730 415;415 ; 5..290;5..290 +7pcd pdb HER2 IN COMPLEX WITH A COVALENT INHIBITOR x-ray 1.77 A p04626 1255 716..992 +7pe7 pdb cryo-EM structure of DEPTOR bound to human mTOR complex 2, overall refinement em 3.41 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +7pe8 pdb cryo-EM structure of DEPTOR bound to human mTOR complex 2, focussed on one protomer em 3.2 A p42345 2549 2095..2451 +7pe9 pdb cryo-EM structure of DEPTOR bound to human mTOR complex 2, DEPt-bound subset local refinement em 3.7 A p42345 2549 2095..2451 +7pea pdb cryo-EM structure of DEPTOR bound to human mTOR complex 1, overall refinement em 4.07 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +7peb pdb cryo-EM structure of DEPTOR bound to human mTOR complex 1, focussed on one protomer em 3.67 A p42345 2549 2095..2451 +7pec pdb cryo-EM structure of DEPTOR bound to human mTOR complex 1, DEPt-bound subset local refinement em 4.24 A p42345 2549 2095..2451 +7pg0 pdb Low resolution Cryo-EM structure of full-length insulin receptor bound to 3 insulin with visible ddm micelle, conf 1 em 7.6 A;B p06213;p06213 1382;1382 ; 996..1290;996..1290 +7pg2 pdb Low resolution Cryo-EM structure of full-length insulin receptor bound to 3 insulin, conf 1 em 6.7 A;B p06213;p06213 1382;1382 ; 996..1290;996..1290 +7pg3 pdb Low resolution Cryo-EM structure of the full-length insulin receptor bound to 3 insulin, conf 2 em 7.3 A;B p06213;p06213 1382;1382 ; 996..1290;996..1290 +7pg4 pdb Low resolution Cryo-EM structure of the full-length insulin receptor bound to 2 insulin, conf 3 em 9.1 A;B p06213;p06213 1382;1382 ; 996..1290;996..1290 +7pg5 pdb Crystal Structure of PI3Kalpha x-ray 2.20029 A p42336 1068 699..1060 +7pg6 pdb Crystal Structure of PI3Kalpha in complex with the inhibitor NVP-BYL719 x-ray 2.49944 A p42336 1068 699..1060 +7pi4 pdb FAK Protac GSK215 in complex with FAK and pVHL:ElonginC:ElonginB x-ray 2.24 DDD q05397 1052 409..693 +7pid pdb Protein kinase A catalytic subunit in complex with PKI5-24 and EN060 x-ray 1.496 A p25321 351 29..339 +7pie pdb Protein kinase A catalytic subunit in complex with PKI5-24 and EN068 x-ray 1.427 A p25321 351 29..339 +7pif pdb Protein kinase A catalytic subunit in complex with PKI5-24 and EN086 x-ray 1.395 A p25321 351 29..339 +7pig pdb Protein kinase A catalytic subunit in complex with PKI5-24 and EN088 x-ray 1.553 A p25321 351 29..339 +7pih pdb Protein kinase A catalytic subunit in complex with PKI5-24 and EN093 x-ray 1.374 A p25321 351 29..339 +7pns pdb Protein kinase A catalytic subunit in complex with PKI5-24 and EN081 x-ray 1.855 A p25321 351 29..339 +7pop pdb PI3 kinase delta in complex with 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide x-ray 2.491 A o35904 1043 677..1032 +7por pdb PI3 kinase delta in complex with N-[2-(2-fluoro-4-{[4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)pyridin-4-yl]-2-methoxy-5-(morpholin-4-yl)pyridine-3-sulfonamide x-ray 2.26 A o35904 1043 677..1032 +7pos pdb PI3 kinase delta in complex with 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-(5-{3-[4-(propan-2-yl)piperazin-1-yl]prop-1-yn-1-yl}pyridin-3-yl)pyridine-3-sulfonamide x-ray 2.493 A o35904 1043 677..1032 +7pot pdb PI3 kinase delta in complex with N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxypyridin-3-yl]benzenesulfonamide x-ray 2.391 A o35904 1043 677..1032 +7pqh pdb Cryo-EM structure of Saccharomyces cerevisiae TOROID (TORC1 Organized in Inhibited Domains). em 3.87 E;F;H;K p32600;p32600;p32600;p32600 2474;2474;2474;2474 ;;; 2034..2470;2034..2470;2034..2470;2034..2470 +7pqs pdb SRPK1 in complex with MSC2711186 x-ray 2.2 A;B q96sb4;q96sb4 655;655 ; 67..654;67..654 +7pqv pdb MEK1 IN COMPLEX WITH COMPOUND 7 x-ray 2.13 A q02750 393 63..365 +7psu pdb Structure of protein kinase CK2alpha mutant K198R associated with the Okur-Chung Neurodevelopmental Syndrome x-ray 1.77 A;B p68400;p68400 391;391 ; 5..328;5..328 +7pt6 pdb Structure of MCM2-7 DH complexed with Cdc7-Dbf4 in the presence of ATPgS, state III em 3.2 8;H ; ; ; ; +7pt7 pdb Structure of MCM2-7 DH complexed with Cdc7-Dbf4 in the presence of ADP:BeF3, state I em 3.8 8 +7pue pdb Human serum and glucocorticoid-regulated kinase 1 in complex with pyrazolopyridine inhibitor 3a x-ray 2.506 A o00141 431 74..401 +7pus pdb ERK5 in complex with Pyrrole Carboxamide scaffold x-ray 2.59 AAA q13164 816 48..356 +7pvu pdb Crystal structure of p38alpha C162S in complex with CAS2094511-69-8, P 1 21 1 x-ray 2.154 A;B p47811;p47811 360;360 ; 9..349;9..349 +7pw4 pdb Human SMG1-8-9 kinase complex bound to a SMG1 inhibitor em 3.27 A q96q15 3661 2070..2430 +7pw5 pdb Human SMG1-8-9 kinase complex with AlphaFold predicted SMG8 C-terminus, bound to a SMG1 inhibitor em 3.4 A q96q15 3661 2070..2430 +7pw6 pdb Human SMG1-8-9 kinase complex bound to a SMG1 inhibitor - SMG1 body em 3.05 A q96q15 3661 2070..2430 +7pw7 pdb Human SMG1-9 kinase complex bound to a SMG1 inhibitor em 3.59 A q96q15 3661 2070..2430 +7pw8 pdb Human SMG1-8-9 kinase complex bound to AMPPNP em 2.82 A q96q15 3661 2070..2430 +7pw9 pdb Human SMG1-9 kinase complex bound to AMPPNP em 3.12 A q96q15 3661 2070..2430 +7pwd pdb Structure of an inhibited GRK2-G-beta and G-gamma complex x-ray 2.6 A p25098 689 187..532 +7q4a pdb Toxoplasma gondii PRP4K kinase domain (L715F) bound to altiratinib x-ray 2.31 A;B s7ut92;s7ut92 928;928 ; 565..901;565..901 +7q52 pdb Crystal structure of S/T protein kinase PknG from Mycobacterium tuberculosis in complex with inhibitor L2W x-ray 2.35 AAA p9wi73 750 131..402 +7q6h pdb HUMAN JAK3 KINASE DOMAIN WITH 1-(4-((2-((1-methyl-1H-pyrazol-4-yl)amino)quinazolin-8-yl)amino)piperidin-1-yl)ethan-1-one x-ray 1.749 AAA p52333 1124 508..788,820..1097 +7q7c pdb Room temperature structure of the human Serine/Threonine Kinase 17B (STK17B/DRAK2) in complex with ADP at atmospheric pressure x-ray 2.85 A o94768 372 28..321 +7q7d pdb Room temperature structure of the human Serine/Threonine Kinase 17B (STK17B/DRAK2) in complex with ATP/ADP at 111 MPa helium gas pressure in a sapphire capillary x-ray 2.6 A o94768 372 28..321 +7q7e pdb Room temperature structure of the human Serine/Threonine Kinase 17B (STK17B/DRAK2) in complex with ATP/ADP at atmospheric pressure in a sapphire capillary after high helium gas pressure release x-ray 2.85 A o94768 372 28..321 +7q7i pdb JAK2 in complex with 4-{8-methoxy-2-[(1-methyl-1H-pyrazol-4-yl)amino]quinazolin-6-yl}phenol x-ray 1.78 A o60674 1132 522..814,842..1119 +7q7k pdb JAK2 in complex with 4-(2-amino-8-methoxyquinazolin-6-yl)phenol x-ray 1.61 A o60674 1132 522..814,842..1119 +7q7l pdb JAK2 in complex with 4-(2-amino-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol x-ray 1.97 A o60674 1132 522..814,842..1119 +7q7w pdb JAK2 in complex with 4-(2-{[5-(dimethylamino)pentyl]amino}-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol x-ray 1.85 A o60674 1132 522..814,842..1119 +7q8v pdb Crystal structure of TTBK1 in complex with VNG2.73 (compound 42) x-ray 2.13 A q5tcy1 1321 30..311 +7q8w pdb Crystal structure of TTBK1 in complex with VNG1.35 (compound 23) x-ray 2.02 A q5tcy1 1321 30..311 +7q8y pdb Crystal structure of TTBK2 in complex with VNG2.73 (compound 42) x-ray 1.6 A;B q6iq55;q6iq55 1244;1244 ; 17..298;17..298 +7q8z pdb Crystal structure of TTBK2 in complex with VNG1.33 (compound 27) x-ray 1.57 A;B q6iq55;q6iq55 1244;1244 ; 17..298;17..298 +7q90 pdb Crystal structure of TTBK2 in complex with VNG1.63 (compound 32) x-ray 1.6 A;B q6iq55;q6iq55 1244;1244 ; 17..298;17..298 +7qb2 pdb Pim1 in complex with (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide x-ray 2.53 A +7qfm pdb Pim1 in complex with (E)-4-((2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide x-ray 1.95 A +7qg1 pdb IRAK4 in complex with inhibitor x-ray 2.07 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +7qg2 pdb IRAK4 in complex with inhibitor x-ray 3.031 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +7qg3 pdb IRAK4 in complex with inhibitor x-ray 2.11 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +7qg5 pdb IRAK4 in complex with inhibitor x-ray 2.3 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +7qgb pdb H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE AT PH 6.5 x-ray 2.58 A p68400 391 5..328 +7qgc pdb H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE AT PH 5.5 x-ray 2.55 A p68400 391 5..328 +7qgd pdb H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE AT PH 8.5 x-ray 2.3 A p68400 391 5..328 +7qge pdb H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6,7,8-TETRABROMOBENZOTRIAZOLE (TBBt) AT PH 8.5 x-ray 2.27 A p68400 391 5..328 +7qgp pdb STK10 (LOK) bound to Macrocycle CKJB51 x-ray 1.9 A o94804 968 31..302 +7qhg pdb LIM domain kinase 2 (LIMK2) in complex with TH-470 x-ray 1.45 A;B p53671;p53671 638;638 ; 304..597;304..597 +7qhl pdb Crystal structure of Cyclin-dependent kinase 2/cyclin A in complex with 3,5,7-Substituted pyrazolo[4,3-d]pyrimidine inhibitor 24 x-ray 1.7 A;C p24941;p24941 298;298 ; 1..292;1..292 +7qhw pdb TTBK1 kinase domain in complex with inhibitor 29 x-ray 2.8 AAA;CCC q5tcy1;q5tcy1 1321;1321 ; 30..311;30..311 +7qq6 pdb GCN2 (EIF2ALPHA KINASE 4, E2AK4) IN COMPLEX WITH COMPOUND 1 (dovitinib) x-ray 2.8 A;B;C;D q9p2k8;q9p2k8;q9p2k8;q9p2k8 1649;1649;1649;1649 ;;; 336..550,589..1021;336..550,589..1021;336..550,589..1021;336..550,589..1021 +7qr9 pdb Crystal structure of CK1 delta in complex with PK-09-82 x-ray 2.3 A;B;C;D p48730;p48730;p48730;p48730 415;415;415;415 ;;; 5..290;5..290;5..290;5..290 +7qra pdb Crystal structure of CK1 delta in complex with VN725 x-ray 2.4 A;B;C;D p48730;p48730;p48730;p48730 415;415;415;415 ;;; 5..290;5..290;5..290;5..290 +7qrb pdb Crystal structure of CK1 delta in complex with PK-09-129 x-ray 2.6 A;B;C;D p48730;p48730;p48730;p48730 415;415;415;415 ;;; 5..290;5..290;5..290;5..290 +7que pdb The STK17A (DRAK1) Kinase Domain Bound to CKJB68 x-ray 2.4 A;B q9uee5;q9uee5 414;414 ; 60..328;60..328 +7quf pdb The STK17A (DRAK1) Kinase Domain Bound to CK156 x-ray 2.6 A;B q9uee5;q9uee5 414;414 ; 60..328;60..328 +7qux pdb Crystal structure of P7C8 bound to CK2alpha x-ray 1.48 A +7qwk pdb GCN2 (EIF2ALPHA KINASE 4, E2AK4) IN COMPLEX WITH COMPOUND 2 x-ray 2.3 A;B;C;D;E;F;G;H q9p2k8;q9p2k8;q9p2k8;q9p2k8;q9p2k8;q9p2k8;q9p2k8;q9p2k8 1649;1649;1649;1649;1649;1649;1649;1649 ;;;;;;; 336..550,589..1021;336..550,589..1021;336..550,589..1021;336..550,589..1021;336..550,589..1021;336..550,589..1021;336..550,589..1021;336..550,589..1021 +7r26 pdb PI3K delta in complex with SD5 x-ray 2.3 A o35904 1043 677..1032 +7r2b pdb PI3Kdelta in complex with an inhibitor x-ray 2.7 A o35904 1043 677..1032 +7r60 pdb BTK in complex with 18A x-ray 1.94 A q06187 659 382..648 +7r61 pdb BTK in complex with 25A x-ray 1.52 A q06187 659 382..648 +7r7k pdb Structure of Human Anaplastic Lymphoma Kinase Domain in complex with (4-[6-amino-5-[(1~{R})-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridyl]isoindolin-1-one) x-ray 1.831 A q9um73 1620 1089..1381 +7r7r pdb Structure of Human Anaplastic Lymphoma Kinase Domain in complex with ((2~{R})-2-[5-[6-amino-5-[(1~{R})-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridyl]-4-methyl-thiazol-2-yl]propane-1,2-diol) x-ray 1.935 A q9um73 1620 1089..1381 +7r9l pdb Crystal structure of HPK1 in complex with compound 2 x-ray 2.332 A q92918 833 14..444 +7r9n pdb Crystal structure of HPK1 in complex with GNE1858 x-ray 1.5 A;B q92918;q92918 833;833 ; 14..444;14..444 +7r9p pdb Crystal structure of HPK1 in complex with compound 14 x-ray 2.27 A;B q92918;q92918 833;833 ; 14..444;14..444 +7r9t pdb Crystal structure of HPK1 in complex with compound 17 x-ray 2 A;B q92918;q92918 833;833 ; 14..444;14..444 +7r9v pdb Structure of PIK3CA with covalent inhibitor 19 x-ray 2.69 A p42336 1068 699..1060 +7r9y pdb Structure of PIK3CA with covalent inhibitor 22 x-ray 2.85 A p42336 1068 699..1060 +7ree pdb High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to YM2-059 x-ray 1.38 A o60674 1132 522..814,842..1119 +7rn6 pdb High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to type-II inhibitor BBT594 x-ray 1.5 A o60674 1132 522..814,842..1119 +7rsj pdb Structure of the VPS34 kinase domain with compound 14 x-ray 1.881 A q8neb9 887 538..883 +7rsp pdb Structure of the VPS34 kinase domain with compound 14 x-ray 1.67 A;B q8neb9;q8neb9 887;887 ; 538..883;538..883 +7rsv pdb Structure of the VPS34 kinase domain with compound 5 x-ray 1.78 A;B q8neb9;q8neb9 887;887 ; 538..883;538..883 +7run pdb Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrrolo[2,3-d]pyrimidine inhibitor. x-ray 3.51 A;B p07949;p07949 1114;1114 ; 699..1005;699..1005 +7rwe pdb Crystal structure of CDK2 liganded with compound GPHR787 x-ray 1.59 A p24941 298 1..292 +7rwf pdb Crystal structure of CDK2 in complex with TW8672 x-ray 1.5 A p24941 298 1..292 +7rxo pdb Crystal structure of CDK2 liganded with compound WN333 x-ray 1.38 A p24941 298 1..292 +7s1n pdb N-Aromatic-Substituted Indazole Derivatives as Brain Penetrant and Orally Bioavailable JNK3 Inhibitors x-ray 2.11 A p53779 464 52..396 +7s25 pdb ROCK1 IN COMPLEX WITH LIGAND G4998 x-ray 2.337 A;B;C;D q13464;q13464;q13464;q13464 1354;1354;1354;1354 ;;; 73..413;73..413;73..413;73..413 +7s26 pdb ROCK1 IN COMPLEX WITH LIGAND G5018 x-ray 2.744 A;B;C;D q13464;q13464;q13464;q13464 1354;1354;1354;1354 ;;; 73..413;73..413;73..413;73..413 +7s3l pdb Structure of Bacillus subtilis CcrZ (previously called YtmP) x-ray 2.6 A c0spc1 269 6..231 +7s46 pdb PAK4cat (D440N/S474E) in complex with Integrin beta5 760-770 peptide x-ray 2.1 A o96013 591 323..578 +7s47 pdb Integrin beta5(743-774)-linker-PAK4cat(D440N/S474E) x-ray 2 A o96013 591 323..578 +7s48 pdb PAK4cat in complex with Integrin beta5 760-770 peptide x-ray 1.9 A o96013 591 323..578 +7s4t pdb Crystal structure of CDK2 liganded with compound EF2252 x-ray 1.91 A p24941 298 1..292 +7s6u pdb Leishmania infantum Glycogen Synthase Kinase 3 beta bound to AZD5438 x-ray 1.74 A a4hxq3 355 16..318 +7s6v pdb Leishmania infantum Glycogen Synthase Kinase 3 beta bound to CGP60474 x-ray 1.66 A a4hxq3 355 16..318 +7s7a pdb Crystal structure of CDK2 liganded with compound EF3019 x-ray 1.7 A p24941 298 1..292 +7s84 pdb Crystal structure of CDK2 liganded with compound TW8972 x-ray 2 A p24941 298 1..292 +7s85 pdb Crystal structure of CDK2 liganded with compound WN316 x-ray 1.98 A p24941 298 1..292 +7s9x pdb Crystal structure of CDK2 liganded with compound WN378 x-ray 1.69 A p24941 298 1..292 +7sa0 pdb Crystal structure of CDK2 liganded with compound EF4195 x-ray 1.59 A p24941 298 1..292 +7sgl pdb DNA-PK complex of DNA end processing em 3 A p78527 4128 3657..4049 +7shq pdb Structure of a functional construct of eukaryotic elongation factor 2 kinase in complex with calmodulin. x-ray 2.34 A o00418 725 78..329 +7shv pdb Crystal structure of BRAF kinase domain bound to GDC0879 x-ray 2.88 A;B p15056;p15056 766;766 ; 449..717;449..717 +7si1 pdb Crystal structure of apo EGFR kinase domain x-ray 1.6 A p00533 1210 708..1003 +7sic pdb Human ATM Dimer em 2.51 A;B q13315;q13315 3056;3056 ; 2623..2974;2623..2974 +7sid pdb Human ATM Dimer Bound to Nbs1 em 2.53 A;C q13315;q13315 3056;3056 ; 2623..2974;2623..2974 +7siu pdb Crystal structure of HPK1 (MAP4K1) complex with inhibitor A-745 x-ray 1.786 A;B q92918;q92918 833;833 ; 14..444;14..444 +7sj3 pdb Structure of CDK4-Cyclin D3 bound to abemaciclib x-ray 2.51 A p11802 303 3..297 +7sl1 pdb Full-length insulin receptor bound with site 1 binding deficient mutant insulin (A-V3E) em 3.4 A;B p15208;p15208 1372;1372 ; 1000..1285;1000..1285 +7sl2 pdb Full-length insulin receptor bound with site 2 binding deficient mutant insulin (A-L13R) -- asymmetric conformation em 3.6 A;B p15208;p15208 1372;1372 ; 1000..1285;1000..1285 +7sl3 pdb Full-length insulin receptor bound with site 2 binding deficient mutant insulin (A-L13R) -- symmetric conformation em 3.4 A;B p15208;p15208 1372;1372 ; 1000..1285;1000..1285 +7sl4 pdb Full-length insulin receptor bound with site 2 binding deficient mutant insulin (B-L17R) -- asymmetric conformation em 5 A;B p15208;p15208 1372;1372 ; 1000..1285;1000..1285 +7sl6 pdb Full-length insulin receptor bound with site 2 binding deficient mutant insulin (B-L17R) -- symmetric conformation em 3.7 A;B p15208;p15208 1372;1372 ; 1000..1285;1000..1285 +7sl7 pdb Full-length insulin receptor bound with both site 1 binding deficient mutant insulin (A-V3E) and site 2 binding deficient mutant insulin (A-L13R) em 3.1 A;B p15208;p15208 1372;1372 ; 1000..1285;1000..1285 +7sqm pdb Discovery and Preclinical Pharmacology of INE963, A Potent and Fast-Acting Blood-Stage Antimalarial with a High Barrier to Resistance and Potential for Single-Dose Cure in Uncomplicated Malaria x-ray 1.78 A q8tf76 798 474..698 +7sth pdb Full-length insulin receptor bound with unsaturated insulin WT (2 insulin bound) symmetric conformation em 3.5 A;B p15208;p15208 1372;1372 ; 1000..1285;1000..1285 +7sti pdb Full-length insulin receptor bound with unsaturated insulin WT (1 insulin bound) asymmetric conformation em 4.9 A;B p15208;p15208 1372;1372 ; 1000..1285;1000..1285 +7stj pdb Full-length insulin receptor bound with unsaturated insulin WT (2 insulins bound) asymmetric conformation (Conformation 1) em 4.4 A;B p15208;p15208 1372;1372 ; 1000..1285;1000..1285 +7stk pdb Full-length insulin receptor bound with unsaturated insulin WT (2 insulins bound) asymmetric conformation (Conformation 2) em 4 A;B p15208;p15208 1372;1372 ; 1000..1285;1000..1285 +7su3 pdb CryoEM structure of DNA-PK complex VII em 3.3 A p78527 4128 3657..4049 +7sud pdb CryoEM structure of DNA-PK complex VIII em 3.6 A p78527 4128 3657..4049 +7suf pdb Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 06 x-ray 1.48 A o14757 476 6..317 +7sug pdb Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 09 x-ray 1.48 A o14757 476 6..317 +7suh pdb Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 15 x-ray 2.46 A o14757 476 6..317 +7sui pdb Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 22 x-ray 2.119 A o14757 476 6..317 +7suj pdb Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 24 x-ray 2.299 A;B o14757;o14757 476;476 ; 6..317;6..317 +7sxf pdb BIO-2895 (BRD0705) bound GSK3alpha-axin complex x-ray 1.94 A p49840 483 119..436 +7sxg pdb BIO-8546 bound GSK3alpha-axin complex x-ray 2.4 A p49840 483 119..436 +7sxh pdb BIO-8546 bound GSK3beta-axin complex x-ray 2.09 A p49841 420 55..377 +7sxj pdb BIO-2895 (BRD0705) bound GSK3beta-axin complex x-ray 1.85 A p49841 420 55..377 +7syd pdb "Cryo-EM structure of the extracellular module of the full-length EGFR bound to EGF ""tips-juxtaposed"" conformation" em 3.1 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +7sye pdb "Cryo-EM structure of the extracellular module of the full-length EGFR bound to EGF. ""tips-separated"" conformation" em 3.3 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +7sz0 pdb "Cryo-EM structure of the extracellular module of the full-length EGFR L834R bound to EGF. ""tips-juxtaposed"" conformation" em 3.3 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +7sz1 pdb "Cryo-EM structure of the extracellular module of the full-length EGFR L834R bound to EGF. ""tips-separated"" conformation" em 3.4 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +7sz5 pdb "Cryo-EM structure of the extracellular module of the full-length EGFR bound to TGF-alpha ""tips-separated"" conformation" em 3.6 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +7sz7 pdb "Cryo-EM structure of the extracellular module of the full-length EGFR bound to TGF-alpha. ""tips-juxtaposed"" conformation" em 3.4 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +7sza pdb Crystal Structure Analysis of human PRPK complex with a compound x-ray 1.9 A;C q96s44;q96s44 253;253 ; 36..225;36..225 +7szb pdb Crystal Structure Analysis of human PRPK complex with a compound x-ray 2.02 A;C q96s44;q96s44 253;253 ; 36..225;36..225 +7szc pdb Crystal Structure Analysis of human PRPK complex with a compound x-ray 1.71 A;C q96s44;q96s44 253;253 ; 36..225;36..225 +7szd pdb Crystal Structure Analysis of human PRPK complex with a compound x-ray 2.05 A;C q96s44;q96s44 253;253 ; 36..225;36..225 +7szr pdb NIK bound to inhibitor G02792917 x-ray 2.8 A;B q9wul6;q9wul6 942;942 ; 407..656;407..656 +7szw pdb JAK2 JH2 in complex with JAK249 x-ray 1.90646 A o60674 1132 522..814,842..1119 +7t0p pdb JAK2 JH2 IN COMPLEX WITH JAK315 x-ray 2.04 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +7t1t pdb JAK2 JH2 IN COMPLEX WITH JAK292 x-ray 2.08 A o60674 1132 522..814,842..1119 +7t3x pdb Structure of unphosphorylated Pediculus humanus (Ph) PINK1 D334A mutant x-ray 3.53 A e0w1i1 575 151..477 +7t4i pdb Crystal Structure of wild type EGFR in complex with TAK-788 x-ray 2.61 A p00533 1210 708..1003 +7t4j pdb Crystal Structure of EGFR_D770_N771insNPG/V948R in