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pgrinaway/gefitini_proposed.pdb

Created December 8, 2015 21:58
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Results of erlotinib --> gefitinib
Raw
gefitini_proposed.pdb
REMARK 1 CREATED WITH OPENMM 7.0, 2015-12-08
ATOM 1 C1 MOL A 1 7.845 -2.830 1.119 1.00 0.00 C
ATOM 2 C2 MOL A 1 7.971 -3.280 6.519 1.00 0.00 C
ATOM 3 C3 MOL A 1 3.091 -1.352 0.326 1.00 0.00 C
ATOM 4 C4 MOL A 1 1.588 0.808 1.213 1.00 0.00 C
ATOM 5 C5 MOL A 1 6.861 -2.381 3.280 1.00 0.00 C
ATOM 6 C6 MOL A 1 4.700 1.393 2.895 1.00 0.00 C
ATOM 7 C7 MOL A 1 3.649 -0.412 1.209 1.00 0.00 C
ATOM 8 C8 MOL A 1 2.900 0.685 1.665 1.00 0.00 C
ATOM 9 C9 MOL A 1 6.828 -2.265 1.890 1.00 0.00 C
ATOM 10 C10 MOL A 1 1.778 -1.205 -0.109 1.00 0.00 C
ATOM 11 C11 MOL A 1 1.026 -0.123 0.335 1.00 0.00 C
ATOM 12 C12 MOL A 1 7.943 -3.180 5.322 1.00 0.00 C
ATOM 13 C13 MOL A 1 7.910 -3.061 3.899 1.00 0.00 C
ATOM 14 C14 MOL A 1 4.955 -0.501 1.683 1.00 0.00 C
ATOM 15 C15 MOL A 1 -1.858 -5.575 0.288 1.00 0.00 C
ATOM 16 C16 MOL A 1 -2.740 -3.553 1.276 1.00 0.00 C
ATOM 17 C17 MOL A 1 -0.899 -6.169 -0.795 1.00 0.00 C
ATOM 18 C18 MOL A 1 -3.298 -4.556 2.324 1.00 0.00 C
ATOM 19 C19 MOL A 1 -0.568 1.244 -0.782 1.00 0.00 C
ATOM 20 C20 MOL A 1 -0.018 -4.150 -1.138 1.00 0.00 C
ATOM 21 C21 MOL A 1 -1.318 -3.390 -0.779 1.00 0.00 C
ATOM 22 C22 MOL A 1 1.187 -3.472 -0.515 1.00 0.00 C
ATOM 23 N1 MOL A 1 3.423 1.591 2.510 1.00 0.00 N
ATOM 24 N2 MOL A 1 5.511 0.387 2.528 1.00 0.00 N
ATOM 25 N3 MOL A 1 -2.296 -4.194 -0.004 1.00 0.00 N
ATOM 26 N4 MOL A 1 5.773 -1.581 1.266 1.00 0.00 N
ATOM 27 O1 MOL A 1 -0.078 -7.196 -0.205 1.00 0.00 O
ATOM 28 O2 MOL A 1 -0.262 0.042 -0.078 1.00 0.00 O
ATOM 29 O3 MOL A 1 1.244 -2.119 -0.964 1.00 0.00 O
ATOM 30 F1 MOL A 1 7.013 -2.413 4.678 1.00 0.00 F
ATOM 31 Cl1 MOL A 1 9.163 -3.868 3.015 1.00 0.00 Cl
ATOM 32 H1 MOL A 1 7.830 -2.746 0.036 1.00 0.00 H
ATOM 33 H2 MOL A 1 7.995 -3.368 7.580 1.00 0.00 H
ATOM 34 H3 MOL A 1 3.665 -2.204 -0.031 1.00 0.00 H
ATOM 35 H4 MOL A 1 0.983 1.649 1.550 1.00 0.00 H
ATOM 36 H5 MOL A 1 6.065 -1.939 3.877 1.00 0.00 H
ATOM 37 H6 MOL A 1 5.116 2.126 3.576 1.00 0.00 H
ATOM 38 H7 MOL A 1 -2.731 -6.257 0.379 1.00 0.00 H
ATOM 39 H8 MOL A 1 -1.401 -5.675 1.303 1.00 0.00 H