complex with TAK-788 x-ray 2.2 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +7t4k pdb Structure of dimeric phosphorylated Pediculus humanus (Ph) PINK1 with kinked alpha-C helix in chain B em 3.25 A;B e0w1i1;e0w1i1 575;575 ; 151..477;151..477 +7t4l pdb Structure of dimeric phosphorylated Pediculus humanus (Ph) PINK1 with extended alpha-C helix in chain B em 3.28 A;B e0w1i1;e0w1i1 575;575 ; 151..477;151..477 +7t4m pdb Structure of dodecameric unphosphorylated Pediculus humanus (Ph) PINK1 D357A mutant em 2.48 A;B;C;D;E;F;G;H;I;J;K;L e0w1i1;e0w1i1;e0w1i1;e0w1i1;e0w1i1;e0w1i1;e0w1i1;e0w1i1;e0w1i1;e0w1i1;e0w1i1;e0w1i1 575;575;575;575;575;575;575;575;575;575;575;575 ;;;;;;;;;;; 151..477;151..477;151..477;151..477;151..477;151..477;151..477;151..477;151..477;151..477;151..477;151..477 +7t4n pdb Structure of dimeric unphosphorylated Pediculus humanus (Ph) PINK1 D357A mutant em 2.35 A;B e0w1i1;e0w1i1 575;575 ; 151..477;151..477 +7t4t pdb Crystal Structure of cGMP-dependent Protein Kinase x-ray 2.08 A;B q13976;q13976 671;671 ; 354..660;354..660 +7t4u pdb Crystal Structure of cGMP-dependent Protein Kinase x-ray 1.99 A;B q13976;q13976 671;671 ; 354..660;354..660 +7t4v pdb Crystal Structure of cGMP-dependent Protein Kinase x-ray 2.28 A;B q13976;q13976 671;671 ; 354..660;354..660 +7t4w pdb Crystal Structure of cGMP-dependent Protein Kinase x-ray 2.23 A;B q13976;q13976 671;671 ; 354..660;354..660 +7t6f pdb Structure of active Janus Kinase (JAK) dimer complexed with cytokine receptor intracellular domain em 3.6 A;B p52332;p52332 1153;1153 ; 565..851,871..1145;565..851,871..1145 +7tan pdb Structure of VRK1 C-terminal tail bound to nucleosome core particle em 3 K;L q99986;q99986 396;396 ; 31..340;31..340 +7teu pdb Crystal structure of JAK2 JH1 with type II inhibitor YLIU-04-105-1 x-ray 1.45 A o60674 1132 522..814,842..1119 +7tnh pdb Crystal structure of CSF1R kinase domain in complex with DP-6233 x-ray 2.7 A p07333 972 551..909 +7tvd pdb Crystal structure of the kinase domain of EGFR exon-19 (del-747-749) mutant x-ray 2.96 A p00533 1210 708..1003 +7tyj pdb Cryo-EM Structure of insulin receptor-related receptor (IRR) in apo-state captured at pH 7. The 3D refinement was focused on one of two halves with C1 symmetry applied em 3.3 A;B p14616;p14616 1297;1297 ; 952..1244;952..1244 +7tyk pdb Cryo-EM Structure of insulin receptor-related receptor (IRR) in apo-state captured at pH 7. The 3D refinement was applied with C2 symmetry em 3.5 A;B p14616;p14616 1297;1297 ; 952..1244;952..1244 +7tym pdb Cryo-EM Structure of insulin receptor-related receptor (IRR) in active-state captured at pH 9. The 3D refinement was applied with C2 symmetry em 3.4 A;B p14616;p14616 1297;1297 ; 952..1244;952..1244 +7tyr pdb Cryo-EM structure of the basal state of the Artemis:DNA-PKcs complex (see COMPND 13/14) em 3.33 A p78527 4128 3657..4049 +7tz7 pdb PI3K alpha in complex with an inhibitor x-ray 2.41 A p42336 1068 699..1060 +7tzo pdb The apo structure of human mTORC2 complex em 3.28 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +7u2z pdb Crystal structure of human GSK3B in complex with G12 x-ray 2.21 A;B p49841;p49841 420;420 ; 55..377;55..377 +7u31 pdb Crystal structure of human GSK3B in complex with G5 x-ray 2.38 A;B p49841;p49841 420;420 ; 55..377;55..377 +7u33 pdb Crystal structure of human GSK3B in complex with ARN9133 x-ray 2.6 A;B p49841;p49841 420;420 ; 55..377;55..377 +7u36 pdb Crystal structure of human GSK3B in complex with ARN1484 x-ray 2.75 A;B p49841;p49841 420;420 ; 55..377;55..377 +7u98 pdb EGFR(T790M/V948R) in complex with a macrocyclic inhibitor x-ray 3.42 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +7u99 pdb EGFR kinase in complex with a macrocyclic inhibitor x-ray 2.5 A p00533 1210 708..1003 +7u9a pdb EGFR in complex with a macrocyclic inhibitor x-ray 2.6 A p00533 1210 708..1003 +7udp pdb Crystal structure of COQ8A-CA157 inhibitor complex in space group C2 x-ray 2.01 A q8ni60 647 315..522 +7udq pdb Crystal structure of COQ8A-CA157 inhibitor complex in space group P1 x-ray 1.9 A;B q8ni60;q8ni60 647;647 ; 315..522;315..522 +7ug1 pdb CDK2 liganded with para chloro ANS x-ray 1.84 A p24941 298 1..292 +7ugb pdb Crystal structure of rat ERK2 complexed with docking peptide from ISG20 x-ray 1.9 A p63086 358 17..320 +7uiq pdb Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and Tiam1 x-ray 3.11 A;B q9uqm7;q9uqm7 478;478 ; 9..272;9..272 +7uir pdb Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and Tiam1 in complex with ATP x-ray 3.1 A;B q9uqm7;q9uqm7 478;478 ; 9..272;9..272 +7uis pdb Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D) x-ray 2.58 A q9uqm7 478 9..272 +7ujp pdb Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B x-ray 2.56 A;B q9uqm7;q9uqm7 478;478 ; 9..272;9..272 +7ujq pdb Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B x-ray 2.25 A;B q9uqm7;q9uqm7 478;478 ; 9..272;9..272 +7ujr pdb Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B x-ray 1.95 A q9uqm7 478 9..272 +7ujs pdb Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B in complex with ADP x-ray 2.75 A q9uqm7 478 9..272 +7ujt pdb Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D) in complex with ATP x-ray 2.1 A q9uqm7 478 9..272 +7ujx pdb Structure of cAMP-dependent protein kinase using a MD-MX procedure, produced using 2.4 Angstrom data x-ray 2.4 E p05132 351 28..339 +7ukv pdb Wild type EGFR in complex with Lazertinib (YH25448) x-ray 2.4 A p00533 1210 708..1003 +7ukw pdb EGFR(T790M/V948R) in complex with Lazertinib (YH25448) x-ray 2.6 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +7ukz pdb CDK11 in complex with small molecule inhibitor OTS964 x-ray 2.6 A;B;C;D;E;F p21127;p21127;p21127;p21127;p21127;p21127 795;795;795;795;795;795 ;;;;; 431..730;431..730;431..730;431..730;431..730;431..730 +7umb pdb NanoBRET tracer Tram-bo bound to a KSR2-MEK1 complex x-ray 3.231 B;C q6vab6;q02750 950;393 ; 642..928;63..365 +7uos pdb Structure of WNK1 inhibitor complex x-ray 2.9 A q9jih7 2126 226..480 +7up4 pdb Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 20 (co-crystal) x-ray 3 A;B o75582;o75582 802;802 ; 46..397,429..703;46..397,429..703 +7up5 pdb Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 23 (co-crystal) x-ray 2.8 A;B o75582;o75582 802;802 ; 46..397,429..703;46..397,429..703 +7up6 pdb Crystal structure of C-terminal domain of MSK1 in complex with in covalently bound literature RSK2 inhibitor pyrrolopyrimidine cyanoacrylamide compound 25 (co-crystal) x-ray 2.6 A o75582 802 46..397,429..703 +7up7 pdb Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound with literature RSK2 inhibitor indazole cyanoacrylamide compound 26 (soak) x-ray 2.8 A;B o75582;o75582 802;802 ; 46..397,429..703;46..397,429..703 +7up8 pdb Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 27 (co-crystal) x-ray 2.9 A;B o75582;o75582 802;802 ; 46..397,429..703;46..397,429..703 +7upm pdb Tribbles (TRIB2) pseudokinase bound to nanobody Nb4.103 x-ray 2.7 A +7uxc pdb cryo-EM structure of the mTORC1-TFEB-Rag-Ragulator complex with symmetry expansion em 3.2 A p42345 2549 2095..2451 +7uxh pdb cryo-EM structure of the mTORC1-TFEB-Rag-Ragulator complex em 3.2 A;C p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +7uxi pdb Structure of CDK2 in complex with FP19711, a Helicon Polypeptide x-ray 2.07 A +7uxk pdb Structure of CDK2 in complex with FP24322, a Helicon Polypeptide x-ray 2.63 A +7uy0 pdb Crystal structure of human Fgr tyrosine kinase in complex with A-419259 x-ray 2.55 A;B p09769;p09769 529;529 ; 253..521;253..521 +7uy3 pdb Crystal structure of human Fgr tyrosine kinase in complex with TL02-59 x-ray 2.99 A p09769 529 253..521 +7uyr pdb Crystal structure of TYK2 kinase domain in complex with compound 12 x-ray 2.15 A p29597 1187 576..879,887..1166 +7uys pdb Crystal structure of TYK2 kinase domain in complex with compound 16 x-ray 2.15 A p29597 1187 576..879,887..1166 +7uyt pdb Crystal structure of TYK2 kinase domain in complex with compound 25 x-ray 2.14 A p29597 1187 576..879,887..1166 +7uyu pdb Crystal structure of TYK2 kinase domain in complex with compound 30 x-ray 2.05 A p29597 1187 576..879,887..1166 +7uyv pdb Crystal structure of JAK3 kinase domain in complex with compound 25 x-ray 2.15 A;B;C;D p52333;p52333;p52333;p52333 1124;1124;1124;1124 ;;; 508..788,820..1097;508..788,820..1097;508..788,820..1097;508..788,820..1097 +7uyw pdb Crystal structure of JAK2 kinase domain in complex with compound 30 x-ray 2.51 A o60674 1132 522..814,842..1119 +7v0g pdb Structure of cAMP-dependent protein kinase using a MD-MX procedure, produced using 1.63 Angstrom data x-ray 1.63 E p05132 351 28..339 +7v29 pdb Crystal structure of FGFR4 with a dual-warhead covalent inhhibitor x-ray 1.983 A;B p22455;p22455 802;802 ; 458..743;458..743 +7v3r pdb Crystal structure of CMET in complex with a novel inhibitor x-ray 1.7 A p08581 1390 1079..1341 +7v3s pdb Crystal structure of CMET in complex with a novel inhibitor x-ray 1.9 A p08581 1390 1079..1341 +7v3v pdb Cryo-EM structure of MCM double hexamer bound with DDK in State I em 2.9 H p06243 507 13..475 +7vbt pdb Crystal structure of RIOK2 in complex with CQ211 x-ray 2.54001 A;B q9bvs4;q9bvs4 552;552 ; 97..272;97..272 +7vdp pdb The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 1 x-ray 2.09 A;B q00535;q00535 292;292 ; 1..290;1..290 +7vdq pdb The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 7 x-ray 2.91 A;B q00535;q00535 292;292 ; 1..290;1..290 +7vdr pdb The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 13 x-ray 2.55 A;B q00535;q00535 292;292 ; 1..290;1..290 +7vds pdb The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 24 x-ray 3.05 A;B q00535;q00535 292;292 ; 1..290;1..290 +7vjl pdb The crystal structure of FGFR4 kinase domain in complex with N-(5-cyano-4-((2-methoxyethyl)amino)pyridin-2-yl)-7-(2,2,2-trifluoroacetyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide x-ray 2.90017 A;B p22455;p22455 802;802 ; 458..743;458..743 +7vkm pdb Crystal structure of TrkA (G595R) kinase domain x-ray 2.55 A p04629 796 494..779 +7vkn pdb Crystal structure of TrkA (G595R) kinase with repotrectinib x-ray 2.7 A p04629 796 494..779 +7vko pdb Crystal structure of TrkA kinase with repotrectinib x-ray 2.9 A p04629 796 494..779 +7vnx pdb Crystal structure of TkArkI x-ray 1.801 A q5jdq4 216 9..155 +7vra pdb The crystal structure of EGFR T790M/C797S with the inhibitor HC5476 x-ray 2.41 A p00533 1210 708..1003 +7vre pdb The crystal structure of EGFR T790M/C797S with the inhibitor HCD2892 x-ray 2.507 A p00533 1210 708..1003 +7vsy pdb Pim1 with N82K mutation x-ray 2.141 A p11309 313 36..296 +7vto pdb The crystal structure of PAK1 with the inhibitor GW8510 x-ray 2.59 A;B q13153;q13153 545;545 ; 261..522;261..522 +7vvy pdb TRA module of NuA4 em 3.1 L p38811 3744 3307..3703 +7vvz pdb NuA4 bound to the nucleosome em 8.8 L p38811 3744 3307..3703 +7w15 pdb Crystal Structure of MPH-E in complex with GTP and Erythromycin x-ray 1.77 A;B a5y459;a5y459 294;294 ; 31..242;31..242 +7w19 pdb Crystal Structure of Acinetobacter baumannii MPH-E x-ray 1.9 A;B a5y459;a5y459 294;294 ; 31..242;31..242 +7w1a pdb Crystal Structure of MPH-E in complex with GMP and Azithromycin x-ray 2.17 A;B a5y459;a5y459 294;294 ; 31..242;31..242 +7w5c pdb Crystal structure of Mitogen Activated Protein Kinase 4 (MPK4) from Arabidopsis thaliana x-ray 2.201 A;Q q39024;q94a06 376;354 ; 46..336;60..334 +7w5o pdb Crystal structure of ERK2 with an allosteric inhibitor x-ray 2.35 A;B p28482;p28482 360;360 ; 19..322;19..322 +7w7x pdb The crystal structure of human abl1 kinase domain in complex with ABL1-A11 x-ray 2.00001 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +7w7y pdb The crystal structure of human abl1 kinase domain in complex with ABL2-A5 x-ray 2.20003 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +7wcl pdb Crystal structure of FGFR1 kinase domain with Pemigatinib x-ray 2.495 A;B p11362;p11362 822;822 ; 468..754;468..754 +7wct pdb Crystal structure of FGFR4 kinase domain with 7v x-ray 2.106 A p22455 802 458..743 +7wcw pdb Crystal structure of FGFR4(V550L) kinase domain with 7v x-ray 2.317 A p22455 802 458..743 +7wcx pdb Crystal structure of FGFR4(V550M) kinase domain with 7v x-ray 2.175 A p22455 802 458..743 +7wf5 pdb c-Src in complex with ponatinib x-ray 1.798 A;B p00523;p00523 533;533 ; 256..526;256..526 +7wj6 pdb Crystal Structure of the Kinase Domain of a Class III Lanthipeptide Synthetase CurKC x-ray 2.55 A;B d1abx1;d1abx1 866;866 ; 224..426;224..426 +7wj7 pdb Crystal Structure of the Kinase Domain with Adenosine of a Class III Lanthipeptide Synthetase CurKC x-ray 2.55 A;B d1abx1;d1abx1 866;866 ; 224..426;224..426 +7wtt pdb Cryo-EM structure of a human pre-40S ribosomal subunit - State RRP12-A1 (with CK1) em 3.1 a p48729 337 12..298 +7wu0 pdb Cryo-EM structure of a human pre-40S ribosomal subunit - State RRP12-B3 em 3.3 v q9bvs4 552 97..272 +7wzr pdb Cryo-EM structure of Mec1-HU em 4.7 C;F p38111;p38111 2368;2368 ; 2040..2367;2040..2367 +7wzw pdb Cryo-EM structure of MEC1-DDC2-MMS em 4 E;F p38111;p38111 2368;2368 ; 2040..2367;2040..2367 +7x4h pdb Crystal structure of CK2a1 complexed with AG1112 x-ray 1.77 A p68400 391 5..328 +7x4u pdb Crystal structure of ERK2 with an allosteric inhibitor 2 x-ray 1.98 A p28482 360 19..322 +7xaf pdb The crystal structure of TrkA kinase in complex with 4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo- tetradecaphan-2-yne-45-carboxamide x-ray 3.00118 A p04629 796 494..779 +7xbi pdb The crystal structure of human TrkA kinase bound to the inhibitor x-ray 2.16 A p04629 796 494..779 +7xbr pdb Crystal structure of phosphorylated AtMKK5 x-ray 3.2 A;B;C;D;E;F;G;H q8rxg3;q8rxg3;q8rxg3;q8rxg3;q8rxg3;q8rxg3;q8rxg3;q8rxg3 348;348;348;348;348;348;348;348 ;;;;;;; 68..344;68..344;68..344;68..344;68..344;68..344;68..344;68..344 +7xc1 pdb Crystal structure of ERK2 with an allosteric inhibitor 3 x-ray 2.09 A;B p28482;p28482 360;360 ; 19..322;19..322 +7xdv pdb Crystal structure of a receptor like kinase from Arabidopsis x-ray 1.97 A;B q9scz4;q9scz4 895;895 ; 511..809;511..809 +7xdw pdb Crystal structure of a receptor like kinase from Arabidopsis x-ray 1.926 A;B q9scz4;q9scz4 895;895 ; 511..809;511..809 +7xdx pdb Crystal structure of a receptor like kinase from Arabidopsis x-ray 2.23 A;B q9scz4;q9scz4 895;895 ; 511..809;511..809 +7xdy pdb Crystal structure of a receptor like kinase from Arabidopsis x-ray 2.28 A;B q9scz4;q9scz4 895;895 ; 511..809;511..809 +7xhy pdb Crystal structure of MerTK Kinase domain with BMS794833 x-ray 2.16 A q12866 999 578..872 +7xlp pdb MEK1 bound to DS03090629 x-ray 2.1 A q02750 393 63..365 +7xmk pdb Crystal structure of human RIPK1 kinase domain in complex with compound SKLB923 x-ray 2.376 A;B q13546;q13546 671;671 ; 6..286;6..286 +7xnc pdb MEK1 bound to DS94070624 x-ray 2.1 A q02750 393 63..365 +7xqk pdb The Crystal Structure of CDK3 and CyclinE1 Complex from Biortus. x-ray 2.25 A p08515 218 +7xsv pdb Crystal Structures of PIM1 in Complex with Macrocyclic Compound H3 x-ray 2.66 A p11309 313 36..296 +7xyh pdb Crystal structure of CK2a2 complexed with AG1112 x-ray 2.04 A;B p19784;p19784 350;350 ; 13..330;13..330 +7xzq pdb Crystal structure of TNIK-thiopeptide TP1 complex x-ray 2.09 A +7xzr pdb Crystal structure of TNIK-AMPPNP-thiopeptide TP15 complex x-ray 2.26 A;B ; ; ; ; +7y1g pdb Crystal structure of human PRKACA complexed with DS01080522 x-ray 2.3 A;B p17612;p17612 351;351 ; 30..339;30..339 +7y4t pdb Crystal structure of cMET kinase domain bound by compound 9I x-ray 2.16 A p08581 1390 1079..1341 +7y4u pdb Crystal structure of cMET kinase domain bound by compound 9Y x-ray 2.26 A p08581 1390 1079..1341 +7yaw pdb Crystal structure of ZAK in complex with compound YH-180 x-ray 2.1 A;B;C;D q9nyl2;q9nyl2;q9nyl2;q9nyl2 800;800;800;800 ;;; 8..260;8..260;8..260;8..260 +7yaz pdb Crystal structure of ZAK in complex with compound YH-186 x-ray 2.54 A q9nyl2 800 8..260 +7ybo pdb Crystal structure of FGFR4 kinase domain with 10z x-ray 2.307 A p22455 802 458..743 +7ybp pdb Crystal structure of FGFR4(V550L) kinase domain with 10z x-ray 2.243 A p22455 802 458..743 +7ybx pdb Crystal structure of FGFR4(V550M) kinase domain with 10z x-ray 2.233 A p22455 802 458..743 +7yc1 pdb Crystal structure of FGFR4 kinase domain with 10d x-ray 2.535 A p22455 802 458..743 +7yc3 pdb Crystal structure of FGFR4 kinase domain with 10t x-ray 1.987 A p22455 802 458..743 +7yc9 pdb Co-crystal structure of BTK kinase domain with inhibitor x-ray 1.4 A q06187 659 382..648 +7ydx pdb Crystal structure of human RIPK1 kinase domain in complex with compound RI-962 x-ray 2.642 A;B q13546;q13546 671;671 ; 6..286;6..286 +7yfn pdb Core module of the NuA4 complex in S. cerevisiae em 3.8 T p38811 3744 3307..3703 +7yfp pdb The NuA4 histone acetyltransferase complex from S. cerevisiae em 4 T p38811 3744 3307..3703 +7yl1 pdb Crystal structure of JNK3 in complex with a fragment molecule x-ray 2.48 A p53779 464 52..396 +7z1f pdb Crystal structure of GSK3b in complex with CX-4945 x-ray 3 A;B p49841;p49841 420;420 ; 55..377;55..377 +7z1g pdb Crystal structure of nonphosphorylated (Tyr216) GSK3b in complex with CX-4945 x-ray 2.85 A p49841 420 55..377 +7z37 pdb Structure of the RAF1-HSP90-CDC37 complex (RHC-II) em 3.67 CP1 p04049 648 344..611 +7z38 pdb Structure of the RAF1-HSP90-CDC37 complex (RHC-I) em 3.16 C p04049 648 344..611 +7z39 pdb Structure of Belumosudil bound to CK2alpha x-ray 1.6 A p68400 391 5..328 +7z4v pdb Structure of Serine-Threonine kinase STK25 in complex with compound x-ray 1.644 A o00506 426 20..329 +7z5n pdb Crystal structure of DYRK1A in complex with CX-4945 x-ray 2.77 A;B;C;D;E;F;G;H q13627;q13627;q13627;q13627;q13627;q13627;q13627;q13627 763;763;763;763;763;763;763;763 ;;;;;;; 147..489;147..489;147..489;147..489;147..489;147..489;147..489;147..489 +7z5w pdb ROS1 with AstraZeneca ligand 1 x-ray 2.254 A;B p08922;p08922 2347;2347 ; 1935..2215;1935..2215 +7z5x pdb ROS1 with AstraZeneca ligand 2 x-ray 2.035 A;B p08922;p08922 2347;2347 ; 1935..2215;1935..2215 +7z61 pdb Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 18) x-ray 2.738 A p48736 1102 728..1089 +7z6i pdb Crystal structure of p38alpha C162S in complex with SB20358 and CAS 2094667-81-7 (behind catalytic site; Y35 in), P 21 21 21 x-ray 2.25 AAA p47811 360 9..349 +7z6u pdb Pim1 in complex with (E)-4-((6-amino-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide x-ray 2.28 A +7z74 pdb PI3KC2a core in complex with PITCOIN2 x-ray 2.5 A q61194 1686 1042..1391 +7z75 pdb PI3KC2a core in complex with PITCOIN3 x-ray 2.59 A q61194 1686 1042..1391 +7z87 pdb DNA-PK in the active state em 2.91 A p78527 4128 3657..4049 +7z88 pdb DNA-PK in the intermediate state em 3.33 A p78527 4128 3657..4049 +7z9t pdb Crystal structure of p38alpha C162S in complex with ATPgS and CAS 2094667-81-7 (in catalytic site, Y35 out), P 1 21 1 x-ray 2.6 AAA;BBB p47811;p47811 360;360 ; 9..349;9..349 +7zh8 pdb DYRK1a in Complex with a Bromo-Triazolo-Pyridine x-ray 2.3 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +7zhn pdb Crystal structure of TTBK1 in complex with AMG28 x-ray 1.85 A q5tcy1 1321 30..311 +7zho pdb Crystal structure of TTBK1 in complex with compound 3 (7-001) x-ray 2.08 A q5tcy1 1321 30..311 +7zhp pdb Crystal structure of TTBK1 in complex with compound 9 (7-005) x-ray 1.8 A q5tcy1 1321 30..311 +7zhq pdb Crystal structure of TTBK1 in complex with compound 10 (7-009) x-ray 1.8 A q5tcy1 1321 30..311 +7zks pdb SRPK1 IN COMPLEX WITH INHIBITOR x-ray 2.28 A q96sb4 655 67..654 +7zkx pdb SRPK2 IN COMPLEX WITH INHIBITOR x-ray 2.06 A p78362 688 68..687 +7zpc pdb CDK2 in complex 9K-DOS x-ray 1.4 A p24941 298 1..292 +7zr0 pdb CryoEM structure of HSP90-CDC37-BRAF(V600E) complex. em 3.4 K p15056 766 449..717 +7zr5 pdb CryoEM structure of HSP90-CDC37-BRAF(V600E)-PP5(closed) complex em 3.9 K p15056 766 449..717 +7zr6 pdb CryoEM structure of HSP90-CDC37-BRAF(V600E)-PP5(open) complex em 4.2 K p15056 766 449..717 +7ztl pdb Crystal structure of a covalently linked Aurora-A N-Myc complex x-ray 1.9 A o14965 403 120..386 +7zun pdb Crystal structure of PIM1 in complex with a Pyrrolo-Pyrazinone compound x-ray 2.5 A p11309 313 36..296 +7zvs pdb Crystal structure of the Schistosoma mansoni VKR2 kinase domain in an active-like state (ADP-bound) x-ray 3.07 A;B;C a0a3q0kq92;a0a3q0kq92;a0a3q0kq92 1641;1641;1641 ;; 958..1258;958..1258;958..1258 +7zvw pdb NuA4 Histone Acetyltransferase Complex em 3.4 A c4qyv4 3825 3384..3755 +7zw8 pdb Identification of M4205 a highly selective inhibitor of cKIT mutations for unresectable metastatic or recurrent GIST x-ray 2.119 A p10721 976 564..923 +7zwe pdb The Crystal structure of GW8695 bound to CK2alpha x-ray 1.47 A p68400 391 5..328 +7zwg pdb The Crystal structure of RO4493940 bound to CK2alpha x-ray 1.31 A p68400 391 5..328 +7zy0 pdb Crystal structure of compound 7 bound to CK2alpha x-ray 1.44 A p68400 391 5..328 +7zy2 pdb Crystal structure of compound 7 bound to CK2alpha x-ray 1.51 A p68400 391 5..328 +7zy5 pdb Crystal structure of compound 2 bound to CK2alpha x-ray 1.82 A;B p68400;p68400 391;391 ; 5..328;5..328 +7zy6 pdb Identification of M4205 a highly selective inhibitor of cKIT mutations for unresectable metastatic or recurrent GIST x-ray 3.09 A p10721 976 564..923 +7zy8 pdb Crystal structure of compound 2 bound to CK2alpha x-ray 1.85 A;B p68400;p68400 391;391 ; 5..328;5..328 +7zyd pdb Structure of Compound 6 Bound to CK2alpha x-ray 1.404 A p68400 391 5..328 +7zyk pdb Compound 9 Bound to CK2alpha x-ray 1.31 A p68400 391 5..328 +7zym pdb Crystal Structure of EGFR-T790M/C797S in Complex with Brigatinib x-ray 2.5 A p00533 1210 708..1003 +7zyn pdb Crystal Structure of EGFR-T790M/C797S in Complex with WZ4002 x-ray 2.3 A p00533 1210 708..1003 +7zyo pdb Compound 9 Bound to CK2alpha x-ray 1.58 A p68400 391 5..328 +7zyp pdb Crystal Structure of EGFR-T790M/C797S in Complex with Reversible Aminopyrimidine 9 x-ray 2.8 A p00533 1210 708..1003 +7zyq pdb Crystal Structure of EGFR-T790M/V948R in Complex with Reversible Aminopyrimidine 13 x-ray 2.1 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +7zyr pdb Compound 20 Bound to CK2alpha x-ray 1.85 A p68400 391 5..328 +8a27 pdb EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide x-ray 1.07 A p00533 1210 708..1003 +8a2a pdb EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide (form 2) x-ray 1.43 A p00533 1210 708..1003 +8a2b pdb EGFR kinase domain (L858R/V948R) in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide x-ray 1.69 A p00533 1210 708..1003 +8a2d pdb EGFR kinase domain (L858R/V948R) in complex with 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-thiazol-2-yl-acetamide x-ray 1.11 A p00533 1210 708..1003 +8a3t pdb S. cerevisiae APC/C-Cdh1 complex em 3.5 S p34244 1518 78..370 +8a5j pdb Crystal structure of Human STE20-like kinase 1, MST1 in complex with compound XMU-MP-1 x-ray 2.123 A;B q13043;q13043 487;487 ; 27..285;27..285 +8a66 pdb Crystal structure of MST2 in complex with XMU-MP-1 x-ray 1.901 A;B q13188;q13188 491;491 ; 24..287;24..287 +8a8m pdb Structure of the MAPK p38alpha in complex with its activating MAP2K MKK6 em 4 A;B q16539;p52564 360;334 ; 9..349;41..315 +8a9i pdb PI3KC2a core in complex with PITCOIN1 x-ray 2.87 A q61194 1686 1042..1391 +8aau pdb LIM Domain Kinase 1 (LIMK1) bound to LIMKi3 x-ray 1.74 L p53667 647 329..616 +8acm pdb Crystal structure of WT p38alpha x-ray 2.14 AAA p47811 360 9..349 +8aco pdb Crystal structure of WT p38alpha x-ray 2.65 AAA p47811 360 9..349 +8ae7 pdb The strucuture of Compound 15 bound to CK2alpha x-ray 1.28 A p68400 391 5..328 +8aec pdb Structure of Compound 17 bound to CK2alpha x-ray 1.09 A p68400 391 5..328 +8aek pdb Structure of Compound 14 bound to CK2alpha x-ray 1.65 A p68400 391 5..328 +8aem pdb Structure of Compound 13 bound to CK2alpha x-ray 1.6 A p68400 391 5..328 +8afr pdb Pim1 in complex with 4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid and Pimtide x-ray 2.15 A +8agy pdb The Corramycin phosphotransferase in complex with Corramycin x-ray 1.5 A +8ahd pdb The apo structure of the Corramycin phosphotransferase x-ray 2.1 A;B ; ; ; ; +8ahg pdb PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery x-ray 1.885 A o96013 591 323..578 +8ahh pdb PAC FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery x-ray 2.037 A o96013 591 323..578 +8ahi pdb PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery x-ray 2.69 A o96013 591 323..578 +8aj8 pdb Structure of p110 gamma bound to the p84 regulatory subunit x-ray 8.5 A;C;E;G o02697;o02697;o02697;o02697 1102;1102;1102;1102 ;;; 728..1089;728..1089;728..1089;728..1089 +8ak2 pdb Drosophila melanogaster UNC89 Protein Kinase Domain 1 (apo) x-ray 1.75 A a8dyp0 4218 3166..3466,3880..4192 +8ak3 pdb Drosophila melanogaster UNC89 Protein Kinase 1 in complex with ADP x-ray 1.9 A a8dyp0 4218 3166..3466,3880..4192 +8am0 pdb Crystal structure of human T1061E PI3Kalpha in complex with its regulatory subunit and the inhibitor GDC-0077 (Inavolisib) x-ray 2.818 A p42336 1068 699..1060 +8an8 pdb Crystal structure of wild-type c-MET bound by compound 7. x-ray 2.394 A;B p08581;p08581 1390;1390 ; 1079..1341;1079..1341 +8ans pdb Crystal structure of D1228V c-MET bound by compound 1. x-ray 2.01 A p08581 1390 1079..1341 +8ao2 pdb Specific covalent inhibitor (3) of ERK2 x-ray 1.796 A p28482 360 19..322 +8ao3 pdb Specific covalent inhibitor of ERK2 x-ray 1.778 A p28482 360 19..322 +8ao4 pdb Specific covalent inhibitor (5) of ERK2 x-ray 1.825 A p28482 360 19..322 +8ao5 pdb Specific covalent inhibitor (6) of ERK2 x-ray 1.595 A p28482 360 19..322 +8ao6 pdb electrophilic inhibitor (7) of ERK2 x-ray 1.811 A p28482 360 19..322 +8ao7 pdb Specific covalent inhibitor (8) of ERK2 x-ray 1.61 A p28482 360 19..322 +8ao8 pdb Specific covalent inhibitor(9) of ERK2 x-ray 1.697 A p28482 360 19..322 +8ao9 pdb Specific covalent inhibitor(10) of ERK2 x-ray 1.624 A p28482 360 19..322 +8aoa pdb Covalent and non-covalent inhibitor of ERK2 (two sites) x-ray 1.62 A p28482 360 19..322 +8aob pdb Specific covalent inhibitor(12) of ERK2 x-ray 1.623 A p28482 360 19..322 +8aoc pdb Specific covalent inhibitor of ERK2 x-ray 1.62 A p28482 360 19..322 +8aod pdb Specific covalent inhibitor(14) of ERK2 x-ray 1.62 A p28482 360 19..322 +8aoe pdb Specific covalent inhibitor(15) of ERK2 x-ray 1.687 A p28482 360 19..322 +8aof pdb Specific covalent inhibitor(16) of ERK2 x-ray 1.615 A p28482 360 19..322 +8aog pdb Non-specific covalent inhibitor(17) of ERK2 x-ray 1.603 A p28482 360 19..322 +8aoh pdb Specific covalent inhibitor(18) of ERK2 x-ray 1.6 A p28482 360 19..322 +8aoi pdb Specific covalent inhibitor(19) of ERK2 x-ray 1.602 A p28482 360 19..322 +8aoj pdb Specific covalent inhibitor of ERK2 x-ray 1.12 A p28482 360 19..322 +8arj pdb Anaplastic Lymphoma Kinase with a novel carboline inhibitor x-ray 1.645 A q9um73 1620 1089..1381 +8atb pdb Discovery of IRAK4 Inhibitor 16 x-ray 2.35 AAA;BBB q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +8atl pdb Discovery of IRAK4 Inhibitor 23 x-ray 2.464 AAA;BBB q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +8atn pdb Discovery of IRAK4 Inhibitor 38 x-ray 2.171 AAA;BBB q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +8au3 pdb c-MET Y1234E,Y1235E mutant in complex with Tepotinib x-ray 2.26 A;B p08581;p08581 1390;1390 ; 1079..1341;1079..1341 +8au5 pdb c-MET F1200I mutant in complex with Tepotinib x-ray 2.72 A p08581 1390 1079..1341 +8auz pdb Crystal structure of GSK3 beta (GSK3b) in complex with FL291. x-ray 2.66 A;B p49841;p49841 420;420 ; 55..377;55..377 +8av1 pdb Crystal structure of GSK3 beta (GSK3b) in complex with CD7. x-ray 2.15 A;B p49841;p49841 420;420 ; 55..377;55..377 +8aw1 pdb c-MET Y1235D mutant in complex with Tepotinib x-ray 2.14 A;B p08581;p08581 1390;1390 ; 1079..1341;1079..1341 +8aza pdb Structure of RIP2K dimer bound to the XIAP BIR2 domain em 3.15 A;B o43353;o43353 540;540 ; 11..297;11..297 +8b54 pdb CDK2/cyclin A2 in complex with pyrazolo[4,3-d]pyrimidine inhibitor LGR6768 x-ray 2.6 A;C p24941;p24941 298;298 ; 1..292;1..292 +8b8n pdb Crystal structure of JAK2 JH2-V617F in complex with Cdk2 inhibitor IV x-ray 2 A o60674 1132 522..814,842..1119 +8b8u pdb Crystal structure of JAK2 JH2-V617F in complex with HTS-A3 x-ray 1.5 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +8b99 pdb Crystal structure of JAK2 JH2-V617F in complex with JNJ-7706621 x-ray 1.6 A o60674 1132 522..814,842..1119 +8b9e pdb Crystal structure of JAK2 JH2-V617F in complex with Z902-A3 x-ray 1.5 A o60674 1132 522..814,842..1119 +8b9h pdb Crystal structure of JAK2 JH2 in complex with Z902-A3 x-ray 1.5 A o60674 1132 522..814,842..1119 +8ba2 pdb Crystal structure of JAK2 JH2-V617F in complex with Z902-A1 x-ray 1.5 A o60674 1132 522..814,842..1119 +8ba3 pdb Crystal structure of JAK2 JH2 in complex with Bemcentinib x-ray 1.4 A o60674 1132 522..814,842..1119 +8ba4 pdb Crystal structure of JAK2 JH2-V617F in complex with Bemcentinib x-ray 2.1 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +8bab pdb Crystal structure of JAK2 JH2-V617F in complex with CB76 x-ray 1.55 A o60674 1132 522..814,842..1119 +8bak pdb Crystal structure of JAK2 JH2-V617F in complex with Reversine x-ray 1.65 A o60674 1132 522..814,842..1119 +8bcy pdb HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 13 x-ray 2.43 A o00329 1044 678..1033 +8bem pdb STE20-like serine/threonine-protein kinase (SLK) in complex with Tivozanib x-ray 2.6 A;B;D;G q9h2g2;q9h2g2;q9h2g2;q9h2g2 1235;1235;1235;1235 ;;; 29..293;29..293;29..293;29..293 +8bfm pdb Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) in complex with FZ331 x-ray 1.7 A q8iu85 385 16..307 +8bfs pdb Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) in complex with FZ326 x-ray 1.95 A q8iu85 385 16..307 +8bfu pdb Crystal structure of the apo p110alpha catalytic subunit from homo sapiens x-ray 2.41 A p42336 1068 699..1060 +8bgc pdb Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with compound 2 (AA-CS-9-003) x-ray 2.8 A;B p68400;p68400 391;391 ; 5..328;5..328 +8bh3 pdb DNA-PK Ku80 mediated dimer bound to PAXX em 4.55 A;S p78527;p78527 4128;4128 ; 3657..4049;3657..4049 +8bhv pdb DNA-PK XLF mediated dimer bound to PAXX em 4.51 A;F p78527;p78527 4128;4128 ; 3657..4049;3657..4049 +8bhy pdb DNA-PK Ku80 mediated dimer bound to PAXX and XLF em 5.33 A;S p78527;p78527 4128;4128 ; 3657..4049;3657..4049 +8bi2 pdb Syk kinase domain in complex with macrocyclic inhibitor 20a x-ray 1.508 A p43405 635 375..627 +8bi5 pdb Crystal structure of human Choline Kinase A in complex with UNC0737 x-ray 2.5 A;B p35790;p35790 457;457 ; 82..455;82..455 +8bi6 pdb Crystal structure of human Choline Kinase A in complex with UNC0638 x-ray 2.4 A;B p35790;p35790 457;457 ; 82..455;82..455 +8bik pdb Crystal structure of human AMPK heterotrimer in complex with allosteric activator C455 x-ray 2.5 A;D p54646;p54646 552;552 ; 13..269;13..269 +8bin pdb Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with MR21 x-ray 1.5 A p29317 976 605..909 +8bio pdb Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with MRAL5 x-ray 1.6 A p29317 976 605..909 +8bjt pdb Structure of human PLK1 in complex with 2-Allyl-1-[6-(1-hydroxy-1-methyl-ethyl)-pyridin-2-yl]-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one x-ray 2.188 A p53350 603 51..338 +8bju pdb HUMAN WEE1 KINASE IN COMPLEX WITH INHIBITOR 1-[6-(1-Hydroxy-1-methyl-ethyl)-pyridin-2-yl]-2-(2-methoxy-phenyl)-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one x-ray 1.53 A p30291 646 279..580 +8bk0 pdb Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with LDN-211904 x-ray 1.7 A p29317 976 605..909 +8bm2 pdb Crystal structure of JAK2 JH1 in complex with gandotinib x-ray 1.5 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +8bm8 pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 11 x-ray 1.68 A p29317 976 605..909 +8boc pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 19 x-ray 1.9 A p29317 976 605..909 +8bod pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 20 x-ray 1.5 A p29317 976 605..909 +8bof pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 12 x-ray 1.82 A p29317 976 605..909 +8bog pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 7 x-ray 1.47 A p29317 976 605..909 +8boh pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 8 x-ray 1.42 A p29317 976 605..909 +8boi pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 9 x-ray 1.63 A p29317 976 605..909 +8bok pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 11 x-ray 2.02 A p29317 976 605..909 +8bom pdb Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 14 x-ray 1.12 A p29317 976 605..909 +8bot pdb Cryo-EM structure of NHEJ supercomplex(trimer) em 7.76 A;F;S p78527;p78527;p78527 4128;4128;4128 ;; 3657..4049;3657..4049;3657..4049 +8bpv pdb Crystal structure of JAK2 JH1 in complex with pacritinib x-ray 1.7 A o60674 1132 522..814,842..1119 +8bpw pdb Crystal structure of JAK2 JH1 in complex with lestaurtinib x-ray 1.8 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +8br5 pdb Discovery of IRAK4 Inhibitor 41 x-ray 2.7 AAA;BBB;CCC;DDD q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +8br6 pdb Discovery of IRAK4 Inhibitor 40 x-ray 2.167 AAA;BBB q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +8br7 pdb Discovery of IRAK4 Inhibitors BAY1834845 and BAY1830839 x-ray 2.119 AAA;BBB q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +8bu1 pdb Structure of DDB1 bound to DS17-engaged CDK12-cyclin K x-ray 2.98 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bu2 pdb Structure of DDB1 bound to DS18-engaged CDK12-cyclin K x-ray 3.13 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bu3 pdb Structure of DDB1 bound to DS19-engaged CDK12-cyclin K x-ray 3.42 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bu4 pdb Structure of DDB1 bound to DS22-engaged CDK12-cyclin K x-ray 3.09 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bu5 pdb Structure of DDB1 bound to SR-4835-engaged CDK12-cyclin K x-ray 3.134 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bu6 pdb Structure of DDB1 bound to DS55-engaged CDK12-cyclin K x-ray 3.45 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bu7 pdb Structure of DDB1 bound to 21195-engaged CDK12-cyclin K x-ray 3.245 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bu9 pdb Structure of DDB1 bound to roscovitine-engaged CDK12-cyclin K x-ray 3.51 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bua pdb Structure of DDB1 bound to 919278-engaged CDK12-cyclin K x-ray 3.193 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bub pdb Structure of DDB1 bound to dCeMM4-engaged CDK12-cyclin K x-ray 3.42 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8buc pdb Structure of DDB1 bound to dCeMM3-engaged CDK12-cyclin K x-ray 3.85 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bud pdb Structure of DDB1 bound to Z7-engaged CDK12-cyclin K x-ray 3.2 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bue pdb Structure of DDB1 bound to Z11-engaged CDK12-cyclin K x-ray 3.25 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8buf pdb Structure of DDB1 bound to Z12-engaged CDK12-cyclin K x-ray 3.3 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bug pdb Structure of DDB1 bound to HQ461-engaged CDK12-cyclin K x-ray 3.53 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8buh pdb Structure of DDB1 bound to WX3-engaged CDK12-cyclin K x-ray 3.79 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bui pdb Structure of DDB1 bound to DRF-053-engaged CDK12-cyclin K x-ray 3.5 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8buj pdb Structure of DDB1 bound to DS06-engaged CDK12-cyclin K x-ray 3.62 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8buk pdb Structure of DDB1 bound to DS08-engaged CDK12-cyclin K x-ray 3.41 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bul pdb Structure of DDB1 bound to DS11-engaged CDK12-cyclin K x-ray 3.4 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bum pdb Structure of DDB1 bound to DS15-engaged CDK12-cyclin K x-ray 3.36 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bun pdb Structure of DDB1 bound to DS16-engaged CDK12-cyclin K x-ray 3.08 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8buo pdb Structure of DDB1 bound to DS24-engaged CDK12-cyclin K x-ray 3.58 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bup pdb Structure of DDB1 bound to DS30-engaged CDK12-cyclin K x-ray 3.41 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8buq pdb Structure of DDB1 bound to DS43-engaged CDK12-cyclin K x-ray 3.2 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bur pdb Structure of DDB1 bound to DS50-engaged CDK12-cyclin K x-ray 3.64 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bus pdb Structure of DDB1 bound to DS59-engaged CDK12-cyclin K x-ray 3.26 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8but pdb Structure of DDB1 bound to DS61-engaged CDK12-cyclin K x-ray 3.25 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +8bvw pdb RNA polymerase II pre-initiation complex with the distal +1 nucleosome (PIC-Nuc18W) em 4 8 +8bw9 pdb Cryo-EM structure of the RAF activating complex KSR-MEK-CNK-HYP em 3.32 C;D q24324;q24171 396;966 ; 80..371;660..940 +8bx6 pdb Crystal structure of JAK2 JH1 in complex with cerdulatinib x-ray 1.5 A o60674 1132 522..814,842..1119 +8bx9 pdb Crystal structure of JAK2 JH1 in complex with ilginatinib x-ray 1.4 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +8bxc pdb Crystal structure of JAK2 JH1 in complex with itacitinib x-ray 1.9 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +8bxh pdb Crystal structure of JAK2 JH1 in complex with momelotinib x-ray 1.3 A o60674 1132 522..814,842..1119 +8bya pdb Cryo-EM structure of SKP1-SKP2-CKS1-CDK2-CyclinA-p27KIP1 Complex em 3.38 A p24941 298 1..292 +8byq pdb RNA polymerase II pre-initiation complex with the proximal +1 nucleosome (PIC-Nuc10W) em 4.1 8 p50613 346 8..299 +8bzi pdb Human MST3 (STK24) kinase in complex with inhibitor MR39 x-ray 1.72 A q9y6e0 443 36..320 +8bzj pdb Human MST3 (STK24) kinase in complex with inhibitor MRLW5 x-ray 2.52 A;B q9y6e0;q9y6e0 443;443 ; 36..320;36..320 +8bzo pdb Cryo-EM structure of CDK2-CyclinA in complex with p27 from the SCFSKP2 E3 ligase Complex em 3.5 A p24941 298 1..292 +8bzp pdb JNK3 (Mitogen-activated protein kinase 10) in Complex with Compound 23 bearing a C(sp3)F2Br moiety x-ray 1.86 A;B p53779;p53779 464;464 ; 52..396;52..396 +8c00 pdb Enp1TAP-S21_A population of yeast small ribosomal subunit precursors depleted of rpS21/eS21 em 2.9 r p40160 425 95..281 +8c01 pdb Enp1TAP_A population of yeast small ribosomal subunit precursors em 2.7 r p40160 425 95..281 +8c08 pdb Crystal structure of JAK2 JH2-K539L x-ray 2.2 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +8c09 pdb Crystal structure of JAK2 JH2-I559F x-ray 1.9 A o60674 1132 522..814,842..1119 +8c0a pdb Crystal structure of JAK2 JH2-R683S x-ray 1.7 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +8c12 pdb Identification of an intermediate activation state of PAK5 reveals a novel mechanism of kinase inhibition. x-ray 1.549 AAA +8c14 pdb Aurora A kinase in complex with TPX2-inhibitor 9 x-ray 1.93 A o14965 403 120..386 +8c15 pdb Aurora A kinase in complex with TPX2-inhibitor 3 x-ray 2.41 A o14965 403 120..386 +8c1d pdb Aurora A kinase in complex with TPX2-inhibitor 9 x-ray 2.115 A o14965 403 120..386 +8c1e pdb Aurora A kinase in complex with TPX2-inhibitor 9 x-ray 2.798 A o14965 403 120..386 +8c1f pdb Aurora A kinase in complex with TPX2-inhibitor 6 x-ray 1.924 A o14965 403 120..386 +8c1g pdb Aurora A kinase in complex with TPX2-inhibitor 7 x-ray 1.96 A o14965 403 120..386 +8c1h pdb Aurora A kinase in complex with TPX2-inhibitor 8 x-ray 2.233 A o14965 403 120..386 +8c1i pdb Aurora A kinase in complex with TPX2-inhibitor 10 x-ray 2.81 A o14965 403 120..386 +8c1k pdb Aurora A kinase in complex with TPX2-inhibitor CAM2602 x-ray 2.43 A o14965 403 120..386 +8c1m pdb Aurora A kinase in complex with TPX2-inhibitor 2 x-ray 2.84 A o14965 403 120..386 +8c2z pdb Crystal structure of DYRK1B in complex with AZ191 x-ray 1.91 A q9y463 629 99..439 +8c3g pdb Crystal structure of DYRK1A in complex with AZ191 x-ray 2.08 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +8c3q pdb Crystal structure of DYRK1A in complex with rutin x-ray 2.32 A;B q13627;q13627 763;763 ; 147..489;147..489 +8c3r pdb Crystal structure of DYRK1A in complex with gossypin x-ray 2.06 A;B q13627;q13627 763;763 ; 147..489;147..489 +8c5q pdb CK2 kinase bound to inhibitor AB668 x-ray 2.5 A;B p68400;p68400 391;391 ; 5..328;5..328 +8c6l pdb Human protein kinase CK2 alpha in complex with CK2-TN01 x-ray 1.8 A p68400 391 5..328 +8c6m pdb Human protein kinase CK2 alpha in complex with CK2-TN02 x-ray 1.8 A p68400 391 5..328 +8c6n pdb Human protein kinase CK2 alpha in complex with CK2-TN03 x-ray 2.05 A p68400 391 5..328 +8c7w pdb Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2304 x-ray 2.26 A q04771 509 186..496 +8c7x pdb Crystal structure of BRAF in complex with a hybrid compound 6 x-ray 1.65 A;B p15056;p15056 766;766 ; 449..717;449..717 +8c7y pdb Crystal structure of BRAF V600E in complex with a hybrid compound 6 x-ray 1.65 A;B p15056;p15056 766;766 ; 449..717;449..717 +8c7z pdb Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2308 x-ray 2.23 A q04771 509 186..496 +8car pdb Discovery of the lanthipeptide Curvocidin and structural insights into its trifunctional synthetase CuvL x-ray 2.68 A d1a2f7 865 212..420 +8cav pdb Discovery of the lanthipeptide Curvocidin and structural insights into its trifunctional synthetase CuvL x-ray 2.87 A;B