ATOM 40 H9 MOL A 1 -1.945 -2.933 1.728 1.00 0.00 H
ATOM 41 H10 MOL A 1 -3.455 -2.739 1.066 1.00 0.00 H
ATOM 42 H11 MOL A 1 -0.278 -5.387 -1.294 1.00 0.00 H
ATOM 43 H12 MOL A 1 -1.450 -6.682 -1.625 1.00 0.00 H
ATOM 44 H13 MOL A 1 -2.941 -4.333 3.351 1.00 0.00 H
ATOM 45 H14 MOL A 1 -4.314 -4.902 2.112 1.00 0.00 H
ATOM 46 H15 MOL A 1 -0.870 2.000 -0.050 1.00 0.00 H
ATOM 47 H16 MOL A 1 0.335 1.576 -1.302 1.00 0.00 H
ATOM 48 H17 MOL A 1 -1.355 1.038 -1.516 1.00 0.00 H
ATOM 49 H18 MOL A 1 -0.095 -5.193 -0.815 1.00 0.00 H
ATOM 50 H19 MOL A 1 0.040 -4.106 -2.230 1.00 0.00 H
ATOM 51 H20 MOL A 1 -1.815 -2.944 -1.664 1.00 0.00 H
ATOM 52 H21 MOL A 1 -1.115 -2.480 -0.187 1.00 0.00 H
ATOM 53 H22 MOL A 1 2.116 -3.969 -0.810 1.00 0.00 H
ATOM 54 H23 MOL A 1 1.102 -3.467 0.576 1.00 0.00 H
ATOM 55 H24 MOL A 1 5.546 -1.921 0.339 1.00 0.00 H
TER 56 MOL A 1
CONECT 1 2 9 32
CONECT 2 1 12 33
CONECT 3 7 10 34
CONECT 4 8 11 35
CONECT 5 9 13 36
CONECT 6 23 24 37
CONECT 7 3 8 14
CONECT 8 4 7 23
CONECT 9 1 5 26
CONECT 10 3 11 29
CONECT 11 4 10 28
CONECT 12 2 13 30
CONECT 13 5 12 31
CONECT 14 7 24 26
CONECT 15 17 25 38 39
CONECT 16 18 25 40 41
CONECT 17 15 27 42 43
CONECT 18 16 27 44 45
CONECT 19 28 46 47 48
CONECT 20 21 22 49 50
CONECT 21 20 25 51 52
CONECT 22 20 29 53 54
CONECT 23 6 8
CONECT 24 6 14
CONECT 25 15 16 21
CONECT 26 9 14 55
CONECT 27 17 18
CONECT 28 11 19
CONECT 29 10 22
CONECT 30 12
CONECT 31 13
CONECT 32 1
CONECT 33 2
CONECT 34 3
CONECT 35 4
CONECT 36 5
CONECT 37 6
CONECT 38 15
CONECT 39 15
CONECT 40 16
CONECT 41 16
CONECT 42 17
CONECT 43 17
CONECT 44 18
CONECT 45 18
CONECT 46 19
CONECT 47 19
CONECT 48 19
CONECT 49 20
CONECT 50 20
CONECT 51 21
CONECT 52 21
CONECT 53 22
CONECT 54 22
CONECT 55 26
END
Raw
gefitinib_after_dynamics.pdb
REMARK 1 CREATED WITH OPENMM 7.0, 2015-12-08
ATOM 1 C1 MOL A 1 7.845 -2.830 1.119 1.00 0.00 C
ATOM 2 C2 MOL A 1 7.971 -3.280 6.519 1.00 0.00 C
ATOM 3 C3 MOL A 1 3.091 -1.352 0.326 1.00 0.00 C
ATOM 4 C4 MOL A 1 1.588 0.808 1.213 1.00 0.00 C
ATOM 5 C5 MOL A 1 6.861 -2.381 3.280 1.00 0.00 C
ATOM 6 C6 MOL A 1 4.700 1.393 2.895 1.00 0.00 C
ATOM 7 C7 MOL A 1 3.649 -0.412 1.209 1.00 0.00 C
ATOM 8 C8 MOL A 1 2.900 0.685 1.665 1.00 0.00 C
ATOM 9 C9 MOL A 1 6.828 -2.265 1.890 1.00 0.00 C
ATOM 10 C10 MOL A 1 1.778 -1.205 -0.109 1.00 0.00 C