d1a2f7;d1a2f7 865;865 ; 212..420;212..420 +8cbj pdb Cryo-EM structure of Otu2-bound cytoplasmic pre-40S ribosome biogenesis complex em 3.8 l p40160 425 95..281 +8cdw pdb CRYSTAL STRUCTURE OF HUMAN HPK1 (MAP4K1) COMPLEX WITH 7-(1-methyl-1H-pyrazol-4-yl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-2-amine x-ray 1.941 A;B q92918;q92918 833;833 ; 14..444;14..444 +8cgc pdb Structure of CSF1R in complex with a pyrollopyrimidine (compound 23) x-ray 1.925 A p07333 972 551..909 +8chf pdb cryo-EM Structure of Craf:14-3-3:Mek1 em 4.25 A;B;E;F p04049;p04049;q02750;q02750 648;648;393;393 ;;; 344..611;344..611;63..365;63..365 +8cie pdb Crystal structure of the human CDKL5 kinase domain with compound YL-354 x-ray 2.2 A o76039 960 8..301 +8cij pdb CRYSTAL STRUCTURE OF HUMAN HPK1 (MAP4K1) COMPLEX WITH 2-[8-Amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-isoquinolin-3-ylamino]-6-isopropyl-5,6-dihydro-4H-1,6,8a-triaza-azulen-7-one x-ray 2.821 A q92918 833 14..444 +8cpd pdb Cryo-EM structure of CRaf dimer with 14:3:3 em 3.46 A;B p04049;p04049 648;648 ; 344..611;344..611 +8cur pdb Crystal structure of Cdk2 in complex with Cyclin A inhibitor 6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid x-ray 2.2 A p24941 298 1..292 +8d6c pdb Crystal Structure of Human Myt1 Kinase domain Bounded with compound 28 x-ray 2.2 A;B q99640;q99640 499;499 ; 108..419;108..419 +8d6d pdb Crystal Structure of Human Myt1 Kinase domain Bounded with compound 39 x-ray 2.35 A;B q99640;q99640 499;499 ; 108..419;108..419 +8d6e pdb Crystal Structure of Human Myt1 Kinase domain Bounded with RP-6306 x-ray 2.15 A;B q99640;q99640 499;499 ; 108..419;108..419 +8d6f pdb Crystal Structure of Human Myt1 Kinase domain Bounded with Eph receptor inhibitor / compound 41 x-ray 2.49 A;B q99640;q99640 499;499 ; 108..419;108..419 +8d73 pdb Crystal Structure of EGFR LRTM with compound 7 x-ray 2.17 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +8d76 pdb Crystal Structure of EGFR LRTM with compound 24 x-ray 2.4 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +8d7m pdb Human Casein kinase 1 delta in complex with phosphorylated human PERIOD2 FASP peptide x-ray 2.25 A;B p48730;p48730 415;415 ; 5..290;5..290 +8d7n pdb Human Casein kinase 1 delta in complex with phosphorylated human PERIOD2 FASP peptide x-ray 1.66 A;B p48730;p48730 415;415 ; 5..290;5..290 +8d7o pdb Human Casein kinase 1 delta in complex with phosphorylated human PERIOD2 FASP peptide x-ray 1.65 A;B p48730;p48730 415;415 ; 5..290;5..290 +8d7p pdb Human Casein kinase 1 delta in complex with phosphorylated Drosophila PERIOD peptide x-ray 2.25 A;B p48730;p48730 415;415 ; 5..290;5..290 +8dcp pdb PI 3-kinase alpha with nanobody 3-126 em 2.41 A p42336 1068 699..1060 +8dcx pdb PI 3-kinase alpha with nanobody 3-159 em 2.8 A p42336 1068 699..1060 +8dd4 pdb PI 3-kinase alpha with nanobody 3-142 em 3.1 A p42336 1068 699..1060 +8dd8 pdb PI 3-kinase alpha with nanobody 3-142, crosslinked with DSG em 3.4 A p42336 1068 699..1060 +8deg pdb Crystal structure of DLK in complex with inhibitor DN0011197 x-ray 2.79 A q12852 859 104..364 +8dfm pdb Ectodomain of full-length wild-type KIT-SCF dimers em 3.45 A;B p10721;p10721 976;976 ; 564..923;564..923 +8dfp pdb Ectodomain of full-length KIT(DupA502,Y503)-SCF dimers em 3.17 A;B p10721;p10721 976;976 ; 564..923;564..923 +8dfq pdb Ectodomain of full-length KIT(T417I,delta418-419)-SCF dimers em 3.96 A;B p10721;p10721 976;976 ; 564..923;564..923 +8dgs pdb Cryo-EM structure of a RAS/RAF complex (state 1) em 4.3 A;B p15056;q02750 766;393 ; 449..717;63..365 +8dgt pdb Cryo-EM structure of a RAS/RAF complex (state 2) em 3.9 A;B p15056;q02750 766;393 ; 449..717;63..365 +8djc pdb CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl] pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide x-ray 2.463 A;B p49841;p49841 420;420 ; 55..377;55..377 +8djd pdb CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE x-ray 2.205 A;B p49841;p49841 420;420 ; 55..377;55..377 +8dje pdb CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE x-ray 2.374 A;B p49841;p49841 420;420 ; 55..377;55..377 +8dks pdb IRAK4 IN COMPLEX WITH COMPOUND #3 x-ray 2.45 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +8dp0 pdb Structure of p110 gamma bound to the Ras inhibitory nanobody NB7 em 2.96 A +8dqt pdb Human PDK1 kinase domain in complex with Valsartan x-ray 1.31 A o15530 556 79..400 +8dso pdb Structure of cIAP1, BTK and BCCov x-ray 2.334 B q06187 659 382..648 +8dsw pdb Crystal structure of EGFR kinase domain, Exon20 Insertion FQEA mutant x-ray 2.39 A p00533 1210 708..1003 +8dtl pdb Cryo-EM structure of insulin receptor (IR) bound with S597 peptide em 5.4 A;B ; ; ; ; +8dtm pdb Cryo-EM structure of insulin receptor (IR) bound with S597 component 2 em 3.5 A;B ; ; ; ; +8dwn pdb Crystal structure of bis-phosphorylated insulin receptor kinase domain x-ray 2.15 A p06213 1382 996..1290 +8e04 pdb Structure of monomeric LRRK1 em 3.8 A q38sd2 2015 1234..1518 +8e05 pdb Structure of dimeric LRRK1 em 4.6 A;B q38sd2;q38sd2 2015;2015 ; 1234..1518;1234..1518 +8e06 pdb Symmetry expansion of dimeric LRRK1 em 4.3 A q38sd2 2015 1234..1518 +8e1x pdb FGFR2 kinase domain in complex with a Pyrazolo[1,5-a]pyrimidine analog (Compound 29) x-ray 2.68 A;B p21802;p21802 821;821 ; 471..757;471..757 +8e2m pdb Bruton's tyrosine kinase (BTK) with compound 13 x-ray 1.904 A q06187 659 382..648 +8e4t pdb Crystal structure of the kinase domain of RTKC8 from the choanoflagellate Monosiga brevicollis x-ray 1.95 A a9vbw0 1911 1412..1681 +8e80 pdb Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 14 x-ray 1.49 A o14757 476 6..317 +8e81 pdb Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 25 x-ray 1.62 A o14757 476 6..317 +8edh pdb Identification of a class of WNK isoform-specific inhibitors through high-throughput screening x-ray 3.111 A;C q9byp7;q9byp7 1800;1800 ; 152..406;152..406 +8efj pdb A structural study of selectivity mechanisms for JNK3 and p38 alpha with indazole scaffold probing compounds x-ray 2.31 A p47811 360 9..349 +8ej4 pdb Cryo-EM structure of the active NLRP3 inflammasome disk em 3.4 K;L;M;N;O;P;Q;R;S;T q8tdx7;q8tdx7;q8tdx7;q8tdx7;q8tdx7;q8tdx7;q8tdx7;q8tdx7;q8tdx7;q8tdx7 302;302;302;302;302;302;302;302;302;302 ;;;;;;;;; 18..290;18..290;18..290;18..290;18..290;18..290;18..290;18..290;18..290;18..290 +8ejb pdb Bruton's tyrosine kinase in complex with 3-{[4-(1-acetylpiperidin-4-yl)phenyl]amino}-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide x-ray 1.58 A q06187 659 382..648 +8elc pdb Human JNK2 bound to covalent inhibitor YL2056 x-ray 2.072 A p45984 424 13..356 +8em8 pdb Co-crystal structure of the cGMP-dependent protein kinase PKG from Plasmodium falciparum in complex with RY-1-165 x-ray 2.54 A +8eme pdb EGFR(T790M/V948R) in complex with ZNL-0056 x-ray 3.32 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +8enj pdb Design, synthesis, biological evaluation, and X-ray crystallography of diarylpyrazole derivatives possessing terminal arylsulfonamide moieties as anti-proliferative agents targeting c-Jun N-terminal kinase (JNK) x-ray 2.81 A p53779 464 52..396 +8eq5 pdb Crystal structure of the N-terminal kinase domain of RSK2 in complex with SPRED2 (131-160) x-ray 1.8 A p51812 740 66..390,402..717 +8eq9 pdb Co-crystal structure of PERK with compound 11 x-ray 2.86 AAA q9nzj5 1116 587..1090 +8eqd pdb Co-crystal structure of PERK with compound 24 x-ray 2.92 AAA q9nzj5 1116 587..1090 +8eqe pdb Co-crystal structure of PERK with compound 26 x-ray 2.559 AAA q9nzj5 1116 587..1090 +8era pdb RMC-5552 in complex with mTORC1 and FKBP12 em 2.86 A p42345 2549 2095..2451 +8erd pdb Cyclin-free CDK2 in complex with Cpd17 x-ray 1.33 A p24941 298 1..292 +8ern pdb Cyclin-free CDK2 in complex with Cpd21 x-ray 1.64 A p24941 298 1..292 +8esc pdb Structure of the Yeast NuA4 Histone Acetyltransferase Complex em 3.1 Z p38811 3744 3307..3703 +8ewy pdb Structure of Janus Kinase (JAK) dimer complexed with cytokine receptor intracellular domain em 5.5 A;B p52332;p52332 1153;1153 ; 565..851,871..1145;565..851,871..1145 +8ex0 pdb Crystal structure of JAK2 JH2 (pseudokinase domain) in complex with CDK2-IV x-ray 1.85 A o60674 1132 522..814,842..1119 +8ex1 pdb Crystal structure of JAK2 JH2 (pseudokinase domain) in complex with Reversine x-ray 1.5 A o60674 1132 522..814,842..1119 +8ex2 pdb Crystal structure of JAK2 JH2 (pseudokinase domain) in complex with HTSA3 x-ray 1.9 A o60674 1132 522..814,842..1119 +8exl pdb Crystal structure of PI3K-alpha in complex with taselisib x-ray 1.989 A p42336 1068 699..1060 +8exo pdb Crystal structure of PI3K-alpha in complex with compound 19 x-ray 2.46 A p42336 1068 699..1060 +8exu pdb Crystal structure of PI3K-alpha in complex with compound 30 x-ray 2.68 A p42336 1068 699..1060 +8exv pdb Crystal structure of PI3K-alpha in complex with compound 32 x-ray 2.48 A p42336 1068 699..1060 +8eyr pdb Cryo-EM structure of two IGF1 bound full-length mouse IGF1R mutant (four glycine residues inserted in the alpha-CT; IGF1R-P674G4): symmetric conformation em 4 A;B q60751;q60751 1373;1373 ; 971..1265;971..1265 +8eyx pdb Cryo-EM structure of 4 insulins bound full-length mouse IR mutant with physically decoupled alpha CTs (C684S/C685S/C687S; denoted as IR-3CS) Asymmetric conformation 1 em 4.5 A;B p15208;p15208 1372;1372 ; 1000..1285;1000..1285 +8eyy pdb Cryo-EM structure of 4 insulins bound full-length mouse IR mutant with physically decoupled alpha CTs (C684S/C685S/C687S, denoted as IR-3CS) Asymmetric conformation 2 em 4.9 A;B p15208;p15208 1372;1372 ; 1000..1285;1000..1285 +8ez0 pdb Cryo-EM structure of 4 insulins bound full-length mouse IR mutant with physically decoupled alpha CTs (C684S/C685S/C687S; denoted as IR-3CS) Symmetric conformation em 3.7 A;B p15208;p15208 1372;1372 ; 1000..1285;1000..1285 +8ez9 pdb Dimeric complex of DNA-PKcs em 5.67 C;L ; ; ; ; +8eza pdb NHEJ Long-range complex with PAXX em 4.39 C;L ; ; ; ; +8ezb pdb NHEJ Long-range complex with ATP em 8.9 C;L p78527;p78527 4128;4128 ; 3657..4049;3657..4049 +8f1h pdb EGFR kinase in complex with TAS6417 (CLN-081) x-ray 2.8 A p00533 1210 708..1003 +8f1w pdb EGFR(T790M/V948R) kinase in complex with poziotinib x-ray 3.2 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +8f1x pdb EGFR kinase in complex with mobocertinib (TAK-788) x-ray 2.3 A p00533 1210 708..1003 +8f1y pdb EGFR kinase in complex with poziotinib x-ray 2.75 A p00533 1210 708..1003 +8f1z pdb EGFR kinase in complex with Bayer #33 x-ray 2.4 A p00533 1210 708..1003 +8f7o pdb BRAF kinase in complex with TAK580 (tovorafenib) x-ray 3.54 A;B p15056;p15056 766;766 ; 449..717;449..717 +8f7p pdb BRAF kinase in complex with LXH254 (naporafenib) x-ray 2.74 A;B p15056;p15056 766;766 ; 449..717;449..717 +8fac pdb Structure of the leucine-rich repeat kinase 1 monomer em 3.92 A q38sd2 2015 1234..1518 +8fd9 pdb Structure of BTK kinase domain with the second-generation inhibitor acalabrutinib x-ray 1.7 A p35991 659 383..648 +8fe2 pdb Structure of J-PKAc chimera complexed with Aplithianine A x-ray 2.34 A;B p17612;p17612 351;351 ; 30..339;30..339 +8fe5 pdb Structure of J-PKAc chimera complexed with Aplithianine B x-ray 2.51 A;B p25685;p17612 340;351 ; ;30..339 +8fe9 pdb Crystal structure of Ack1 kinase K161Q mutant in complex with the selective inhibitor (R)-9b x-ray 3.2 A q07912 1038 120..398 +8fec pdb Structure of J-PKAc chimera complexed with Aplithianine derivative x-ray 2.7 A;B p17612;p17612 351;351 ; 30..339;30..339 +8ff0 pdb Structure of BTK kinase domain with the second-generation inhibitor tirabrutinib x-ray 2.6 A p35991 659 383..648 +8ff8 pdb CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 2-[(4-CYANOPHENYL)AMINO]-N-(4-PHENYLPYRIDIN-3-YL)PYRIMIDINE-4-CARBOXAMIDE x-ray 2.33 A;B p49841;p49841 420;420 ; 55..377;55..377 +8fh4 pdb Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile x-ray 1.827 A;B;C;D q92918;q92918;q92918;q92918 833;833;833;833 ;;; 14..444;14..444;14..444;14..444 +8fjz pdb Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(3R,5S)-3-Amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile x-ray 1.897 A;B;C;D;E;F q92918;q92918;q92918;q92918;q92918;q92918 833;833;833;833;833;833 ;;;;; 14..444;14..444;14..444;14..444;14..444;14..444 +8fko pdb Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile x-ray 2.104 A;B;C;D;E;F q92918;q92918;q92918;q92918;q92918;q92918 833;833;833;833;833;833 ;;;;; 14..444;14..444;14..444;14..444;14..444;14..444 +8flg pdb Bruton's tyrosine kinase in complex with an orthosteric inhibitor x-ray 2.2 A q06187 659 382..648 +8flh pdb Bruton's tyrosine kinase in complex with an orthosteric inhibitor x-ray 1.55 A q06187 659 382..648 +8fll pdb Crystal structure of BTK kinase domain in complex with pirtobrutinib x-ray 1.498 A q06187 659 382..648 +8fln pdb Crystal structure of BTK C481S kinase domain in complex with pirtobrutinib x-ray 1.334 A q06187 659 382..648 +8flv pdb Bruton's tyrosine kinase in complex with compound 34 x-ray 1.3 A q06187 659 382..648 +8fny pdb Nucleotide-bound structure of a functional construct of eukaryotic elongation factor 2 kinase. x-ray 2.22 A;C o00418;o00418 725;725 ; 78..329;78..329 +8fo2 pdb Cryo-EM structure of Rab29-LRRK2 complex in the LRRK2 monomer state em 4.13 E q5s007 2527 1884..2132 +8fo6 pdb Nucleotide-free structure of a functional construct of eukaryotic elongation factor 2 kinase. x-ray 2.553 A o00418 725 78..329 +8fo7 pdb Cryo-EM structure of LRRK2 bound to type I inhibitor LRRK2-IN-1 em 3.52 C q5s007 2527 1884..2132 +8fo8 pdb Cryo-EM structure of Rab29-LRRK2 complex in the LRRK2 dimer state em 3.88 C;E q5s007;q5s007 2527;2527 ; 1884..2132;1884..2132 +8fo9 pdb Cryo-EM structure of Rab29-LRRK2 complex in the LRRK2 tetramer state em 3.48 A;C;E;F q5s007;q5s007;q5s007;q5s007 2527;2527;2527;2527 ;;; 1884..2132;1884..2132;1884..2132;1884..2132 +8fow pdb Ternary complex of CDK2 with small molecule ligands TW8672 and Dinaciclib x-ray 1.6 A p24941 298 1..292 +8fp0 pdb Ternary complex of CDK2 with small molecule ligands TW8672 and Roscovitine x-ray 1.6 A p24941 298 1..292 +8fp1 pdb PKCeta kinase domain in complex with compound 2 x-ray 1.85 A p24723 683 352..677 +8fp3 pdb PKCeta kinase domain in complex with compound 11 x-ray 2.3 A p24723 683 352..677 +8fp5 pdb CDK2 liganded with ATP and Mg2+ x-ray 1.7 A p24941 298 1..292 +8fv3 pdb EGFR(T790M/V948R) in complex with compound 1 (LN4503) x-ray 2.1 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +8fv4 pdb EGFR(T790M/V948R) in complex with compound 2 (LN5993) x-ray 2.2 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +8fx4 pdb GC-C-Hsp90-Cdc37 regulatory complex em 3.9 D p25092 1073 506..774 +8g63 pdb Ralimetinib (LY2228820) in complex with wild type EGFR x-ray 2.5 A p00533 1210 708..1003 +8g66 pdb Structure with SJ3149 x-ray 3.45 C;F p48729;p48729 337;337 ; 12..298;12..298 +8g6z pdb JAK2 crystal structure in complex with Compound 13 x-ray 2.45 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +8g8o pdb The crystal structure of JAK2 in complex with Compound 31 x-ray 2.2 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +8g8x pdb X-ray co-crystal structure of compound 27 in with complex JAK2 x-ray 1.97 A;B o60674;o60674 1132;1132 ; 522..814,842..1119;522..814,842..1119 +8gae pdb Hsp90 provides platform for CRaf dephosphorylation by PP5 em 3.3 D p04049 648 344..611 +8gb4 pdb EGFR(T790M/V948R) kinase in complex with benzimidazole allosteric inhibitor x-ray 2.59 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +8gc7 pdb Bruton's tyrosine kinase in complex with 5-(piperidin-1-yl)-3-{[4-(piperidin-4-yl)phenyl]amino}pyrazine-2-carboxamide x-ray 1.9 A q06187 659 382..648 +8gc8 pdb Bruton's tyrosine kinase L528W mutant in complex with 5-(piperidin-1-yl)-3-{[4-(piperidin-4-yl)phenyl]amino}pyrazine-2-carboxamide x-ray 1.75 A q06187 659 382..648 +8gds pdb CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 2 (ROCK2) IN COMPLEX WITH 4-(4-(2-(2,3-DIHYDRO-1H- INDOL-1-YL)-2-OXOETHYL)PHENYL)-1(2H)-PHTHALAZINONE x-ray 2.71 A;B;C;D o75116;o75116;o75116;o75116 1388;1388;1388;1388 ;;; 89..412;89..412;89..412;89..412 +8gft pdb Hsp90 provides platform for CRaf dephosphorylation by PP5 em 3.8 D p04049 648 344..611 +8gk5 pdb EGFR(T790M/V948R) kinase in complex with osimertinib and benzimidazole allosteric inhibitor x-ray 2.3 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +8gm4 pdb Functional construct of the Eukaryotic elongation factor 2 kinase bound to an ATP-competitive inhibitor x-ray 2.12 A o00418 725 78..329 +8gm5 pdb Functional construct of the Eukaryotic elongation factor 2 kinase bound to Calmodulin, ADP and to the A-484954 inhibitor and showing two conformations for the 498-520 loop x-ray 2.12 A o00418 725 78..329 +8gmb pdb Crystal structure of the full-length Bruton's tyrosine kinase (PH-TH domain not visible) x-ray 3.4 A p35991 659 383..648 +8gmc pdb CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine x-ray 2.5 A;B q2m2i8;q2m2i8 961;961 ; 46..309;46..309 +8gmd pdb CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH (5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol x-ray 2.2 A;B q2m2i8;q2m2i8 961;961 ; 46..309;46..309 +8gua pdb Cryo-EM structure of cancer-specific PI3Kalpha mutant E542K in complex with BYL-719 em 2.77 A p42336 1068 699..1060 +8gub pdb Cryo-EM structure of cancer-specific PI3Kalpha mutant H1047R in complex with BYL-719 em 2.73 A p42336 1068 699..1060 +8gud pdb Cryo-EM structure of cancer-specific PI3Kalpha mutant E545K in complex with BYL-719 em 2.62 A p42336 1068 699..1060 +8guw pdb Structure of Aurora Kinase A in complex with activator peptide x-ray 2.7 A;B;C o14965;o14965;o14965 403;403;403 ;; 120..386;120..386;120..386 +8gvj pdb Crystal structure of cMET kinase domain bound by D6808 x-ray 2.71 A p08581 1390 1079..1341 +8gw3 pdb Crystal structure of human TAK1 kinase domain fused with TAB1 x-ray 2.05 A;B;C;D o43318;q15750;q15750;q15750 606;504;504;504 ;;; 14..292;;; +8gxq pdb PIC-Mediator in complex with +1 nucleosome (T40N) in MH-binding state em 5.04 HI +8gxs pdb PIC-Mediator in complex with +1 nucleosome (T40N) in H-binding state em 4.16 HI +8h4r pdb The Crystal Structure of CDK3 and CyclinE1 Complex with Dinaciclib from Biortus x-ray 2.75 A p08515 218 +8h59 pdb A fungal MAP kinase in complex with an inhibitor x-ray 2.15 A g4n374 415 15..320 +8h6e pdb Cryo-EM structure of human exon-defined spliceosome in the late pre-B state. em 3.2 4Y q13523 1007 674..1005 +8h6j pdb Cryo-EM structure of human exon-defined spliceosome in the mature pre-B state. em 3.25 4Y q13523 1007 674..1005 +8h6p pdb Complex structure of CDK2/Cyclin E1 and a potent, selective macrocyclic inhibitor x-ray 2.44 A p24941 298 1..292 +8h6t pdb Complex structure of CDK2/Cyclin E1 and a potent, selective small molecule inhibitor x-ray 3 A p24941 298 1..292 +8h75 pdb FGFR2 in complex with YJ001 x-ray 3.75 A;B;C;D p21802;p21802;p21802;p21802 821;821;821;821 ;;; 471..757;471..757;471..757;471..757 +8h7f pdb The crystal structure of human abl1 kinase domain in complex with abl1-B-EBA x-ray 2.45013 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +8h7g pdb Cryo-EM structure of the human SAGA complex em 3.7 C +8h7h pdb The crystal structure of human abl1 kinase domain in complex with abl1-A-EBA x-ray 2.2779 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +8h7x pdb Crystal structure of EGFR T790M/C797S mutant in complex with brigatinib x-ray 3.404 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +8haq pdb The complex of Src with GW8510 x-ray 2.27 A;B p12931;p12931 536;536 ; 259..529;259..529 +8hlt pdb The co-crystal structure of DYRK2 with YK-2-99B x-ray 2.8 A;B q92630;q92630 601;601 ; 212..543;212..543 +8hmt pdb The complex of ACK1 with the inhibitor 2-142 x-ray 3.17 A;B;C;D q07912;q07912;q07912;q07912 1038;1038;1038;1038 ;;; 120..398;120..398;120..398;120..398 +8ho6 pdb ScRIPK WT x-ray 2.1 A +8hoa pdb ScRIPK mutant K124R x-ray 1.676 A a0a811mc32 441 84..383 +8hod pdb ScRIPK MUTANT-S253A, T254A x-ray 1.95 A a0a811ms43 435 76..375 +8hv1 pdb Crystal structure of EGFR_DMX in complex with covalently bound fragment 1 x-ray 2.4 A p00533 1210 708..1003 +8hv2 pdb Crystal structure of EGFR_wt in complex with covalently bound fragment 4 x-ray 2.8 A p00533 1210 708..1003 +8hv3 pdb Crystal structure of EGFR_DMX in complex with covalently bound fragment 4 x-ray 2.4 A p00533 1210 708..1003 +8hv4 pdb Crystal structure of EGFR_TMX in complex with covalently bound fragment 4 x-ray 2.2 A p00533 1210 708..1003 +8hv5 pdb Crystal structure of EGFR_DMX in complex with compound 7 x-ray 2.2 A p00533 1210 708..1003 +8hv6 pdb Crystal structure of EGFR_TMX in complex with covalently bound fragment 8 x-ray 2.2 A p00533 1210 708..1003 +8hv7 pdb Crystal structure of EGFR_TMX in complex with covalently bound fragment 9 x-ray 2.69 A p00533 1210 708..1003 +8hv8 pdb Crystal structure of EGFR_TMX in complex with covalently bound fragment 10 x-ray 2.4 A p00533 1210 708..1003 +8hv9 pdb Crystal structure of EGFR_TMX in complex with covalently bound fragment 12 x-ray 2.5 A p00533 1210 708..1003 +8hva pdb Crystal structure of EGFR_TMX in complex with covalently bound compound 14 x-ray 2.77 A p00533 1210 708..1003 +8hy7 pdb "EGFR kinase domain mutant ""TMLR"" with compound 28f" x-ray 2.91 A p00533 1210 708..1003 +8i0l pdb Structure of CDK9/cyclin T1 in complex with inhibitor x-ray 3.6 A p50750 372 12..321 +8i0m pdb Structure of CDK6 in complex with inhibitor x-ray 2.7772 A q00534 326 9..303 +8i2n pdb The RIPK1 kinase domain in complex with QY7-2B compound x-ray 2.29 A;B q13546;q13546 671;671 ; 6..286;6..286 +8i7s pdb The crystal structure of human abl1 kinase domain in complex with ABL1-B1 x-ray 1.94635 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +8i7t pdb The crystal structure of human abl1 kinase domain in complex with ABL1-B4 x-ray 2.80005 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +8i7z pdb The crystal structure of human abl1 kinase domain in complex with ABL1-B5 x-ray 2.25496 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +8i80 pdb Crystal structure of Cph001-D189N x-ray 2.3 A;B d2b3f1;d2b3f1 286;286 ; 24..243;24..243 +8i82 pdb Crystal structure of Cph001-D189N in complex with CMN IIA x-ray 1.95 A;B ; ; ; ; +8i84 pdb Crystal structure of Cph001-D189N in complex with CMN IIB x-ray 2.2 A;B ; ; ; ; +8i85 pdb Crystal structure of Cph001-D189N in complex with ATP x-ray 2.17 A;B d2b3f1;d2b3f1 286;286 ; 24..243;24..243 +8i86 pdb Crystal structure of Cph001-D189N in complex with GTP x-ray 2.23 A;B d2b3f1;d2b3f1 286;286 ; 24..243;24..243 +8i89 pdb Crystal structure of Cph001-D189N in complex with VIO x-ray 2 A;B ; ; ; ; +8i8g pdb Crystal structure of Cph001-D189N in complex with CMN IIA and ATP x-ray 3 A;B ; ; ; ; +8i8h pdb Crystal structure of Cph001-D189N in complex with VIO and ATP x-ray 2.02 A;B ; ; ; ; +8ie5 pdb Crystal structure of DAPK1 in complex with oxyresveratrol x-ray 1.803 A p53355 1430 6..291 +8ie6 pdb Crystal structure of DAPK1 in complex with pinostilbene x-ray 1.701 A p53355 1430 6..291 +8ie7 pdb Crystal structure of DAPK1 in complex with pterostilbene x-ray 1.849 A p53355 1430 6..291 +8ie8 pdb Crystal structure of DAPK1 in complex with isorhapontigenin x-ray 1.75 A p53355 1430 6..291 +8ilr pdb Cryo-EM structure of PI3Kalpha in complex with compound 16 em 3.05 A p42336 1068 699..1060 +8ils pdb Cryo-EM structure of PI3Kalpha in complex with compound 17 em 3.1 A p42336 1068 699..1060 +8ilv pdb Cryo-EM structure of PI3Kalpha in complex with compound 18 em 3.19 A p42336 1068 699..1060 +8ixi pdb Crystal structure of macrolide phosphotransferase from Klebsiella pneumoniae x-ray 2.28 A;B d8l2f8;d8l2f8 294;294 ; 31..242;31..242 +8iyj pdb Cryo-EM structure of the 48-nm repeat doublet microtubule from mouse sperm em 3.5 X6;X7;X8 q925k9;q925k9;q925k9 273;273;273 ;; 11..268;11..268;11..268 +8izc pdb Human CK1 Delta Kinase structure bound to Inhibitor x-ray 1.45 A;B p48730;p48730 415;415 ; 5..290;5..290 +8j5w pdb The crystal structure of TrkA(F589L) kinase in complex with N-(3-cyclopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-4^6-methyl-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide x-ray 2.28041 A p04629 796 494..779 +8j5x pdb The crystal structure of TrkA(G595R) kinase in complex with N-(3-cyclopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-4^6-methyl-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide x-ray 2.09192 A p04629 796 494..779 +8j61 pdb The crystal structure of TrkA kinase in complex with 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide x-ray 3.05065 A p04629 796 494..779 +8j63 pdb The crystal structure of TrkA kinase in complex with 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-11-oxo-5-oxa-10,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide x-ray 3.0005 A p04629 796 494..779 +8jbi pdb SteC 202-375 mutant- C276S x-ray 2.356 A;B;C;D d0zib5;d0zib5;d0zib5;d0zib5 457;457;457;457 ;;; ;;; +8jf3 pdb C-Src in complex with compound 9 x-ray 2.84648 A;B p12931;p12931 536;536 ; 259..529;259..529 +8jf4 pdb The crystal structure of human AURKA kinase domain in complex with AURKA-compound 9 x-ray 2.89288 A o14965 403 120..386 +8jfk pdb PhK holoenzyme in inactive state, muscle isoform em 2.9 C;G;K;O q16816;q16816;q16816;q16816 387;387;387;387 ;;; 12..325;12..325;12..325;12..325 +8jfl pdb PhK holoenzyme in active state, muscle isoform em 2.9 C;G;K;O q16816;q16816;q16816;q16816 387;387;387;387 ;;; 12..325;12..325;12..325;12..325 +8jg8 pdb The crystal structure of human aurka kinase domain in the complex with aurka-compound 25 x-ray 2.90002 A o14965 403 120..386 +8jmx pdb The crystal structure of human aurka kinase domain in complex with AURKA-A2 x-ray 2.9502 A o14965 403 120..386 +8jmz pdb FGFR1 kinase domain with sulfatinib x-ray 1.988 A;B p11362;p11362 822;822 ; 468..754;468..754 +8jn8 pdb Crystal structure of c-Src in complex with covalent inhibitor DC-Srci-6668 x-ray 1.902 A p12931 536 259..529 +8jn9 pdb Crystal structure of c-Src in complex with covalent inhibitor LW-Srci-8 x-ray 2.724 A p12931 536 259..529 +8jot pdb Crystal structure of CSF-1R kinase domain with sulfatinib x-ray 1.69 A p07333 972 551..909 +8jpb pdb cryo-EM structure of NTSR1-GRK2-Galpha(q) complexes 1 em 3.07 G +8jpc pdb cryo-EM structure of NTSR1-GRK2-Galpha(q) complexes 2 em 3.07 G +8jpd pdb Focused refinement structure of GRK2 in NTSR1-GRK2-Galpha(q) complexes em 2.81 G p21146 689 187..532 +8jup pdb Crystal structure of a receptor like kinase from rice x-ray 1.98 A q0ja29 1183 852..1176 +8juv pdb Crystal structure of a receptor like kinase with ADP x-ray 2.09 A q0ja29 1183 852..1176 +8k20 pdb Cryo-EM structure of KEOPS complex from Arabidopsis thaliana em 3.7 B q94k14 226 14..174 +8k5r pdb CDK9/cyclin T1 in complex with KB-0742 x-ray 3.751 A p50750 372 12..321 +8k78 pdb Crystal structure of cMET kinase domain bound by TPX-0022 x-ray 2.67 A p08581 1390 1079..1341 +8k79 pdb Crystal structure of c-SRC kinase domain bound by TPX-0022 x-ray 2.8 A;B p00523;p00523 533;533 ; 256..526;256..526 +8kfq pdb The crystal structure of EGFR(T797M/L858R) with small molecule inhibitor B6 x-ray 3.22 A p00533 1210 708..1003 +8kh6 pdb Crystal structure of FGFR4 kinase domain with 8r x-ray 1.62 A p22455 802 458..743 +8kh7 pdb Crystal structure of FGFR4 kinase domain with 8zc x-ray 1.52 A p22455 802 458..743 +8kh8 pdb Crystal structure of FGFR4(V550L) kinase domain with 8z x-ray 1.49 A p22455 802 458..743 +8kh9 pdb Crystal structure of FGFR4(V550M) kinase domain with 8z x-ray 1.42 A p22455 802 458..743 +8of5 pdb Crystal structure of Aurora A 122-403 C290A, N332A, Q335A, C393A bound to ADP x-ray 1.97 A o14965 403 120..386 +8oku pdb Salt-Inducible Kinase 3 in complex with an inhibitor x-ray 3.1 A;B q9y2k2;q9y2k2 1321;1321 ; 63..751;63..751 +8omv pdb Crystal structure of the constitutively active S117E/S181E mutant of human IKK2 x-ray 4.16 A;B;C;D;E o14920;o14920;o14920;o14920;o14920 756;756;756;756;756 ;;;; 11..290;11..290;11..290;11..290;11..290 +8or0 pdb CAND1-CUL1-RBX1-SKP1-SKP2-CKS1-CDK2 em 3.1 H p24941 298 1..292 +8or4 pdb Partially dissociated CAND1-CUL1-RBX1-SKP1-SKP2-CKS1-CDK2 em 3.8 H p24941 298 1..292 +8orm pdb Cryo-EM structure of CAK-THZ1 em 1.9 J p50613 346 8..299 +8otz pdb 48-nm repeat of the native axonemal doublet microtubule from bovine sperm em 3.6 1;2;x ;; ;; ;; ;; +8our pdb CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16 x-ray 1.95 A q12852 859 104..364 +8ous pdb CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 19 x-ray 2.2 A q12852 859 104..364 +8out pdb CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 22 x-ray 1.935 A q12852 859 104..364 +8ouu pdb Crystal structure of D1228V c-MET bound by compound 29 x-ray 1.77 A;B p08581;p08581 1390;1390 ; 1079..1341;1079..1341 +8ouv pdb Crystal structure of D1228V c-MET bound by compound 15 x-ray 1.783 A;B p08581;p08581 1390;1390 ; 1079..1341;1079..1341 +8ov7 pdb Crystal structure of D1228V c-MET bound by compound 10 x-ray 1.95 A p08581 1390 1079..1341 +8ovz pdb Crystal structure of D1228V c-MET bound by compound 16 x-ray 2.206 A;B p08581;p08581 1390;1390 ; 1079..1341;1079..1341 +8ow2 pdb Crystal structure of the p110alpha catalytic subunit from homo sapiens in complex with activator 1938 x-ray 2.57 A p42336 1068 699..1060 +8ow3 pdb Crystal structure of wild-type c-MET bound by compound 2 x-ray 2.27 A p08581 1390 1079..1341 +8owg pdb Crystal structure of D1228V c-MET bound by compound 2 x-ray 2.631 A;B;C p08581;p08581;p08581 1390;1390;1390 ;; 1079..1341;1079..1341;1079..1341 +8oxm pdb ATM(Q2971A) activated by oxidative stress in complex with Mg AMP-PNP and p53 peptide em 3.3 A;B q13315;q13315 3056;3056 ; 2623..2974;2623..2974 +8oxo pdb ATM(Q2971A) dimeric C-terminal region activated by oxidative stress in complex with Mg AMP-PNP and p53 peptide em 3 A;B q13315;q13315 3056;3056 ; 2623..2974;2623..2974 +8oxp pdb ATM(Q2971A) in complex with Mg AMP-PNP em 2.6 A;B q13315;q13315 3056;3056 ; 2623..2974;2623..2974 +8oxq pdb ATM(Q2971A) dimeric C-terminal region in complex with Mg AMP-PNP em 2.5 A;B q13315;q13315 3056;3056 ; 2623..2974;2623..2974 +8p04 pdb Crystal structure of human CLK1 in complex with Leucettinib-92 x-ray 2.6 A p49759 484 150..478 +8p05 pdb Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with Leucettinib-92 x-ray 2.45 A;B p68400;p68400 391;391 ; 5..328;5..328 +8p06 pdb Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((2-(4H-1,2,4-triazol-4-yl)pyridin-4-yl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile x-ray 2.4 A;B p68400;p68400 391;391 ; 5..328;5..328 +8p07 pdb Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((3-(4H-1,2,4-triazol-4-yl)phenyl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile x-ray 2.4 A;B p68400;p68400 391;391 ; 5..328;5..328 +8p08 pdb Crystal structure of human CLK1 in complex with Leucettinib-21 x-ray 2.4 A p49759 484 150..478 +8p4z pdb Crystal structure of the human CDK7 kinase domain in complex with LDC4297 x-ray 2.75 A;B p50613;p50613 346;346 ; 8..299;8..299 +8p5g pdb Kinase domain of wild type human ULK1 in complex with compound CCT241533 x-ray 2.019 A;B o75385;o75385 1050;1050 ; 16..325;16..325 +8p5h pdb Kinase domain of mutant human ULK1 in complex with compound CCT241533 x-ray 1.941 A;B o75385;o75385 1050;1050 ; 16..325;16..325 +8p5i pdb Kinase domain of mutant human ULK1 in complex with compound XMD-17-51 x-ray 1.829 A;B;C;D o75385;o75385;o75385;o75385 1050;1050;1050;1050 ;;; 16..325;16..325;16..325;16..325 +8p5j pdb Kinase domain of mutant human ULK1 in complex with compound WZ4003 x-ray 2.164 A;B o75385;o75385 1050;1050 ; 16..325;16..325 +8p5k pdb Kinase domain of mutant human ULK1 in complex with compound MRT68921 x-ray 2.209 A;B;C;D o75385;o75385;o75385;o75385 1050;1050;1050;1050 ;;; 16..325;16..325;16..325;16..325 +8p5l pdb Kinase domain of mutant human ULK1 in complex with compound MRT67307 x-ray 1.836 A;B o75385;o75385 1050;1050 ; 16..325;16..325 +8p6v pdb Cryo-EM structure of CAK in complex with inhibitor ICEC0942 em 1.9 J p50613 346 8..299 +8p6w pdb Cryo-EM structure of CAK in complex with inhibitor BS-181 em 1.9 J p50613 346 8..299 +8p6x pdb Cryo-EM structure of CAK in complex with inhibitor BS-194 em 1.9 J p50613 346 8..299 +8p6y pdb Cryo-EM structure of CAK in complex with nucleotide analogue ATPgS em 1.9 J p50613 346 8..299 +8p6z pdb Cryo-EM structure of CAK in complex with inhibitor ICEC0510-R em 2.1 J p50613 346 8..299 +8p70 pdb Cryo-EM structure of CAK in complex with inhibitor ICEC0510-S em 2 J p50613 346 8..299 +8p71 pdb Cryo-EM structure of CAK in complex with inhibitor ICEC0574 em 2 J p50613 346 8..299 +8p72 pdb Cryo-EM structure of CAK in complex with inhibitor ICEC0768 em 1.9 J p50613 346 8..299 +8p73 pdb Cryo-EM structure of CAK in complex with inhibitor ICEC0829 em 2 J p50613 346 8..299 +8p74 pdb Cryo-EM structure of CAK in complex with inhibitor ICEC0880 (ring-up conformation) em 2.2 J p50613 346 8..299 +8p75 pdb Cryo-EM structure of CAK in complex with inhibitor ICEC0880 (ring-down conformation) em 2 J p50613 346 8..299 +8p76 pdb Cryo-EM structure of CAK in complex with inhibitor ICEC0914 em 2 J p50613 346 8..299 +8p77 pdb Cryo-EM structure of CAK in complex with inhibitor ICEC0943 em 1.8 J p50613 346 8..299 +8p78 pdb Cryo-EM structure of CAK in complex with inhibitor dinaciclib em 1.9 J p50613 346 8..299 +8p79 pdb Cryo-EM structure of CAK with averaged inhibitor density em 1.7 J p50613 346 8..299 +8p7j pdb Crystal structure of MAP2K6 with a covalent compound GCL96 x-ray 2.4 A;B p52564;p52564 334;334 ; 41..315;41..315 +8p7l pdb Cryo-EM structure of CDK7 subunit of CAK in complex with inhibitor LDC4297 em 2.1 J p50613 346 8..299 +8p81 pdb Crystal structure of human Cdk12/Cyclin K in complex with inhibitor SR-4835 x-ray 2.68 A q9nyv4 1490 721..1024 +8p9b pdb Crystal Structure of Mnk2-D228G in complex with Tinodasertib x-ray 2.59 A q9hbh9 465 87..395 +8par pdb Crystal structure of human MAP4K1 with an inhibitor, BAY-405 x-ray 2 A q92918 833 14..444 +8pas pdb Crystal structure of MAP4K1 with a SMOL inhibitor x-ray 2.7 A;B q92918;q92918 833;833 ; 14..444;14..444 +8pau pdb Crystal structure of MAP4K1 with a SMOL inhibitor x-ray 2.8 A;B q92918;q92918 833;833 ; 14..444;14..444 +8pav pdb Crystal structure of MST1 with a MAP4K1 SMOL inhibitor x-ray 1.9 A;B q13043;q13043 487;487 ; 27..285;27..285 +8paw pdb Crystal structure of MST1 with a MAP4K1 SMOL inhibitor x-ray 2.14 A;B q13043;q13043 487;487 ; 27..285;27..285 +8peh pdb Crystal structure of Lotus japonicus SYMRK kinase domain D738N x-ray 1.95 A;B;C q8lkx1;q8lkx1;q8lkx1 923;923;923 ;; 574..866;574..866;574..866 +8plz pdb Cryo-EM structure of CAK in complex with inhibitor CT7030 em 1.9 J p50613 346 8..299 +8pm3 pdb Crystal structure of MAP2K6 with a covalent compound GCL94 x-ray 2 A;B;C;D p52564;p52564;p52564;p52564 334;334;334;334 ;;; 41..315;41..315;41..315;41..315 +8pnz pdb Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 16 bound to EGFR x-ray 2.51 A p00533 1210 708..1003 +8po0 pdb Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 12 bound to EGFRinsNPG x-ray 2.523 A p00533 1210 708..1003 +8po1 pdb Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 22 bound to EGFRinsNPG [V948R] x-ray 2.11 A p00533 1210 708..1003 +8po2 pdb Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 33 bound to EGFRinsNPG [V948R] x-ray 2.28 A;B;D p00533;p00533;p00533 1210;1210;1210 ;; 708..1003;708..1003;708..1003 +8po3 pdb Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 18 bound to EGFR[V948R] x-ray 2.13 A p00533 1210 708..1003 +8po4 pdb Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 33 bound to EGFR[V948R] x-ray 1.621 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +8pod pdb Crystal structure of the kinase domain of ACVR1 (ALK2) in complex with FKBP12 and MU1700 x-ray 2.59 A q04771 509 186..496 +8pq9 pdb c-KIT kinase domain in complex with avapritinib x-ray 1.7 A;C p10721;p10721 976;976 ; 564..923;564..923 +8pqa pdb c-KIT kinase domain in complex with avapritinib derivative 4 x-ray 1.65 A;C p10721;p10721 976;976 ; 564..923;564..923 +8pqb pdb c-KIT kinase domain in complex with avapritinib derivative 8 x-ray 1.87 A p10721 976 564..923 +8pqc pdb c-KIT kinase domain in complex with avapritinib derivative 9 x-ray 1.77 A;B p10721;p10721 976;976 ; 564..923;564..923 +8pqd pdb c-KIT kinase domain in complex with avapritinib derivative 10 x-ray 1.5 A;B p10721;p10721 976;976 ; 564..923;564..923 +8pqe pdb c-KIT kinase domain in complex with avapritinib derivative 11 x-ray 2 A;B p10721;p10721 976;976 ; 564..923;564..923 +8pqf pdb c-KIT kinase domain in complex with avapritinib derivative 12 x-ray 1.9 A;C p10721;p10721 976;976 ; 564..923;564..923 +8pqg pdb c-KIT T670I mutated kinase domain in complex with avapritinib x-ray 2.4 A;C p10721;p10721 976;976 ; 564..923;564..923 +8pqh pdb PDGFRA T674I mutant kinase domain in complex with avapritinib x-ray 2.5 A p16234 1089 566..947 +8pqi pdb PDGFRA T674I mutant kinase domain in complex with avapritinib derivative 9 x-ray 2.6 A p16234 1089 566..947 +8pqj pdb PDGFRA wild-type kinase domain x-ray 1.82 A p16234 1089 566..947 +8pqk pdb APO crystal structure of PDGFRA-T674I kinase domain x-ray 2 A p16234 1089 566..947 +8pr7 pdb Aurora-A in complex with CEP192 and an inhibitory monobody x-ray 2.76 A;D ; ; ; ; +8ps7 pdb Crystal structure of Medicago truncatula LYR4 kinase domain x-ray 2.1 A;B g7k7k0;g7k7k0 660;660 ; 328..628;328..628 +8psr pdb ERK2 covalently bound to SynthRevD-12-opt artificial peptide x-ray 1.85 A +8pst pdb ERK2 covelently bound to RU60 cyclohexenone based inhibitor x-ray 1.9 A p28482 360 19..322 +8psw pdb ERK2 covalently bound to RU67 cyclohexenone based inhibitor x-ray 2 A p28482 360 19..322 +8psy pdb ERK2 covelently bound to RU68 cyclohexenone based inhibitor x-ray 2.55 A p28482 360 19..322 +8pt0 pdb ERK2 covelently bound to RU75 cyclohexenone based inhibitor x-ray 1.65 A p28482 360 19..322 +8pt1 pdb ERK2 covelently bound to RU76 cyclohexenone based inhibitor x-ray 1.8 A p28482 360 19..322 +8pt3 pdb ERK2 covelently bound to RU77 cyclohexenone based inhibitor x-ray 1.8 A p28482 360 19..322 +8pt5 pdb ERK2 covelently bound to RU187 cyclohexenone based inhibitor x-ray 1.95 A p28482 360 19..322 +8pt8 pdb JNK1 covalently bound to RU135 cyclohexenone based inhibitor x-ray 2.78 A;B;C p45983;p45983;p45983 427;427;427 ;; 12..357;12..357;12..357 +8pt9 pdb JNK1 covalently bound to BD838 cyclohexenone based inhibitor x-ray 2.7 A;B;C p45983;p45983;p45983 427;427;427 ;; 12..357;12..357;12..357 +8pta pdb JNK1 covalently bound to BD837 cyclohexenone based inhibitor x-ray 2.41 A;B;C p45983;p45983;p45983 427;427;427 ;; 12..357;12..357;12..357 +8pvo pdb Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric compound FG5 x-ray 2.25 A;B p68400;p68400 391;391 ; 5..328;5..328 +8pvp pdb Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric compound FGJG18 x-ray 2.6 A;B p68400;p68400 391;391 ; 5..328;5..328 +8pvu pdb Cryo-EM structure of DHS-ERK2 complex with 1:1 stoichiometry refined in C1 symmetry em 3.5 E p28482 360 19..322 +8pyi pdb Human IGF1R with inhibitor 6 x-ray 3.06 AAA;BBB;CCC;DDD;EEE;FFF;GGG;HHH p08069;p08069;p08069;p08069;p08069;p08069;p08069;p08069 1367;1367;1367;1367;1367;1367;1367;1367 ;;;;;;; 970..1264;970..1264;970..1264;970..1264;970..1264;970..1264;970..1264;970..1264 +8pyj pdb Human IGF1R with inhibitor 8 x-ray 2.702 AAA p08069 1367 970..1264 +8pyk pdb Human IGF1R with inhibitor 47 x-ray 2.23 AAA p08069 1367 970..1264 +8pyl pdb Human IGF1R with inhibitor 53 x-ray 2.93 AAA p08069 1367 970..1264 +8pym pdb Human IGF1R with inhibitor 54 x-ray 2.652 AAA p08069 1367 970..1264 +8pyn pdb Human IGF1R with inhibitor 56 x-ray 1.71 AAA p08069 1367 970..1264 +8pyr pdb Crystal structure of the dual T-loop phosphorylated Cdk7/CycH/Mat1 complex x-ray 2.15 A;E ; ; ; ; +8q1z pdb Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to JA-296 x-ray 1.85 A q86y07 508 23..317 +8q61 pdb Co-crystal structure of human AKT2 with compound 3 x-ray 2.32 A p31751 481 147..460 +8q6f pdb HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 4) x-ray 1.506 A q9ubf8 816 325..810 +8q6g pdb HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 8) x-ray 1.541 A q9ubf8 816 325..810 +8q6h pdb HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 11) x-ray 1.94 A q9ubf8 816 325..810 +8q77 pdb STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 GENE PRODUCT) IN COMPLEX WITH THE BISUBSTRATE INHIBITOR ARC-780 x-ray 1.255 A p19784 350 13..330 +8q9s pdb STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 GENE PRODUCT) IN COMPLEX WITH THE INHIBITOR SGC-CK2-1 x-ray 1.352 A p19784 350 13..330 +8qbu pdb STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 GENE PRODUCT) IN COMPLEX WITH THE INHIBITOR CX-4945 AND THE ALPHA-D-POCKET LIGAND 3,4-DICHLORO PHENETHYLAMINE (DPA) x-ray 1.09 A p19784 350 13..330 +8qcd pdb STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 GENE PRODUCT) IN COMPLEX WITH THE INHIBITOR 4,5,6,7-TETRABROMOBENZOTRIAZOLE x-ray 1.03 A p19784 350 13..330 +8qcg pdb STRUCTURE OF THE CATALYTIC SUBUNIT OF PROTEIN KINASE CK2 (CK2ALPHA') IN COMPLEX WITH THE NON-HYDROLYZABLE ATP ANALOGUE AMPPNP x-ray 1.04 A;B p19784;p19784 350;350 ; 13..330;13..330 +8qcw pdb The crystal structure of the truncated form of Lotus japonicus kinase 1 x-ray 2.9 A q53vm1 467 137..447 +8qel pdb PKR kinase domain- eIF2alpha in complex with compound x-ray 2.451 B p19525 551 259..536 +8qf1 pdb STRUCTURE OF THE CATALYTIC SUBUNIT OF PROTEIN KINASE CK2 (CK2ALPHA') IN COMPLEX WITH THE NON-HYDROLYZABLE GTP ANALOGUE GMPPNP x-ray 1.32 A;B p19784;p19784 