ATOM 11 C11 MOL A 1 1.026 -0.123 0.335 1.00 0.00 C
ATOM 12 C12 MOL A 1 7.943 -3.180 5.322 1.00 0.00 C
ATOM 13 C13 MOL A 1 7.910 -3.061 3.899 1.00 0.00 C
ATOM 14 C14 MOL A 1 4.955 -0.501 1.683 1.00 0.00 C
ATOM 15 C15 MOL A 1 -3.780 -3.804 -0.280 1.00 0.00 C
ATOM 16 C16 MOL A 1 -2.053 -5.601 0.203 1.00 0.00 C
ATOM 17 C17 MOL A 1 -4.908 -4.829 0.048 1.00 0.00 C
ATOM 18 C18 MOL A 1 -3.204 -6.130 1.099 1.00 0.00 C
ATOM 19 C19 MOL A 1 -0.568 1.244 -0.782 1.00 0.00 C
ATOM 20 C20 MOL A 1 -0.018 -4.150 -1.138 1.00 0.00 C
ATOM 21 C21 MOL A 1 -1.366 -3.465 -0.738 1.00 0.00 C
ATOM 22 C22 MOL A 1 1.187 -3.472 -0.515 1.00 0.00 C
ATOM 23 N1 MOL A 1 3.423 1.591 2.510 1.00 0.00 N
ATOM 24 N2 MOL A 1 5.511 0.387 2.528 1.00 0.00 N
ATOM 25 N3 MOL A 1 -2.467 -4.435 -0.593 1.00 0.00 N
ATOM 26 N4 MOL A 1 5.773 -1.581 1.266 1.00 0.00 N
ATOM 27 O1 MOL A 1 -4.447 -6.138 0.346 1.00 0.00 O
ATOM 28 O2 MOL A 1 -0.262 0.042 -0.078 1.00 0.00 O
ATOM 29 O3 MOL A 1 1.244 -2.119 -0.964 1.00 0.00 O
ATOM 30 F1 MOL A 1 8.499 -4.109 4.526 1.00 0.00 F
ATOM 31 Cl1 MOL A 1 9.157 -3.748 2.883 1.00 0.00 Cl
ATOM 32 H1 MOL A 1 7.830 -2.746 0.036 1.00 0.00 H
ATOM 33 H2 MOL A 1 7.995 -3.368 7.580 1.00 0.00 H
ATOM 34 H3 MOL A 1 3.665 -2.204 -0.031 1.00 0.00 H
ATOM 35 H4 MOL A 1 0.983 1.649 1.550 1.00 0.00 H
ATOM 36 H5 MOL A 1 6.065 -1.939 3.877 1.00 0.00 H
ATOM 37 H6 MOL A 1 5.116 2.126 3.576 1.00 0.00 H
ATOM 38 H7 MOL A 1 -4.158 -3.225 -1.133 1.00 0.00 H
ATOM 39 H8 MOL A 1 -3.698 -3.148 0.614 1.00 0.00 H
ATOM 40 H9 MOL A 1 -1.743 -6.471 -0.408 1.00 0.00 H
ATOM 41 H10 MOL A 1 -1.153 -5.409 0.811 1.00 0.00 H
ATOM 42 H11 MOL A 1 -5.565 -4.478 0.860 1.00 0.00 H
ATOM 43 H12 MOL A 1 -5.702 -4.837 -0.734 1.00 0.00 H
ATOM 44 H13 MOL A 1 -2.961 -7.134 1.482 1.00 0.00 H
ATOM 45 H14 MOL A 1 -3.427 -5.398 1.909 1.00 0.00 H
ATOM 46 H15 MOL A 1 -0.870 2.000 -0.050 1.00 0.00 H
ATOM 47 H16 MOL A 1 0.335 1.576 -1.302 1.00 0.00 H
ATOM 48 H17 MOL A 1 -1.260 1.014 -1.601 1.00 0.00 H
ATOM 49 H18 MOL A 1 -0.095 -5.193 -0.815 1.00 0.00 H
ATOM 50 H19 MOL A 1 0.040 -4.106 -2.230 1.00 0.00 H
ATOM 51 H20 MOL A 1 -1.684 -2.740 -1.523 1.00 0.00 H
ATOM 52 H21 MOL A 1 -1.268 -2.867 0.193 1.00 0.00 H
ATOM 53 H22 MOL A 1 2.116 -3.969 -0.810 1.00 0.00 H
ATOM 54 H23 MOL A 1 1.102 -3.467 0.576 1.00 0.00 H
ATOM 55 H24 MOL A 1 5.546 -1.921 0.339 1.00 0.00 H
TER 56 MOL A 1
CONECT 1 2 9 32
CONECT 2 1 12 33
CONECT 3 7 10 34
CONECT 4 8 11 35
CONECT 5 9 13 36
CONECT 6 23 24 37
CONECT 7 3 8 14
CONECT 8 4 7 23
CONECT 9 1 5 26
CONECT 10 3 11 29
CONECT 11 4 10 28
CONECT 12 2 13 30
CONECT 13 5 12 31
CONECT 14 7 24 26
CONECT 15 17 25 38 39
CONECT 16 18 25 40 41
CONECT 17 15 27 42 43
CONECT 18 16 27 44 45
CONECT 19 28 46 47 48
CONECT 20 21 22 49 50
CONECT 21 20 25 51 52
CONECT 22 20 29 53 54
CONECT 23 6 8
CONECT 24 6 14
CONECT 25 15 16 21
CONECT 26 9 14 55
CONECT 27 17 18
CONECT 28 11 19
CONECT 29 10 22
CONECT 30 12
CONECT 31 13
CONECT 32 1
CONECT 33 2
CONECT 34 3
CONECT 35 4
CONECT 36 5
CONECT 37 6
CONECT 38 15
CONECT 39 15
CONECT 40 16
CONECT 41 16
CONECT 42 17
CONECT 43 17
CONECT 44 18
CONECT 45 18
CONECT 46 19
CONECT 47 19
CONECT 48 19
CONECT 49 20
CONECT 50 20
CONECT 51 21
CONECT 52 21
CONECT 53 22
CONECT 54 22
CONECT 55 26
END
REMARK 1 CREATED WITH OPENMM 7.0, 2015-12-08
ATOM 1 C1 MOL A 1 3454.572-2254.61-513.373 1.00 0.00 C
ATOM 2 C2 MOL A 1 9091.846-6261.38-1333.86 1.00 0.00 C
ATOM 3 C3 MOL A 1 -3274.782354.337 470.514 1.00 0.00 C
ATOM 4 C4 MOL A 1 1678.869-584.502-329.184 1.00 0.00 C
ATOM 5 C5 MOL A 1 -3857.972711.773 571.378 1.00 0.00 C
ATOM 6 C6 MOL A 1 4903.329-3463.83-727.476 1.00 0.00 C
ATOM 7 C7 MOL A 1 -1719.101378.223 226.244 1.00 0.00 C
ATOM 8 C8 MOL A 1 -3112.702482.009 407.700 1.00 0.00 C
ATOM 9 C9 MOL A 1 -99.843 277.302 -10.778 1.00 0.00 C
ATOM 10 C10 MOL A 1 -6650.044753.194 959.047 1.00 0.00 C
ATOM 11 C11 MOL A 1 -1471.911238.498 186.979 1.00 0.00 C
ATOM 12 C12 MOL A 1 9127.886-6367.98-1332.57 1.00 0.00 C
ATOM 13 C13 MOL A 1 7539.212-5193.62-1110.57 1.00 0.00 C
ATOM 14 C14 MOL A 1 -3180.482250.165 458.147 1.00 0.00 C
ATOM 15 C15 MOL A 1 560.150-835.464 -15.647 1.00 0.00 C
ATOM 16 C16 MOL A 1 1204.585 504.535-370.287 1.00 0.00 C
ATOM 17 C17 MOL A 1 4154.269-2832.84-601.301 1.00 0.00 C
ATOM 18 C18 MOL A 1 3717.544-3760.69-357.014 1.00 0.00 C
ATOM 19 C19 MOL A 1 -20488.513495.173095.395 1.00 0.00 C
ATOM 20 C20 MOL A 1 -8167.296858.9071032.301 1.00 0.00 C
ATOM 21 C21 MOL A 1 2104.630-2086.75-217.450 1.00 0.00 C
ATOM 22 C22 MOL A 1 -6288.774750.238 872.420 1.00 0.00 C
ATOM 23 N1 MOL A 1 12384.70-8247.54-1891.31 1.00 0.00 N