350;350 ; 13..330;13..330 +8qgy pdb Cryo-EM structure of C-terminally truncated Apoptosis signal-regulating kinase 1 (ASK1) em 3.71 A;B q99683;q99683 1374;1374 ; 685..939;685..939 +8qji pdb Crystal structure of GSK3b in complex with N-(4-(5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl)pyridin-2-yl)cyclopropanecarboxamide inhibitor (TW362) x-ray 3.02 A p49841 420 55..377 +8qlq pdb Human MST3 (STK24) kinase in complex with macrocyclic inhibitor JA310 x-ray 1.64 A q9y6e0 443 36..320 +8qlr pdb Human MST3 (STK24) kinase in complex with inhibitor MR24 x-ray 1.85 A;B q9y6e0;q9y6e0 443;443 ; 36..320;36..320 +8qls pdb Human MST3 (STK24) kinase in complex with inhibitor MR26 x-ray 1.61 A q9y6e0 443 36..320 +8qlt pdb Human MST3 (STK24) kinase in complex with inhibitor MR30 x-ray 1.47 A q9y6e0 443 36..320 +8qqb pdb Crystal structure of protein kinase CK2 catalytic subunit in complex with a Dibromo Dihydro Dibenzofuranone derivative x-ray 2.26 A;B p68400;p68400 391;391 ; 5..328;5..328 +8qqg pdb Structure of BRAF in Complex With Exarafenib (KIN-2787). x-ray 2.979 A;B;C p15056;p15056;p15056 766;766;766 ;; 449..717;449..717;449..717 +8qqy pdb Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with JG165 x-ray 1.8 A p29317 976 605..909 +8qri pdb TRRAP and EP400 in the human Tip60 complex em 3.5 C q9y4a5 3859 3433..3826 +8qwy pdb Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 4-(6-((5-isopropoxy-2-methoxyphenyl)amino)pyrazin-2-yl)benzoic acid x-ray 2.6 A;B p68400;p68400 391;391 ; 5..328;5..328 +8qwz pdb Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 4-(6-(6-isopropoxy-1H-indol-1-yl)pyrazin-2-yl)benzoic acid x-ray 2.6 A;B p68400;p68400 391;391 ; 5..328;5..328 +8qxd pdb Cryo-EM structure of the cross-exon pre-B complex em 9.6 K q13523 1007 674..1005 +8r08 pdb Cryo-EM structure of the cross-exon pre-B+AMPPNP complex em 6.1 K q13523 1007 674..1005 +8r0a pdb Cryo-EM structure of the cross-exon pre-B+5'ss complex em 5.8 K q13523 1007 674..1005 +8r0h pdb Pim1 in complex with (E)-3-(2-(thiophen-2-yl)vinyl)-3,4-dihydroquinoxalin-2(1H)-one and Pimtide x-ray 1.88 A +8r0q pdb Pim1 in complex with 6-bromo-1H-benzo[d]imidazol-2-amine and Pimtide x-ray 1.7 A +8r0w pdb Pim1 in complex with 5-bromobenzo[d]oxazol-2-amine and Pimtide x-ray 1.95 A +8r0y pdb Pim1 in complex with 3-((3-hydroxyphenyl)amino)quinoxaline-2-carboxylic acid and Pimtide x-ray 2.05 A +8r10 pdb Pim1 in complex with 4-(4-hydroxystyryl)benzoic acid and Pimtide x-ray 2.2 A +8r18 pdb Pim1 in complex with (E)-4-(4-hydroxystyryl)benzoic acid and Pimtide x-ray 1.89 A +8r1k pdb Pim1 in complex with 6-bromobenzo[d]oxazol-2-amine and Pimtide x-ray 1.95 A +8r1n pdb Pim1 in complex with 4-(4-hydroxyphenethyl)benzoic acid and Pimtide x-ray 2.21 A +8r1p pdb Pim1 in complex with 6-bromobenzo[d]oxazol-2-amine and Pimtide x-ray 2.45 A +8r1t pdb Pim1 in complex with 4-(4-aminophenethyl)benzoic acid and Pimtide x-ray 2 A +8r1w pdb Pim1 in complex with 4-(5-(4-aminophenyl)-2H-1,2,3-triazol-4-yl)benzoic acid and Pimtide x-ray 2.15 A +8r25 pdb Pim1 in complex with 4-(5-(4-aminophenyl)-1H-pyrazol-1-yl)benzoic acid and Pimtide x-ray 2.1 A +8r27 pdb Pim1 in complex with (Z)-4-(1-cyano-2-(4-hydroxyphenyl)vinyl)benzoic acid and Pimtide x-ray 1.95 A +8r3x pdb Crystal structure of aPKC Iota kinase domain with LLGL2 peptide x-ray 2.591 A;B p41743;p41743 596;596 ; 252..578;252..578 +8r3y pdb Cryo EM structure of a stable LGL/aPKC Iota/Par-6 complex em 3.68 I p41743 596 252..578 +8r4o pdb Salt inducible kinase 3 in complex with inhibitor x-ray 2.725 A;C;E;G;I;K ;;;;; ;;;;; ;;;;; ;;;;; +8r4q pdb Salt inducible kinase 3 in complex with inhibitor x-ray 2.838 A;C;E;G;I;K ;;;;; ;;;;; ;;;;; ;;;;; +8r4u pdb Structure of salt-inducible kinase 3 with inhibitors x-ray 2.416 A;C;E;G ;;; ;;; ;;; ;;; +8r4v pdb Structure of Salt-inducible kinase 3 in complex with inhibitor x-ray 1.9 A;B;C q9y2k2;q9y2k2;q9y2k2 1321;1321;1321 ;; 63..751;63..751;63..751 +8r58 pdb The RSK 2 N-terminal kinase domain in complex with BMF (1-19) x-ray 2.31 A p51812 740 66..390,402..717 +8r5e pdb JNK1 covalently bound to RU77 cyclohexenone based inhibitor x-ray 1.7 A p45983 427 12..357 +8r5f pdb ERK2 covalently bound to RU83 cyclohexenone based inhibitor x-ray 1.65 A p28482 360 19..322 +8r7g pdb Crystal structure of the kinase domain of ACVR1 (ALK2) with M4K2234 x-ray 2.09 A;B;C;D q04771;q04771;q04771;q04771 509;509;509;509 ;;; 186..496;186..496;186..496;186..496 +8r8e pdb DYRK1a in Complex with 2-Cyclopentyl-7-iodo-1H-indole-3-carbonitrile x-ray 2.22 A;B;C;D q13627;q13627;q13627;q13627 763;763;763;763 ;;; 147..489;147..489;147..489;147..489 +8r99 pdb A soakable crystal form of human CDK7 in complex with AMP-PNP x-ray 1.81 A p50613 346 8..299 +8r9a pdb A soakable crystal form of human CDK7 in complex with AMP-PNP x-ray 1.71 A p50613 346 8..299 +8r9b pdb A soakable crystal form of human CDK7 in complex with AMP-PNP x-ray 2.21 A;B;C;D p50613;p50613;p50613;p50613 346;346;346;346 ;;; 8..299;8..299;8..299;8..299 +8r9o pdb A soakable crystal form of human CDK7 in complex with AMP-PNP x-ray 2.22 A;B p50613;p50613 346;346 ; 8..299;8..299 +8r9s pdb A soakable crystal form of human CDK7 in complex with AMP-PNP x-ray 2.78 A;B p50613;p50613 346;346 ; 8..299;8..299 +8r9u pdb A soakable crystal form of human CDK7 in complex with AMP-PNP x-ray 1.937 A;B p50613;p50613 346;346 ; 8..299;8..299 +8rch pdb CryoEM structure of mTORC1 with a paediatric kidney cancer-associated 1455-EWED-1458 duplication in mTOR, overall refinement em 4 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +8rck pdb CryoEM structure of mTORC1 with a paediatric kidney cancer-associated 1455-EWED-1458 duplication in mTOR, Focused on one protomer copy. em 3.4 B p42345 2549 2095..2451 +8rcn pdb CryoEM structure of mTORC1 with a paediatric kidney cancer-associated 1455-EWED-1458 duplication in mTOR, Focused region of mTOR and RAPTOR on one protomer copy. em 3.1 B p42345 2549 2095..2451 +8rdk pdb Crystal structure of human Haspin (GSG2) kinase bound to MD420 x-ray 2 A q8tf76 798 474..698 +8roz pdb Cryo-EM structure of CDK2-cyclin A in complex with CDC25A em 2.7 A p24941 298 1..292 +8rpc pdb Crystal structure of PfCLK3 with TCMDC-135051 x-ray 2.079 A w7jm86 401 54..392 +8rrq pdb Crystal structure of human SYK in complex with compound 24 x-ray 1.6 A p43405 635 375..627 +8rrz pdb Crystal structure of SYK kinase in complex with compound 1 x-ray 1.75 A p43405 635 375..627 +8ru8 pdb A crystal form of a human CDK2-CDK7 chimera x-ray 1.51 A p24941 298 1..292 +8rxr pdb Crystal structure of VPS34 in complex with inhibitor SB02024 x-ray 2.06 A;B q8neb9;q8neb9 887;887 ; 538..883;538..883 +8s3r pdb HUMAN PI3KDELTA IN COMPLEX WITH PYRIDAZINONE INHIBITOR 7 x-ray 2.28 A o00329 1044 678..1033 +8s3x pdb LIM Domain Kinase 2 (LIMK2) bound to compound 52 x-ray 2.59 A;B;C;D p53671;p53671;p53671;p53671 638;638;638;638 ;;; 304..597;304..597;304..597;304..597 +8s79 pdb Lotus japonicus NFR5 intracellular domain in complex with Nanobody 200 x-ray 2.29 A;B ; ; ; ; +8s85 pdb Crystal structure of JAK1 JH1 domain in complex with an inhibitor x-ray 1.75 A;B p23458;p23458 1154;1154 ; 565..850,873..1146;565..850,873..1146 +8s93 pdb Crystal structure of the PH-TH/kinase complex of Bruton's tyrosine kinase x-ray 2.1 A p35991 659 383..648 +8s98 pdb Crystal structure of the TYK2 pseudokinase domain in complex with compound 8 x-ray 1.87 A;B;C p29597;p29597;p29597 1187;1187;1187 ;; 576..879,887..1166;576..879,887..1166;576..879,887..1166 +8s99 pdb Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 x-ray 1.71 A;B;C p29597;p29597;p29597 1187;1187;1187 ;; 576..879,887..1166;576..879,887..1166;576..879,887..1166 +8s9a pdb Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279 x-ray 1.83 A;B;C p29597;p29597;p29597 1187;1187;1187 ;; 576..879,887..1166;576..879,887..1166;576..879,887..1166 +8s9f pdb Crystal structure of the kinase domain of Bruton's Tyrosine Kinase bound to dasatinib x-ray 2.6 A;B p35991;p35991 659;659 ; 383..648;383..648 +8s9p pdb 1:1:1 agrin/LRP4/MuSK complex em 3.8 C o15146 869 566..856 +8sam pdb Crystal structure of class III lanthipeptide synthetase LP-GS-ThurKC in complex with ATP x-ray 2.15 A;B a0a6h0tj16;a0a6h0tj16 872;872 ; 226..459;226..459 +8sao pdb Crystal structure of class III lanthipeptide synthetase ThurKC in complex with ThurA1 leader peptide x-ray 2.502 B;D a0a6h0tj16;a0a6h0tj16 872;872 ; 226..459;226..459 +8sap pdb Crystal structure of class III lanthipeptide synthetase ThurKC x-ray 2.52 A;B a0a6h0tj16;a0a6h0tj16 872;872 ; 226..459;226..459 +8sbc pdb Co-structure of Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform and brain penetrant inhibitors x-ray 2.3 A p42336 1068 699..1060 +8sbj pdb Co-structure Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform complexed with brain penetrant inhibitors x-ray 3.1 A p42336 1068 699..1060 +8sc7 pdb Structure of EGFR in complex with MTX-531 x-ray 1.984 A p00533 1210 708..1003 +8sc8 pdb Structure of PI3KG in complex with MTX-531 x-ray 2.687 A p48736 1102 728..1089 +8sf8 pdb Structure of bovine PKA bound to (R)-N-(4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl)-2-amino-4-methylpentanamide x-ray 1.7 A p00517 351 32..339 +8siv pdb Structure of Compound 2 bound to the CHK1 10-point mutant x-ray 1.759 A o14757 476 6..317 +8siw pdb Structure of Compound 5 bound to the CHK1 10-point mutant x-ray 1.877 A;B o14757;o14757 476;476 ; 6..317;6..317 +8six pdb Structure of Compound 13 bound to the CHK1 10-point mutant x-ray 1.55 A o14757 476 6..317 +8slz pdb Crystal structure of phosphorylated (T357/S358) human MLKL pseudokinase domain x-ray 2.3 A q8nb16 471 213..466 +8smc pdb Cryo-EM structure of LRRK2 bound with type-I inhibitor DNL201 em 4.02 C q5s007 2527 1884..2132 +8so9 pdb Phosphoinositide phosphate 3 kinase gamma em 3.03 A o02697 1102 728..1089 +8soa pdb Phosphoinositide phosphate 3 kinase gamma bound with ATP em 3.32 A o02697 1102 728..1089 +8sob pdb Phosphoinositide phosphate 3 kinase gamma bound with ADP em 3.9 A o02697 1102 728..1089 +8soc pdb Phosphoinositide phosphate 3 kinase gamma bound with ADP and Gbetagamma em 3.5 A o02697 1102 728..1089 +8sod pdb Phosphoinositide phosphate 3 kinase gamma bound with ADP and two Gbetagamma subunits in State 1 em 3.4 A o02697 1102 728..1089 +8soe pdb Phosphoinositide phosphate 3 kinase gamma bound with ADP and two Gbetagamma subunits in State 2 em 3.6 A o02697 1102 728..1089 +8sor pdb Structure of human PI3KC3-C1 complex em 3.96 A;B q99570;q8neb9 1358;887 ; 22..311;538..883 +8ssn pdb Abl kinase in complex with SKI and asciminib x-ray 2.86 A;B p00519;p00519 1130;1130 ; 231..498;231..498 +8sso pdb AurA bound to danusertib and inhibiting monobody Mb2 x-ray 1.97 A;D ; ; ; ; +8ssp pdb AurA bound to danusertib and activating monobody Mb1 x-ray 2.6 A +8stg pdb Discovery and clinical validation of RLY-4008, the first highly selective FGFR2 inhibitor with activity across FGFR2 alterations and resistance mutations x-ray 3.79 A;B p21802;p21802 821;821 ; 471..757;471..757 +8sv9 pdb Crystal structure of ULK1 kinase domain with inhibitor MR-2088 x-ray 2.3 A;B o75385;o75385 1050;1050 ; 16..325;16..325 +8swe pdb FGFR2 Kinase Domain Bound to Reversible Inhibitor Cmpd 3 x-ray 2.24 A;B p21802;p21802 821;821 ; 471..757;471..757 +8sxn pdb Structure of NLRP3 and NEK7 complex em 4.04 A;B q8tdx7;q8tdx7 302;302 ; 18..290;18..290 +8t2h pdb DYRK1A complex with DYR530 x-ray 1.85 A;B q13627;q13627 763;763 ; 147..489;147..489 +8t6k pdb Cryo-EM structure of tetradecameric CaMKII beta holoenzyme T287A T306A T307A em 3 A;B;C;D;E;F;G;H;I;J;K;L;M;N p08413;p08413;p42212;p42212;p08413;p42212;p42212;p08413;p08413;p42212;p42212;p42212;p42212;p42212 542;542;238;238;542;238;238;542;542;238;238;238;238;238 ;;;;;;;;;;;;; 10..293;10..293;;;10..293;;;10..293;10..293;;;;; +8t6q pdb Cryo-EM structure of dodecameric CaMKII beta holoenzyme T287A T306A T307A em 3.5 A;B;C;D;F;G;H;I;J;K;L;N p08413;p08413;p08413;p08413;p08413;p42212;p08413;p42212;p42212;p42212;p08413;p08413 542;542;542;542;542;238;542;238;238;238;542;542 ;;;;;;;;;;; 10..293;10..293;10..293;10..293;10..293;;10..293;;;;10..293;10..293 +8t7t pdb CryoEM structure of the HisRS-like domain of human GCN2 em 3.2 A;B q9p2k8;q9p2k8 1649;1649 ; 336..550,589..1021;336..550,589..1021 +8tb5 pdb TYK2 JH2 bound to Compound7 x-ray 2.32 A;B p29597;p29597 1187;1187 ; 576..879,887..1166;576..879,887..1166 +8tb6 pdb TYK2 JH2 bound to Compound14 x-ray 1.96 A;B p29597;p29597 1187;1187 ; 576..879,887..1166;576..879,887..1166 +8tdu pdb STX-478, a Mutant-Selective, Allosteric Inhibitor bound to PI3Kalpha x-ray 3.11 A;C p42336;p42336 1068;1068 ; 699..1060;699..1060 +8tgd pdb STX-478, a Mutant-Selective, Allosteric Inhibitor bound to H1047R PI3Kalpha x-ray 2.928 A;C p42336;p42336 1068;1068 ; 699..1060;699..1060 +8tjl pdb EGFR kinase in complex with pyrazolopyrimidine covalent inhibitor x-ray 2.7 A p00533 1210 708..1003 +8to3 pdb EGFR(T790M/V948R) in complex with LN5461 x-ray 2.49 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +8to4 pdb EGFR(T790M/V948R) in complex with the allosteric inhibitor FRF-06-057 x-ray 2.99 A;B;C;D p00533;p00533;p00533;p00533 1210;1210;1210;1210 ;;; 708..1003;708..1003;708..1003;708..1003 +8tq2 pdb Structure of the kinase lobe of human CDK8 kinase module em 3.8 A p49336 464 25..341 +8tqc pdb Structure of the human CDK8 kinase module em 3.8 A p49336 464 25..341 +8tqw pdb Structure of human transcriptional Mediator complex em 8.2 a +8ts7 pdb Human PI3K p85alpha/p110alpha x-ray 2.71 A p42336 1068 699..1060 +8ts8 pdb p85alpha/p110alpha heterodimer H1047R mutant x-ray 2.72 A p42336 1068 699..1060 +8ts9 pdb Human PI3K p85alpha/p110alpha H1047R bound to compound 1 x-ray 2.83 A p42336 1068 699..1060 +8tsa pdb Human PI3K p85alpha/p110alpha H1047R bound to compound 2 x-ray 2.51 A p42336 1068 699..1060 +8tsb pdb Human PI3K p85alpha/p110alpha bound to compound 2 x-ray 3.53 A p42336 1068 699..1060 +8tsc pdb Human PI3K p85alpha/p110alpha H1047R bound to compound 3 x-ray 3.62 A p42336 1068 699..1060 +8tsd pdb Human PI3K p85alpha/p110alpha bound to RLY-2608 x-ray 2.7 A p42336 1068 699..1060 +8tu3 pdb Bruton's tyrosine kinase in complex with covalent inhibitor compound 10 x-ray 1.7 A q06187 659 382..648 +8tu4 pdb Bruton's tyrosine kinase in complex with covalent inhibitor compound 25 x-ray 1.6 A q06187 659 382..648 +8tu5 pdb Bruton's tyrosine kinase in complex with covalent inhibitor compound 27 x-ray 2.1 A q06187 659 382..648 +8tu6 pdb CryoEM structure of PI3Kalpha em 3.12 A p42336 1068 699..1060 +8tuc pdb Unphosphorylated CaMKK2 in complex with CC-8977 x-ray 1.5 A q96rr4 588 153..484 +8tvm pdb IRAK4 in complex with compound 24 x-ray 2.1 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +8tvn pdb IRAK4 in complex with compound 23 x-ray 1.95 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +8twy pdb Structure of p110 alpha bound to (S)-1-(4-((2-(4-(4-(2-amino-4-(difluoromethyl)pyrimidin-5-yl)-6-(3-methylmorpholino)-1,3,5- triazin-2-yl)piperazin-1-yl)-2-oxoethoxy)methyl)piperidin-1-yl)prop-2-en-1-one (compound 9) x-ray 2.67 A p42336 1068 699..1060 +8tx0 pdb IRAK4 in complex with compound x-ray 2 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +8txy pdb X-ray crystal structure of JRD-SIK1/2i-3 bound to a MARK2-SIK2 chimera x-ray 2.1 A;B q7kzi7;q7kzi7 788;788 ; 50..305;50..305 +8txz pdb Structure of C-terminal LRRK2 bound to MLi-2 em 3.05 A q5s007 2527 1884..2132 +8tyq pdb Structure of the C-terminal half of LRRK2 bound to GZD-824 (G2019S mutant) em 2.99 A +8tzb pdb Structure of the C-terminal half of LRRK2 bound to GZD-824 (I2020T mutant) em 3.1 A +8tzc pdb Structure of C-terminal LRRK2 bound to MLi-2 (G2019S mutant) em 2.7 A +8tze pdb Structure of C-terminal half of LRRK2 bound to GZD-824 em 2.9 A q5s007 2527 1884..2132 +8tzf pdb Structure of full length LRRK2 bound to GZD-824 (I2020T mutant) em 3.4 A +8tzg pdb Structure of C-terminal LRRK2 bound to MLi-2 (I2020T mutant) em 2.7 A q5s007 2527 1884..2132 +8tzh pdb Structure of full-length LRRK2 bound to MLi-2 (I2020T mutant) em 3.9 A +8u1b pdb C-terminal LRRK2 bound to E11 DARPin em 3.7 A +8u1f pdb FGFR2 Kinase Domain Bound to Irreversible Inhibitor Cmpd 10 x-ray 3.33 A;B p21802;p21802 821;821 ; 471..757;471..757 +8u1l pdb Cryo-EM structure of the RAF1-HSP90-CDC37 complex in the closed state em 3.7 C p04049 648 344..611 +8u2d pdb Bruton's tyrosine kinase in complex with N-[(2R)-1-[(3R)-3-(methylcarbamoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]-1H-indazole-5-carboxamide x-ray 1.95 A q06187 659 382..648 +8u2e pdb Bruton's tyrosine kinase in complex with N-[(2R)-1-[(3R)-3-(methylcarbamoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]-1H-indazole-5-carboxamide x-ray 1.9 A q06187 659 382..648 +8u2o pdb Crystal Structure of Cdk-related protein kinase 6 (PK6) from Plasmodium falciparum in complex with inhibitor TCMDC-123995 x-ray 2.15 A;B q8idw1;q8idw1 305;305 ; 5..296;5..296 +8u37 pdb Crystal structure of the catalytic domain of human PKC alpha (D463N, V568I, S657E) in complex with NVP-CJL037 at 2.48-A resolution x-ray 2.48 A p17252 672 335..631 +8u4b pdb Cryo-EM structure of long form insulin receptor (IR-B) in the apo state em 3.9 A;B p06213;p06213 1382;1382 ; 996..1290;996..1290 +8u4c pdb Cryo-EM structure of long form insulin receptor (IR-B) with four IGF2 bound, symmetric conformation. em 3.6 A;B p06213;p06213 1382;1382 ; 996..1290;996..1290 +8u4e pdb Cryo-EM structure of long form insulin receptor (IR-B) with three IGF2 bound, asymmetric conformation. em 4.2 A;B p06213;p06213 1382;1382 ; 996..1290;996..1290 +8u7h pdb Cryo-EM structure of LRRK2 bound to type I inhibitor GNE-7915 em 3.8 C q5s007 2527 1884..2132 +8u7l pdb Cryo-EM structure of LRRK2 bound to type II inhibitor GZD824 em 3.6 A;B q5s007;q5s007 2527;2527 ; 1884..2132;1884..2132 +8u8a pdb Cryo-EM structure of LRRK2 bound to type II inhibitor ponatinib em 3.4 B;C q5s007;q5s007 2527;2527 ; 1884..2132;1884..2132 +8u8b pdb Cryo-EM structure of LRRK2 bound to type II inhibitor rebastinib em 3.7 A;B q5s007;q5s007 2527;2527 ; 1884..2132;1884..2132 +8u8j pdb Co-crystal structure of phosphorylated ERK2 in complex with ERK1/2 inhibitor #16 x-ray 2.1 A p28482 360 19..322 +8u8k pdb Co-crystal structure of phosphorylated ERK2 in complex with ERK1/2 inhibitor #8 x-ray 2.1 A p28482 360 19..322 +8u8x pdb crystal structure of the receptor tyrosine kinase Human HER2 (ERBB2) YVMA mutant kinase domain in complex with inhibitor compound 27 x-ray 1.69 A p04626 1255 716..992 +8uak pdb Crystal structure of the catalytic domain of human PKC alpha (D463N, V568I, S657E) in complex with Darovasertib (NVP-LXS196) at 2.82-A resolution x-ray 2.82 A p17252 672 335..631 +8uap pdb Crystal Structure of Human G Protein-Coupled Receptor Kinase 5 D311N in Complex with CCG273441 x-ray 2.5 A p34947 590 184..537 +8uaq pdb Crystal Structure of Human G Protein-Coupled Receptor Kinase 5 in Complex with GRL018-21 x-ray 2.8 A p34947 590 184..537 +8ucb pdb IRAK4 in complex with compound 8 x-ray 1.85 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +8ucc pdb IRAK4 in complex with compound 20 x-ray 1.8 A;B q9nwz3;q9nwz3 460;460 ; 156..454;156..454 +8uct pdb Crystal structure of TcPINK1 in complex with PRT x-ray 2.93 A d6wmx4 570 153..478 +8udc pdb Crystal structure of TcPINK1 in complex with CYC116 x-ray 3.1 A d6wmx4 570 153..478 +8udt pdb The X-RAY co-crystal structure of human FGFR3 and KIN-3248 x-ray 2.829 A;B;C p22607;p22607;p22607 806;806;806 ;; 463..748;463..748;463..748 +8udu pdb The X-RAY co-crystal structure of human FGFR3 and Compound 17 x-ray 1.737 A;B p22607;p22607 806;806 ; 463..748;463..748 +8udv pdb The X-RAY co-crystal structure of human FGFR3 V555M and Compound 17 x-ray 2.348 A;B;C p22607;p22607;p22607 806;806;806 ;; 463..748;463..748;463..748 +8ue1 pdb Crystal Structure of Human Fructosamine-3-kinase (FN3K) x-ray 2.85 A q9h479 309 21..307 +8uoh pdb Crystal structure of human NUAK1-MARK3 kinase domain chimera bound with small molecule inhibitor #10 x-ray 2.15 A;B p27448;p27448 753;753 ; 53..308;53..308 +8uoi pdb Crystal structure of human NUAK1-MARK3 kinase domain chimera bound with small molecule inhibitor #65 x-ray 1.8 A p27448 753 53..308 +8uoj pdb Crystal structure of human NUAK1-MARK3 kinase domain chimera bound with azepane (R)-#50 small molecule inhibitor x-ray 1.6 A p27448 753 53..308 +8uok pdb Crystal structure of human NUAK1-MARK3 (7 mutations) kinase domain chimera bound with small molecule inhibitor #31 x-ray 1.85 A;B p27448;p27448 753;753 ; 53..308;53..308 +8uol pdb Crystal structure of human NUAK1-MARK3 (6 mutations) kinase domain chimera bound with small molecule inhibitor #31 x-ray 1.9 A;B p27448;p27448 753;753 ; 53..308;53..308 +8uso pdb Full-length human CaMKII delta holoenzyme x-ray 2.3 A;B;C d6r938;d6r938;d6r938 498;498;498 ;; 10..273;10..273;10..273 +8uv0 pdb Discovery of (4-Pyrazolyl)-2-Aminopyrimidines as Potent and Selective Inhibitors of Cyclin-Dependent Kinase 2 x-ray 1.55 A p24941 298 1..292 +8uvl pdb Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site x-ray 2.43 A o75460 977 571..851 +8uvy pdb Structure of AKT1(E17K) with compound 3 x-ray 2.11 A +8uw2 pdb Structure of AKT1(E17K) with compound 3 (zinc-free) x-ray 2.2 A +8uw7 pdb Structure of AKT1(WT) with compound 3 x-ray 1.972 A +8uw9 pdb Structure of AKT1(E17K) with compound 4 x-ray 1.9 A +8uwn pdb Crystal structure of human CLK1 kinase in complex with compound 3 x-ray 1.8 A p49759 484 150..478 +8uwr pdb Crystal structure of human ACVR1 (ALK2) kinase in complex with compound 3 x-ray 2.04 A q04771 509 186..496 +8uyf pdb Structure of nucleotide-free Pediculus humanus (Ph) PINK1 dimer em 2.75 A;B e0w1i1;e0w1i1 575;575 ; 151..477;151..477 +8uyh pdb Structure of AMP-PNP-bound Pediculus humanus (Ph) PINK1 dimer em 2.84 A;B e0w1i1;e0w1i1 575;575 ; 151..477;151..477 +8uyi pdb Structure of ADP-bound and phosphorylated Pediculus humanus (Ph) PINK1 dimer em 3.13 A;B e0w1i1;e0w1i1 575;575 ; 151..477;151..477 +8v1o pdb Crystal structure of IRAK4 kinase domain with compound 4 x-ray 2.92 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +8v2f pdb Crystal structure of IRAK4 kinase domain with compound 9 x-ray 2.09 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +8v2l pdb Crystal structure of IRAK4 kinase domain with compound 8 x-ray 2.43 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +8v42 pdb Structure of Human Vaccinia-related Kinase 1 (VRK1) Bound to ACH000400 x-ray 2.3 A;B;C;D q99986;q99986;q99986;q99986 396;396;396;396 ;;; 31..340;31..340;31..340;31..340 +8v8h pdb PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 4). x-ray 3.58 A;C p42336;p42336 1068;1068 ; 699..1060;699..1060 +8v8i pdb PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket (compound 5). x-ray 3.2 A;C p42336;p42336 1068;1068 ; 699..1060;699..1060 +8v8j pdb PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5). x-ray 3.35 A;C p42336;p42336 1068;1068 ; 699..1060;699..1060 +8v8u pdb PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 12). x-ray 2.93 A;C p42336;p42336 1068;1068 ; 699..1060;699..1060 +8v8v pdb PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7). x-ray 2.61 A;C p42336;p42336 1068;1068 ; 699..1060;699..1060 +8vf6 pdb Crystal structure of Serine/threonine-protein kinase 33 (STK33) Kinase Domain in complex with inhibitor CDD-2211 x-ray 2.7 A;B q9byt3;q9byt3 514;514 ; 104..412;104..412 +8vh4 pdb Cryo-EM structure of Rab12-LRRK2 complex in the LRRK2 monomer state em 4.1 A q5s007 2527 1884..2132 +8vh5 pdb Cryo-EM structure of Rab12-LRRK2 complex in the LRRK2 dimer state em 4 A;C q5s007;q5s007 2527;2527 ; 1884..2132;1884..2132 +8vjb pdb Cryo-EM structure of short form insulin receptor (IR-A) with four IGF2 bound, symmetric conformation. em 3.6 A;B p06213;p06213 1382;1382 ; 996..1290;996..1290 +8vjc pdb Cryo-EM structure of short form insulin receptor (IR-A) with three IGF2 bound, asymmetric conformation. em 3.8 A;B p06213;p06213 1382;1382 ; 996..1290;996..1290 +8vme pdb Crystal structure of the GSK-3/Axin complex bound to a phosphorylated beta-catenin T41A peptide x-ray 2.3 A q9wv60 420 55..377 +8vmf pdb Crystal structure of a transition-state mimic of the GSK-3/Axin complex bound to a beta-catenin S45D peptide x-ray 2.5 A q9wv60 420 55..377 +8vmg pdb Crystal structure of GSK-3 26-383 bound to Axin 383-435 x-ray 2.45 A;B q9wv60;q9wv60 420;420 ; 55..377;55..377 +8vof pdb GI targeted CpPI4K inhibitor x-ray 3 A q9ubf8 816 325..810 +8vq3 pdb CDK2-CyclinE1 in complex with allosteric inhibitor I-198. x-ray 1.84 A p24941 298 1..292 +8vq4 pdb CDK2-CyclinE1 in complex with allosteric inhibitor I-125A. x-ray 1.9 A p24941 298 1..292 +8vsu pdb Cryo-EM structure of LKB1-STRADalpha-MO25alpha heterocomplex em 2.86 B;C q7rtn6;q15831 431;433 ; 57..401;41..336 +8vxd pdb Structure of Casein kinase I isoform delta (CK1d) complexed with inhibitor 7 x-ray 2.47 A;B p48730;p48730 415;415 ; 5..290;5..290 +8vxe pdb Structure of p38 alpha (Mitogen-activated protein kinase 14) complexed with inhibitor 6 x-ray 1.85 A q16539 360 9..349 +8vxf pdb Structure of Casein kinase I isoform delta (CK1d) complexed with inhibitor 15 x-ray 2.28 A;B p48730;p48730 415;415 ; 5..290;5..290 +8w1l pdb Structure of CSF1R kinase domain in complex with Cpd 32 x-ray 2.26 A p07333 972 551..909 +8w3w pdb Crystal structure of IRAK4 in complex with compound 4 x-ray 1.976 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +8w3x pdb Crystal structure of IRAK4 in complex with compound 6 x-ray 1.765 A;B;C;D q9nwz3;q9nwz3;q9nwz3;q9nwz3 460;460;460;460 ;;; 156..454;156..454;156..454;156..454 +8w5c pdb Crystal structure of FGFR4 kinase domain in complex with 8K x-ray 2.3 A;B p22455;p22455 802;802 ; 458..743;458..743 +8w7a pdb Cryo-EM structure of ClassIII Lanthipeptide modification enzyme PneKC in the presence of GTP. em 3.77 A;B a0a0h2zmf7;a0a0h2zmf7 869;869 ; 217..382;217..382 +8w7j pdb Cryo-EM structure of ClassIII Lanthipeptide modification enzyme PneKC with chain A bounded to substrate PneA and GTP. em 3.98 A;B ; ; ; ; +8w7l pdb Cryo-EM structure of ClassIII Lanthipeptide modification enzyme PneKC mutant H522A. em 3.75 A;B ; ; ; ; +8w9a pdb CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-7909 binding at an allosteric site em 2.7 A p42336 1068 699..1060 +8w9b pdb CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-8557 binding at an allosteric site em 3 A p42336 1068 699..1060 +8wd4 pdb EGFR(L858R/T790/C797S) in complex with compound 5j x-ray 2.55 A p00533 1210 708..1003 +8wdk pdb The complex structure of Cul2-VCB-Protac-Wee1 em 3.64 W p30291 646 279..580 +8wf4 pdb The Crystal Structure of RSK1 from Biortus. x-ray 2.65 A;B q15418;q15418 735;735 ; 60..381,400..719;60..381,400..719 +8wgf pdb The Crystal Structure of JNK3 from Biortus. x-ray 1.85 A p53779 464 52..396 +8wgo pdb Cryo-EM structure of ClassIII Lanthipeptide modification enzyme PneKC in the presence of PneA and GTPrS. em 3.7 A;B a0a0h2zmf7;a0a0h2zmf7 869;869 ; 217..382;217..382 +8wjy pdb PKMYT1_Cocrystal_Cpd 4 x-ray 1.88 A q99640 499 108..419 +8wm0 pdb Crystal structure of TNIK-thiopeptide wTP3 complex x-ray 2.8 A +8wsw pdb The Crystal Structure of LIMK2a from Biortus x-ray 2.5 A;B;C;D p53671;p53671;p53671;p53671 638;638;638;638 ;;; 304..597;304..597;304..597;304..597 +8wtf pdb The Crystal Structure of IRAK4 from Biortus x-ray 2 A q9nwz3 460 156..454 +8wyw pdb Crystal structure of spleen tyrosine kinase (SYK) in complex with SKI-O-592 (free form of SKI-O-703, cevidoplenib) x-ray 1.9 A;B p43405;p43405 635;635 ; 375..627;375..627 +8x06 pdb Cryo-EM structure of the IR/IGF-I complex, conformation 1 em 3.24 A;B p06213;p06213 1382;1382 ; 996..1290;996..1290 +8x23 pdb The Crystal Structure of MAPK13 from Biortus. x-ray 1.5 A o15264 365 19..314 +8x2a pdb The Crystal Structure of BMX from Biortus. x-ray 1.3 A p51813 675 396..664 +8x2m pdb Cryo-EM structure of the IR/IGF-I complex, conformation 2 em 3.31 A;B p06213;p06213 1382;1382 ; 996..1290;996..1290 +8x2o pdb RIPK2 in complex with K252 x-ray 2.26 A;B o43353;o43353 540;540 ; 11..297;11..297 +8x3m pdb Crystal structure of p38alpha with an allosteric inhibitor 2 x-ray 1.85 A q16539 360 9..349 +8x5k pdb The Crystal Structure of SYK from Biortus. x-ray 1.8 A p43405 635 375..627 +8x5l pdb The Crystal Structure of PRKACA from Biortus. x-ray 2.75 A;B p17612;p17612 351;351 ; 30..339;30..339 +8x5m pdb The Crystal Structure of JNK1 from Biortus. x-ray 2 A p45983 427 12..357 +8x5z pdb The Crystal Structure of PAK1 kinase domain from Biortus. x-ray 1.8 A q13153 545 261..522 +8x72 pdb The Crystal Structure of PLK1 from Biortus. x-ray 2.2 A p53350 603 51..338 +8x88 pdb The Crystal Structure of TNIK from Biortus. x-ray 2.7 A;B q9uke5;q9uke5 1360;1360 ; 24..290;24..290 +8x8x pdb Crystal structure of ROCK2 with GNS-2591 inhibitor x-ray 2.6 A;B o75116;o75116 1388;1388 ; 89..412;89..412 +8x8y pdb Crystal structure of ROCK2 with GNS-2660 inhibitor x-ray 3.2 A;B o75116;o75116 1388;1388 ; 89..412;89..412 +8x8z pdb Crystal structure of ROCK2 with GNS-2664 inhibitor x-ray 2.7 A;B o75116;o75116 1388;1388 ; 89..412;89..412 +8x92 pdb Crystal structure of ROCK2 with GNS-2666 inhibitor x-ray 2.2 A;B o75116;o75116 1388;1388 ; 89..412;89..412 +8xey pdb The Crystal Structure of C-terminal kinase domain of RSK2 from Biortus x-ray 2.65 A p51812 740 66..390,402..717 +8xfl pdb The Crystal Structure of MARK4 from Biortus. x-ray 3 A;B q96l34;q96l34 752;752 ; 56..311;56..311 +8xfm pdb The Crystal Structure of MNK2 from Biortus. x-ray 2.6 A q9hbh9 465 87..395 +8xfy pdb The Crystal Structure of RSK2 from Biortus. x-ray 3.2 A;B;C;D;E;F;G;H;I;J p51812;p51812;p51812;p51812;p51812;p51812;p51812;p51812;p51812;p51812 740;740;740;740;740;740;740;740;740;740 ;;;;;;;;; 66..390,402..717;66..390,402..717;66..390,402..717;66..390,402..717;66..390,402..717;66..390,402..717;66..390,402..717;66..390,402..717;66..390,402..717;66..390,402..717 +8xlo pdb FGFR1 kinase domain with a dual-warhead covalent inhibitor CXF-007 x-ray 2.36 A;B p11362;p11362 822;822 ; 468..754;468..754 +8xlq pdb FGFR4 kinase domain with a dual-warhead covalent inhibitor CXF-007 x-ray 1.95 A p22455 802 458..743 +8xn6 pdb The Crystal Structure of GSK3b from Biortus. x-ray 2.4 A;B p49841;p49841 420;420 ; 55..377;55..377 +8xn7 pdb Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 9f x-ray 2.65 A;B q92918;q92918 833;833 ; 14..444;14..444 +8xn8 pdb The Crystal Structure of SRC from Biortus. x-ray 1.95 A p05480 535 258..528 +8xov pdb The Crystal Structure of N-terminal kinase domain of human RSK-1 from Biortus. x-ray 2.55 A q15418 735 60..381,400..719 +8xox pdb The Crystal Structure of FAK2 from Biortus. x-ray 1.9 A q14289 1009 417..694 +8xpv pdb The Crystal Structure of EphA2 from Biortus. x-ray 1.55 A p29317 976 605..909 +8xpz pdb The Crystal Structure of TTBK1 from Biortus. x-ray 2.6 A q5tcy1 1321 30..311 +8xu4 pdb The Crystal Structure of MAPK2 from Biortus. x-ray 3.4 A;B;C;D;E;F;G;H;I;J;K;L p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137;p49137 400;400;400;400;400;400;400;400;400;400;400;400 ;;;;;;;;;;; 59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369;59..369 +8xvg pdb Structure of human NuA4/TIP60 complex em 9.4 L q9y4a5 3859 3433..3826 +8xvv pdb The TRRAP module of human NuA4/TIP60 complex em 3.2 L q9y4a5 3859 3433..3826 +8xx1 pdb The Crystal Structure of MAPKAP kinase 2 domain from Biortus x-ray 2.55 A p49137 400 59..369 +8xy7 pdb hPhK alpha-gamma subcomplex in active state em 2.9 C q16816 387 12..325 +8xya pdb hPhK alpha-beta-gamma-delta subcomplex in inactive state em 2.7 C q16816 387 12..325 +8xyb pdb hPhK gamma-delta subcomplex in inactive state em 3.1 C q16816 387 12..325 +8xz7 pdb FGFR1 kinase domain with a covalent inhibitor 10h x-ray 1.75 A;B p11362;p11362 822;822 ; 468..754;468..754 +8y22 pdb FGFR1 kinase domain with a covalent inhibitor 9g x-ray 2.792 A;B p11362;p11362 822;822 ; 468..754;468..754 +8y6o pdb Cryo-EM Structure of the human minor pre-B complex (pre-precatalytic spliceosome) U11 and tri-snRNP part em 3.38 Q q13523 1007 674..1005 +8ygw pdb The Crystal Structure of MAPK11 from Biortus x-ray 3.301 A q15759 364 10..348 +8ygx pdb Structure of the PYK2 from Biortus. x-ray 2 A q14289 1009 417..694 +8ygz pdb The Crystal Structure of TGF beta R2 kinase domain from Biortus. x-ray 2.1 A p37173 567 244..537 +8yhf pdb The Crystal Structure of the Type I TGF beta receptor from Biortus. x-ray 1.4 A p36897 503 180..492 +8yhk pdb The Crystal Structure of P21-Activated Kinases Pak4 from Biortus x-ray 3.3 A o96013 591 323..578 +8yhl pdb The Crystal Structure of Tgf-Beta Type I Receptor (Alk5) from Biortus x-ray 1.47 A p36897 503 180..492 +8yhw pdb The Crystal Structure of NF-kB-inducing Kinase (NIK) from Biortus x-ray 2.9 A;B;C;D q99558;q99558;q99558;q99558 947;947;947;947 ;;; 405..654;405..654;405..654;405..654 +8yki pdb FGFR-1 in complex with ligand tasurgratinib x-ray 2.79 A;B p11362;p11362 822;822 ; 468..754;468..754 +8yvv pdb The Crystal Structure of BTK from Biortus x-ray 2.25 A;B q06187;q06187 659;659 ; 382..648;382..648 +8zh5 pdb The Crystal Structure of the ROCK1 from Biortus. x-ray 3.7 A q13464 1354 73..413 +8zjv pdb Crystal Structure of the ERK2 complexed with 5-Iodotubercidin x-ray 1.8 A p28482 360 19..322 +8zkd pdb The Crystal Structure of the RON from Biortus. x-ray 2.05 A q04912 1400 1085..1344 +8ztx pdb Crystal Structure of Human Myt1 Kinase domain Bounded with compound 6b x-ray 1.70033 A q99640 499 108..419 +8zu2 pdb Crystal Structure of Human Myt1 Kinase domain Bounded with compound 8g x-ray 1.79889 A q99640 499 108..419 +8zud pdb Crystal Structure of Human Myt1 Kinase domain Bounded with compound 8f x-ray 1.5051 A q99640 499 108..419 +8zul pdb Crystal Structure of Human Myt1 Kinase domain Bounded with compound 8m x-ray 1.80026 A q99640 499 108..419 +9av6 pdb Crystal structure of CMGC family protein kinase from Trichomonas vaginalis (Apo) x-ray 2 A a2f9n1 320 21..316 +9av7 pdb Crystal structure of CMGC family protein kinase from Trichomonas vaginalis (AMP-PNP) x-ray 2.1 A a2f9n1 320 21..316 +9axa pdb CryoEM structure of activated CRAF/MEK/14-3-3 complex with NST-628 em 4.36 A;C;B;D p04049;p08515;q02750;q02750 648;218;393;393 ;;; 344..611;;63..365;63..365 +9axc pdb Activated CRAF/MEK heterotetramer from focused refinement of CRAF/MEK/14-3-3 complex em 4.16 A;C;B;D p04049;p08515;q02750;q02750 648;218;393;393 ;;; 344..611;;63..365;63..365 +9axh pdb Crystal structure of KSR1/MEK1 complex heterotetramer with NST-628 x-ray 2.81 A;B;C;D q02750;q02750;q8ivt5;q8ivt5 393;393;923;923 ;;; 63..365;63..365;597..879;597..879 +9axm pdb Crystal structure of ARAF/MEK1 complex with NST-628 and a RAF dimer x-ray 2.42 A;B;C;D q02750;p10398;q02750;p10398 393;606;393;606 ;;; 63..365;301..586;63..365;301..586 +9axx pdb Crystal structure of BRAF/MEK1 complex with NST-628 and an active RAF dimer x-ray 2.07 A;B;C;D q02750;p15056;q02750;p15056 393;766;393;766 ;;; 63..365;449..717;63..365;449..717 +9axy pdb Crystal structure of BRAF/MEK complex with NST-628 and inactive RAF x-ray 3.6 A;B p15056;q02750 766;393 ; 449..717;63..365 +9ay7 pdb Crystal structure of CRAF/MEK1 complex with NST-628 and inactive RAF x-ray 2.41 A;B p04049;q02750 648;393 ; 344..611;63..365 +9aya pdb Crystal structure of CRAF/MEK complex with NST-628 and active RAF dimer x-ray 2.59 A;B;C;D p04049;q02750;p04049;q02750 648;393;648;393 ;;; 344..611;63..365;344..611;63..365 +9b3s pdb Crystal structure of casein kinase 1 delta 1 with tethered phosphorylated tail x-ray 2.4 A;B p48730;p48730 415;415 ; 5..290;5..290 +9b9g pdb Structure of the PI4KA complex bound to Calcineurin em 3.5 A;B p42356;p42356 2102;2102 ; 1728..2095;1728..2095 +9bax pdb PI4KA complex bound to C-terminus of EFR3A em 3.65 A;B p42356;p42356 2102;2102 ; 1728..2095;1728..2095 +9bcl pdb Extracellular domain of apo GC-A, state 1 em 2.9 A;B p16066;p16066 1061;1061 ; 555..842;555..842 +9bcn pdb Extracellular domain of apo GC-A, state 2 em 2.9 A;B p16066;p16066 1061;1061 ; 555..842;555..842 +9bco pdb Intracellular domain of apo GC-A em 4.4 A;B p16066;p16066 1061;1061 ; 555..842;555..842 +9bcp pdb Kinase homology domain of apo GC-A em 4.1 A;B p16066;p16066 1061;1061 ; 555..842;555..842 +9bcq pdb Extracellular domain of GC-A bound to ANP em 3.1 A;B p16066;p16066 1061;1061 ; 555..842;555..842 +9bcs pdb Intracellular domain of GC-A bound to ANP em 4.4 A;B p16066;p16066 1061;1061 ; 555..842;555..842 +9bcv pdb Cyclase domain of GC-A bound to ANP em 3.2 A;B ; ; ; ; +9bfb pdb Crystal structure of BRAF kinase domain with PF-07284890 x-ray 1.92 A p15056 766 449..717 +9bhi pdb Crystal structure of the MerTK kinase domain with SA4488 x-ray 2.07 A q12866 999 578..872 +9bhj pdb MerTK in complex with small molecule 6-{1-[([1,1'-biphenyl]-4-yl)carbamoyl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide x-ray 2.294 A q12866 999 578..872 +9bhk pdb MerTK in complex with small molecule inhibitor 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide x-ray 2.106 A q12866 999 578..872 +9bi8 pdb Crystal structure of inhibitor GNE-6893 bound to HPK1 x-ray 2.25 A;B q92918;q92918 833;833 ; 14..444;14..444 +9bik pdb Crystal structure of inhibitor 1 bound to HPK1 x-ray 2.25 A;B q92918;q92918 833;833 ; 14..444;14..444 +9bj1 pdb Crystal structure of inhibitor GNE-6893 bound to HPK1 x-ray 2.18 A;B q92918;q92918 833;833 ; 14..444;14..444 +9bt8 pdb Structure of Src in complex with beta-arrestin 1 revealing SH3 binding sites em 3.34 C +9byj pdb Crystal Structure of Hck in complex with the Src-family kinase inhibitor A-419259 x-ray 1.8 A p08631 526 249..518 +9c1r pdb Crystal structure of mutant cMET D1228N kinase domain in complex with inhibitor compound 13 x-ray 1.59 A p08581 1390 1079..1341 +9c1w pdb Structure of AKT2 with compound 3 x-ray 2 A p31751 481 147..460 +9c47 pdb TRRAP module of the human TIP60 complex em 3.4 C q9y4a5 3859 3433..3826 +9c82 pdb Structure of human ULK1C:PI3KC3-C1 supercomplex em 6.84 A;B q99570;q8neb9 1358;887 ; 22..311;538..883 +9cd5 pdb FGFR1 Kinase Domain Soak with Inhibitor TYRA-300 x-ray 2.939 A;B p11362;p11362 822;822 ; 468..754;468..754 +9cd7 pdb FGFR3 Kinase Domain with Inhibitor TYRA-300 x-ray 2.53 A;B;C p22607;p22607;p22607 806;806;806 ;; 463..748;463..748;463..748 +9ce4 pdb Structure of CHK1 10-pt. mutant complex with LRRK2 indazole inhibitor compound 6 x-ray 1.31 A o14757 476 6..317 +9cj1 pdb Dual phosphorylated human p38 alpha bound to nilotinib x-ray 1.8 A q16539 360 9..349 +9cj2 pdb Dual phosphorylated human p38 alpha x-ray 2.83 A;B q16539;q16539 360;360 ; 9..349;9..349 +9cj3 pdb Dual phosphorylated human p38 alpha bound to pexmetinib x-ray 1.95 A q16539 360 9..349 +9cj4 pdb Dual phosphorylated human p38 alpha bound to BIRB796 x-ray 1.8 A q16539 360 9..349 +9cj5 pdb Unphosphorylated human p38 alpha bound to pexmetinib x-ray 3.3 A q16539 360 9..349 +9cmz pdb Crystal Structure of Cdk-related protein kinase 6 (PK6) from Plasmodium falciparum in complex with inhibitor KG2-051 x-ray 2.45 A;B;C q8idw1;q8idw1;q8idw1 305;305;305 ;; 5..296;5..296;5..296 +9d8e pdb Crystal structure of the ACVR1 (ALK2) Kinase Domain in complex with inhibitor CDD-2789 x-ray 1.72 A;B q04771;q04771 509;509 ; 186..496;186..496 +9d8f pdb Crystal structure of the ACVR1 (ALK2) Kinase Domain in complex with inhibitor CDD-2281 x-ray 1.86 A;B q04771;q04771 509;509 ; 186..496;186..496 +9d8s pdb Crystal Structure of calcium-dependent protein kinase 1 (CDPK1) from Cryptosporidium parvum (AMP/Mg bound) x-ray 2.12 A a3fq16 538 69..348 +9d8z pdb Crystal structure of the ACVR1 (ALK2) Kinase Domain in complex with inhibitor CDD-2282 x-ray 1.85 A;B q04771;q04771 509;509 ; 186..496;186..496 +9dk1 pdb Lexapeptide dehydratase complex LxmKY apo x-ray 2.4 A a0aax3zkt3 401 25..341 +9dk2 pdb Lexapeptide dehydratase complex LxmKY, ATP bound x-ray 2.5 A a0aax3zkt3 401 25..341 +9dk3 pdb Lexapeptide dehydratase complex LxmKY, hydrolysed ATP bound x-ray 2.3 A a0aax3zkt3 401 25..341 +9dub pdb Crystal Structure of Human DAPK1 Catalytic Subunit Complexed with Compound SRM-25-071 x-ray 1.5 A p53355 1430 6..291 +9due pdb Crystal Structure of Human DAPK1 Catalytic Subunit Complexed with Compound SRM-07-081a x-ray 1.65 A p53355 1430 6..291 +9dw4 pdb Dephosphorylated CFTR in 1:1 complex with PKA-C (site II) em 9 K +9dw5 pdb Dephosphorylated CFTR in 1:1 complex with PKA-C (site I) em 3.8 G p00517 351 32..339 +9dw7 pdb Dephosphorylated CFTR in 1:2 complex with PKA-C em 6 G;K ; ; ; ; +9dw8 pdb Dephosphorylated (E1371Q)CFTR in complex with PKA-C em 3.5 G p00517 351 32..339 +9dw9 pdb Phosphorylated (E1371Q)CFTR in complex with PKA-C em 2.8 G p00517 351 32..339 +9e4v pdb The structure of human vacuolar protein sorting 34 catalytic domain bound to MES x-ray 2.36 B q8neb9 887 538..883 +9ep8 pdb Crystal structure of ROCK2 in complex with a 8-(azaindolyl)-benzoazepinone inhibitor x-ray 2.63 A;B;C;D o75116;o75116;o75116;o75116 1388;1388;1388;1388 ;;; 89..412;89..412;89..412;89..412 +9epv pdb Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGC333 x-ray 2.3 A;B p68400;p68400 391;391 ; 5..328;5..328 +9epw pdb Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGC3336 x-ray 2.3 B p68400 391 5..328 +9epx pdb Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGC3331 x-ray 2.6 A;B p68400;p68400 391;391 ; 5..328;5..328 +9epy pdb Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGC3330 x-ray 2.65 A;B p68400;p68400 391;391 ; 5..328;5..328 +9epz pdb Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGC3337 x-ray 2.65 A;B p68400;p68400 391;391 ; 5..328;5..328 +9eq0 pdb Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGJG12 x-ray 3.15 A;B p68400;p68400 391;391 ; 5..328;5..328 +9eq1 pdb Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGJM24 x-ray 3 A;B p68400;p68400 391;391 ; 5..328;5..328 +9esa pdb Aurora-C with SER mutation in complex with INCENP peptide x-ray 2.8 AAA;BBB q9uqb9;q9uqb9 309;309 ; 28..302;28..302 +9eto pdb PsiK from Psilocybe cubensis x-ray 2.54 A;B p0dpa8;p0dpa8 362;362 ; 7..298;7..298 +9ews pdb Optimisation of Potent, Efficacious, Selective and Blood-Brain Barrier Penetrating Inhibitors Targeting EGFR Exon20 Insertion Mutations x-ray 2.435 A p00533 1210 708..1003 +9ewt pdb Optimisation of Potent, Efficacious, Selective and Blood-Brain Barrier Penetrating Inhibitors Targeting EGFR Exon20 Insertion Mutations x-ray 3.019 A;B p00533;p00533 1210;1210 ; 708..1003;708..1003 +9ez3 pdb Crystal structure of human CLK3 bound to RN129 x-ray 2.7 A p49761 490 145..479 +9ezg pdb Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((4-((2-aminoethyl)(ethyl)amino)-3-(4H-1,2,4-triazol-4-yl)phenyl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile x-ray 2.18 A;B p68400;p68400 391;391 ; 5..328;5..328 +9f3v pdb RIP2K kinase domain dimer with bound compound 37 (N399), a speific NOD1 pathway inhibitor x-ray 1.943 A;B o43353;o43353 540;540 ; 11..297;11..297 +9f44 pdb cryo-EM structure of LST2 TOS peptide bound to human mTOR complex 1 em 3.68 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +9f45 pdb cryo-EM structure of human LST2 bound to human mTOR complex 1 em 3.74 A;B p42345;p42345 2549;2549 ; 2095..2451;2095..2451 +9fet pdb Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to JA-47 x-ray 2.4 A q86y07 508 23..317 +9flb pdb Crystal structure of haspin (GSG2) in complex with MU1464 x-ray 2.5 A q8tf76 798 474..698 +9flc pdb Crystal structure of haspin (GSG2) in complex with MU1668 x-ray 2.18 A q8tf76 798 474..698 +9flo pdb Crystal structure of human Haspin (GSG2) kinase bound to MU2181 x-ray 2.9 A q8tf76 798 474..698 +9flq pdb Crystal structure of human Haspin (GSG2) kinase bound to MU1959 x-ray 1.85 A q8tf76 798 474..698 +9flr pdb Crystal structure of human Haspin (GSG2) kinase bound to MU1963 x-ray 1.91 A q8tf76 798 474..698 +9flt pdb Crystal structure of human Haspin (GSG2) kinase bound to chemical probe MU1920 x-ray 2.4 A q8tf76 798 474..698 +9fmr pdb Structure of DDB1/Cdk12/Cyclin K with molecular glue SR-4835 x-ray 3.9 B;E;H q9nyv4;q9nyv4;q9nyv4 1490;1490;1490 ;; 721..1024;721..1024;721..1024 +9fpd pdb Crystal structure of human TAK1/TAB1 fusion protein in complex with compound S1 x-ray 2.402 A q15750 504 +9fr2 pdb CDK2 in complex with WEIZ-WX-04-001 x-ray 1.6 A p24941 298 1..292 +9fyf pdb Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with TR06772818 x-ray 2.7 A;B p68400;p68400 391;391 ; 5..328;5..328 +9gb9 pdb Crystal structure of Lotus japonicus CERK6 kinase domain D460N x-ray 1.85 A;B;C;D d3ktz6;d3ktz6;d3ktz6;d3ktz6 622;622;622;622 ;;; 305..594;305..594;305..594;305..594 +9gbe pdb Structure of Human Anaplastic Lymphoma Kinase (ALK) harboring the G1202R/L1196M Compound Mutation in Complex with NVL-655 x-ray 1.58 A q9um73 1620 1089..1381 +9gfz pdb Crystal structure of Medicago Truncatula LYK3 kinase domain D459N x-ray 2.5 A;B q6ud73;q6ud73 620;620 ; 304..592;304..592 +9h46 pdb EGFR wild type in complex with 25328 x-ray 3.163 A p00533 1210 708..1003 +9inv pdb Crystal structure of DAPK1 in complex with isoliquiritigenin x-ray 1.61 A p53355 1430 6..291 +9inw pdb Crystal structure of DAPK1 in complex with compound 9 x-ray 1.52 A p53355 1430 6..291 +9inx pdb Crystal structure of DAPK1 in complex with compound 10 x-ray 1.72 A p53355 1430 6..291 diff --git a/utilities.py b/utilities.py new file mode 100644 index 0000000..cacf96e --- /dev/null +++ b/utilities.py @@ -0,0 +1,542 @@ +import os +import glob +import shutil +import pickle as p +import time +import requests +import multiprocessing +import concurrent.futures +from tqdm import tqdm +from Bio.PDB import PDBParser, PPBuilder +import pandas as pd +import mdtraj as md + +''' +This file contains utility functions for the pipeline. +IT WOULD BE VERY GOOD TO HAVE A GUI UTILITY TO VISUALISE MANIPULATIONS OF PROTEINS +''' + +def find_pdbs(directory): + """Find all PDB files in the given directory.""" + return glob.glob(os.path.join(directory, "*.pdb")) + +def find_pdbs_recursive(directory): + """Find all PDB files in the given directory and all subdirectories.""" + pdb_files = [] + for root, dirs, files in os.walk(directory): + for file in files: + if file.endswith('.pdb'): + pdb_files.append(os.path.join(root, file)) + return pdb_files + +def fname(path): + """Extract filename without extension.""" + return os.path.splitext(os.path.basename(path))[0] + +def count_pdb_files(directory, recursive=False): + """ + Count PDB files in a directory. + + Args: + directory (str): Path to the directory + recursive (bool): If True, count PDB files in subdirectories as well + + Returns: + int: Number of PDB files + """ + if recursive: + # Count PDB files recursively in all subdirectories + pdb_files = find_pdbs_recursive(directory) + return len(pdb_files) + else: + # Use the existing find_pdbs function for non-recursive counting + pdb_files = find_pdbs(directory) + return len(pdb_files) + +def create_nonreconstructed_folder(unaligned_dir, reconstructed_dir, target_dir): + """ + Create a folder with unaligned structures that have matching entries in the reconstructed folder. + + Args: + unaligned_dir (str): Path to the directory containing unaligned PDB files + reconstructed_dir (str): Path to the directory containing reconstructed PDB files + target_dir (str): Path to the target directory where matching files will be copied + """ + # Create target directory if it doesn't exist + if not os.path.exists(target_dir): + os.makedirs(target_dir) + print(f"Created directory: {target_dir}") + + # Get list of files in both directories using find_pdbs + unaligned_files = [os.path.basename(f) for f in find_pdbs(unaligned_dir)] + reconstructed_files = [os.path.basename(f) for f in find_pdbs(reconstructed_dir)] + + # Extract prefixes (first 6 characters) from reconstructed files + reconstructed_prefixes = {f[:6] for f in reconstructed_files} + + # Counter for copied files + copied_count = 0 + skipped_count = 0 + + # For each unaligned file, check if its prefix exists in reconstructed files + for unaligned_file in unaligned_files: + file_prefix = unaligned_file[:6] + + if file_prefix in reconstructed_prefixes: + source_path = os.path.join(unaligned_dir, unaligned_file) + target_path = os.path.join(target_dir, unaligned_file) + + # Copy the file + shutil.copy(source_path, target_path) + copied_count += 1 + else: + skipped_count += 1 + + print(f"Copied {copied_count} files from '{unaligned_dir}' to '{target_dir}'") + print(f"Skipped {skipped_count} files that don't have matching entries in '{reconstructed_dir}'") + print(f"These files have matching entries in '{reconstructed_dir}' based on the first 6 characters") + +def extract_sequence_from_pdb(pdb_file): + """ + Extract the amino acid sequence from a PDB file as single-letter amino acid codes. + + Args: + pdb_file (str): Path to the PDB file + + Returns: + str or None: Protein sequence (single-letter amino acids) if found, None otherwise + """ + try: + parser = PDBParser(QUIET=True) + structure = parser.get_structure('PDB', pdb_file) + + # Extract sequence from first chain (matches ca_stripper.py implementation) + for model in structure: + for chain in model: + ppb = PPBuilder() + sequence = '' + + for pp in ppb.build_peptides(chain): + sequence += pp.get_sequence() + + if sequence: + return str(sequence) + return None + except Exception as e: + print(f"Error extracting sequence from {pdb_file}: {e}") + return None + +def check_motifs_in_sequence(sequence, motifs=['DFG', 'APE']): + """ + Check if all specified motifs are present in a sequence. + + Args: + sequence (str): Protein sequence + motifs (list): List of motifs to check for (default: ['DFG', 'APE']) + + Returns: + bool: True if all motifs are present, False otherwise + """ + if sequence is None: + return False + + for motif in motifs: + if motif not in sequence: + return False + return True + +def check_motifs_in_pdb(pdb_file, motifs=['DFG', 'APE']): + """ + Check if a PDB file contains all specified motifs in its sequence. + Similar to filter_alignments_by_motifs but works directly on PDB files + without requiring alignment information. + + Args: + pdb_file (str): Path to the PDB file + motifs (list): List of motifs to check for (default: ['DFG', 'APE']) + + Returns: + bool: True if all motifs are present, False otherwise + """ + sequence = extract_sequence_from_pdb(pdb_file) + return check_motifs_in_sequence(sequence, motifs) + +def filter_pdbs_by_motifs(pdb_files, motifs=['DFG', 'APE'], verbose=True): + """ + Filter a list of PDB files to keep only those containing all specified motifs. + Similar to filter_alignments_by_motifs but works directly on PDB files. + + Args: + pdb_files (list): List of PDB file paths + motifs (list): List of motifs to check for (default: ['DFG', 'APE']) + verbose (bool): If True, print progress and statistics + + Returns: + tuple: (valid_pdbs, invalid_pdbs) where valid_pdbs contains files with all motifs + and invalid_pdbs contains files missing one or more motifs + """ + valid_pdbs = [] + invalid_pdbs = [] + + iterator = tqdm(pdb_files, desc="Filtering PDBs by motifs") if verbose else pdb_files + + for pdb_file in iterator: + if check_motifs_in_pdb(pdb_file, motifs): + valid_pdbs.append(pdb_file) + else: + invalid_pdbs.append(pdb_file) + + if verbose: + print(f"\n{len(invalid_pdbs)} / {len(pdb_files)} structures don't have {' and '.join(motifs)} motifs.") + print(f"Continuing with {len(valid_pdbs)} structures") + + return valid_pdbs, invalid_pdbs + +def copy_filtered_pdbs(source_dir, target_dir, motifs=['DFG', 'APE']): + """ + Copy PDB files that contain specified motifs from source to target directory. + + Args: + source_dir (str): Directory containing source PDB files + target_dir (str): Directory where filtered files will be copied + motifs (list): List of motifs to check for (default: ['DFG', 'APE']) + + Returns: + tuple: (valid_pdbs, invalid_pdbs) lists of file paths + """ + # Create target directory if it doesn't exist + if not os.path.exists(target_dir): + os.makedirs(target_dir) + print(f"Created directory: {target_dir}") + + # Get all PDB files in source directory + pdb_files = find_pdbs(source_dir) + + # Filter by motifs + valid_pdbs, invalid_pdbs = filter_pdbs_by_motifs(pdb_files, motifs, verbose=True) + + # Copy valid files + print(f"Copying {len(valid_pdbs)} files to {target_dir}...") + for pdb_file in tqdm(valid_pdbs, desc="Copying files"): + filename = os.path.basename(pdb_file) + target_path = os.path.join(target_dir, filename) + shutil.copy(pdb_file, target_path) + + print(f"Successfully copied {len(valid_pdbs)} files containing {' and '.join(motifs)} motifs") + + return valid_pdbs, invalid_pdbs + +def ifnotmake(dir_path): + """ + Create directory if it doesn't exist. + + Args: + dir_path (str): Path to directory + + Returns: + str: Path to directory + """ + if not os.path.isdir(dir_path): + os.makedirs(dir_path) + return dir_path + +def clear_and_make(dir_path): + """ + Clear directory contents if it exists, then ensure it exists. + Useful for ensuring clean state before copying files. + + Args: + dir_path (str): Path to directory + + Returns: + str: Path to directory + """ + if os.path.exists(dir_path): + # Remove all files in the directory + for filename in os.listdir(dir_path): + file_path = os.path.join(dir_path, filename) + if os.path.isfile(file_path): + os.remove(file_path) + elif os.path.isdir(file_path): + shutil.rmtree(file_path) + else: + # Create directory if it doesn't exist + os.makedirs(dir_path) + return dir_path + +def get_pdb_files(folder_path, exclude_combined=True, sorted_output=True): + """ + Get list of PDB files from folder, optionally excluding 'combined' files. + + Args: + folder_path (str): Path to folder + exclude_combined (bool): Whether to exclude files with 'combined' in name (default: True) + sorted_output (bool): Whether to sort the output list (default: True) + + Returns: + list: List of PDB file paths + """ + all_pdbs = find_pdbs(folder_path) + if exclude_combined: + all_pdbs = [fp for fp in all_pdbs if "combined" not in os.path.basename(fp)] + if sorted_output: + all_pdbs = sorted(all_pdbs) + return all_pdbs + +# def braf_res(folder): +# """ +# Return a sorted list of unique residue names in all PDB files of a folder, +# excluding any whose name contains 'combined'. + +# Args: +# folder (str): Path to folder containing PDB files + +# Returns: +# list: Sorted list of unique residue names + +# Raises: +# IOError: If no PDB files found in folder +# """ +# pdb_files = find_pdbs(folder) +# # Skip files that contain 'combined' in their basename +# filtered_pdb_files = [fp for fp in pdb_files if "combined" not in os.path.basename(fp)] +# if not filtered_pdb_files: +# raise IOError(f"No .pdb files found in '{folder}' (after excluding 'combined' files).") + +# all_residues = set() +# for fp in filtered_pdb_files: +# traj = md.load(fp) +# top = traj.topology +# for res in top.residues: +# all_residues.add(res.name) +# return sorted(list(all_residues)) + +def braf_res(folder=None): + """ + Return residue names from a reference PDB file. + + Args: + folder (str, optional): Path to folder containing PDB files. + If provided, uses first non-combined PDB file. + If None, uses default reference file. + + Returns: + list: List of formatted residue names (e.g., "ALA-123") + """ + if folder is not None: + # Get first PDB file from folder (excluding combined files) + pdb_files = get_pdb_files(folder, exclude_combined=True) + if pdb_files: + fp = pdb_files[0] + else: + # Fall back to default if no files found + fp = "./6UAN_chainD.pdb" + else: + fp = "./6UAN_chainD.pdb" + + top = md.load(fp).top + return [res_namer(res) for res in top.residues] + +def res_namer(res): + return f"{res.name}-{res.resSeq}" + +def make_seg(a): + seq = [t for t in a.aligned if t[0] != "-"] + return seq + +def save_cluster_labels(cluster_labels, structure_names, output_filename): + """ + Save cluster labels along with corresponding structure names to a CSV file. + + Args: + cluster_labels (array-like): Array of cluster labels + structure_names (list): List of structure names + output_filename (str): Output CSV file path + """ + # Create DataFrame with structure names and cluster labels + df = pd.DataFrame({ + 'structure': structure_names, + 'cluster': cluster_labels + }) + + # Save to CSV + df.to_csv(output_filename, index=False) + print(f"Saved cluster labels to {output_filename}") + + +def plot_distance_distributions(feature_matrix, labels, unique_pairs, + feature_indices=None, threshold=None, + max_plots=10, figsize=(8, 4), + cluster0_color='skyblue', cluster1_color='salmon'): + """ + Plot histograms comparing distance distributions between two clusters. + + Args: + feature_matrix (np.ndarray): Feature matrix (n_structures x n_features) + labels (np.ndarray): Cluster labels for each structure + unique_pairs (list): List of tuples representing residue pairs + feature_indices (list, optional): Specific feature indices to plot. If None, plots all. + threshold (float, optional): If provided, adds vertical line at this threshold + max_plots (int): Maximum number of plots to generate + figsize (tuple): Figure size for each plot + cluster0_color (str): Color for cluster 0 histogram + cluster1_color (str): Color for cluster 1 histogram + """ + import numpy as np + import matplotlib.pyplot as plt + + # If no specific features provided, plot all (up to max_plots) + if feature_indices is None: + feature_indices = list(range(min(max_plots, len(unique_pairs)))) + else: + feature_indices = list(feature_indices)[:max_plots] + + print(f"Plotting histograms for {len(feature_indices)} features...") + + for feature_idx in feature_indices: + if feature_idx >= len(unique_pairs): + continue + + pair = unique_pairs[feature_idx] + feature_label = f"{pair[0]}-{pair[1]}" + values = feature_matrix[:, feature_idx] + + # Get values for each cluster + cluster0_values = values[labels == 0] + cluster1_values = values[labels == 1] + + # Create figure + plt.figure(figsize=figsize) + + # Plot histograms + plt.hist(cluster0_values, bins=30, alpha=0.6, label='Cluster 0 (Inactive)', + color=cluster0_color, edgecolor='black') + plt.hist(cluster1_values, bins=30, alpha=0.6, label='Cluster 1 (Active)', + color=cluster1_color, edgecolor='black') + + # Add threshold line if provided + if threshold is not None: + plt.axvline(threshold, color='red', linestyle='--', + label=f'Threshold: {threshold}Å', linewidth=2) + + # Add statistics + mean0, std0 = np.mean(cluster0_values), np.std(cluster0_values) + mean1, std1 = np.mean(cluster1_values), np.std(cluster1_values) + + stats_text = f"Cluster 0: μ={mean0:.1f}Å, σ={std0:.1f}Å (n={len(cluster0_values)})\n" + stats_text += f"Cluster 1: μ={mean1:.1f}Å, σ={std1:.1f}Å (n={len(cluster1_values)})" + + plt.title(f"Distance Distribution for Residue Pair {feature_label}\n{stats_text}", + fontsize=10) + plt.xlabel("Distance (Å)", fontsize=11) + plt.ylabel("Count", fontsize=11) + plt.legend(loc='best') + plt.grid(axis='y', alpha=0.3) + plt.tight_layout() + plt.show() + + print(f"Displayed {len(feature_indices)} histogram(s)") + + +class PDBDownloader: + """ + A class to download PDB files from the RCSB database using multi-threading. + + This class implements a robust download system with retry mechanisms, + empty file detection, and parallel processing capabilities. + """ + + def __init__(self, base_url="https://files.rcsb.org/download", default_dir="Results/InterProPDBs"): + """ + Initialize the PDBDownloader. + + Args: + base_url (str): Base URL for PDB downloads + default_dir (str): Default directory for storing downloaded files + """ + self.base_url = base_url + self.default_dir = default_dir + + def download_single(self, code, pdir=None, max_retries=3): + """ + Download a single PDB file with retry mechanism and failure handling. + + Args: + code (str): PDB code to download + pdir (str): Directory to save the file + max_retries (int): Maximum number of retry attempts + + Returns: + str or None: Path to downloaded file if successful, None if failed + """ + pdb_url = f"{self.base_url}/{code}.pdb" + directory = pdir if pdir else self.default_dir + f_p = os.path.join(directory, f"{code}.pdb") + + for attempt in range(max_retries): + try: + response = requests.get(pdb_url, stream=True, timeout=10) + if response.status_code == 404: + print(f"{code}.pdb file does not exist (404 Not Found)") + return None + response.raise_for_status() + + with open(f_p, "wb") as f: + for chunk in response.iter_content(chunk_size=8192): + f.write(chunk) + + # Check file size to prevent empty files + if os.path.getsize(f_p) == 0: + print(f"{code}.pdb download failed (empty file), retrying {attempt+1}/{max_retries}...") + os.remove(f_p) + continue # Retry + + print(f"{code}.pdb downloaded successfully") + return f_p + except requests.exceptions.RequestException as e: + print(f"{code}.pdb download failed, retrying {attempt+1}/{max_retries}... Error: {e}") + time.sleep(2) + + print(f"{code}.pdb download ultimately failed") + return None + + def download_multiple(self, pdb_list, pdir=None): + """ + Download multiple PDB files sequentially. + + Args: + pdb_list (list): List of PDB codes to download + pdir (str): Directory to save the files + """ + directory = os.path.abspath(pdir if pdir else self.default_dir) + os.makedirs(directory, exist_ok=True) + + # Get already downloaded PDB files to avoid duplicate downloads + existing_files = {os.path.splitext(f)[0] for f in os.listdir(directory)} + + for code in pdb_list: + if code not in existing_files: + file_path = self.download_single(code, pdir=directory) + if file_path: + print(f"{code}.pdb downloaded successfully") + else: + print(f"{code}.pdb download failed") + + def parallel_download(self, pdb_list, pdir=None): + """ + Download PDB files in parallel using multiple threads. + + Args: + pdb_list (list): List of PDB codes to download + pdir (str): Directory to save the files + """ + max_workers = min(20, multiprocessing.cpu_count() * 2) + chunk_size = max(10, len(pdb_list) // max_workers) + splited_pdb_lists = [pdb_list[i:i+chunk_size] for i in range(0, len(pdb_list), chunk_size)] + + with concurrent.futures.ThreadPoolExecutor(max_workers=max_workers) as executor: + futures = [executor.submit(self.download_multiple, chunk, pdir) for chunk in splited_pdb_lists] + # Wait for all downloads to complete + for future in concurrent.futures.as_completed(futures): + future.result() +