ATOM 24 N2 MOL A 1 -2298.361369.099 367.781 1.00 0.00 N
ATOM 25 N3 MOL A 1 2184.251-1991.29-251.936 1.00 0.00 N
ATOM 26 N4 MOL A 1 -15754.510920.432323.970 1.00 0.00 N
ATOM 27 O1 MOL A 1 8850.703-5987.77-1298.19 1.00 0.00 O
ATOM 28 O2 MOL A 1 -16079.110490.142465.772 1.00 0.00 O
ATOM 29 O3 MOL A 1 5315.529-3102.19-864.640 1.00 0.00 O
ATOM 30 F1 MOL A 1 2399.811-1926.75-333.040 1.00 0.00 F
ATOM 31 Cl1 MOL A 1 7005.068-4926.13-1022.89 1.00 0.00 Cl
ATOM 32 H1 MOL A 1 2994.568-1918.90-435.279 1.00 0.00 H
ATOM 33 H2 MOL A 1 7962.797-5457.58-1123.00 1.00 0.00 H
ATOM 34 H3 MOL A 1 -2741.941980.124 359.280 1.00 0.00 H
ATOM 35 H4 MOL A 1 2967.187-1384.68-508.576 1.00 0.00 H
ATOM 36 H5 MOL A 1 -6094.774220.272 895.500 1.00 0.00 H
ATOM 37 H6 MOL A 1 4582.643-3273.39-676.769 1.00 0.00 H
ATOM 38 H7 MOL A 1 -126.733-1147.29 204.322 1.00 0.00 H
ATOM 39 H8 MOL A 1 -126.441-1148.01 204.146 1.00 0.00 H
ATOM 40 H9 MOL A 1 -2907.67-6970.301745.078 1.00 0.00 H
ATOM 41 H10 MOL A 1 1693.3742599.449-796.953 1.00 0.00 H
ATOM 42 H11 MOL A 1 4031.634-2844.82-571.415 1.00 0.00 H
ATOM 43 H12 MOL A 1 4031.592-2844.38-569.937 1.00 0.00 H
ATOM 44 H13 MOL A 1 3803.027-3303.46-447.460 1.00 0.00 H
ATOM 45 H14 MOL A 1 3803.410-3304.96-447.789 1.00 0.00 H
ATOM 46 H15 MOL A 1 -20722.313650.223135.360 1.00 0.00 H
ATOM 47 H16 MOL A 1 -20723.313649.073139.128 1.00 0.00 H
ATOM 48 H17 MOL A 1 -20724.313647.403138.313 1.00 0.00 H
ATOM 49 H18 MOL A 1 -9305.496953.3121346.306 1.00 0.00 H
ATOM 50 H19 MOL A 1 -9309.056957.0701316.461 1.00 0.00 H
ATOM 51 H20 MOL A 1 4334.178 330.771-1144.61 1.00 0.00 H
ATOM 52 H21 MOL A 1 -248.508-9242.691405.870 1.00 0.00 H
ATOM 53 H22 MOL A 1 -6502.916244.753 747.654 1.00 0.00 H
ATOM 54 H23 MOL A 1 -6502.806244.738 746.630 1.00 0.00 H
ATOM 55 H24 MOL A 1 -17347.012017.152560.942 1.00 0.00 H
TER 56 MOL A 1
CONECT 1 2 9 32
CONECT 2 1 12 33
CONECT 3 7 10 34
CONECT 4 8 11 35
CONECT 5 9 13 36
CONECT 6 23 24 37
CONECT 7 3 8 14
CONECT 8 4 7 23
CONECT 9 1 5 26
CONECT 10 3 11 29
CONECT 11 4 10 28
CONECT 12 2 13 30
CONECT 13 5 12 31
CONECT 14 7 24 26
CONECT 15 17 25 38 39
CONECT 16 18 25 40 41
CONECT 17 15 27 42 43
CONECT 18 16 27 44 45
CONECT 19 28 46 47 48
CONECT 20 21 22 49 50
CONECT 21 20 25 51 52
CONECT 22 20 29 53 54
CONECT 23 6 8
CONECT 24 6 14
CONECT 25 15 16 21
CONECT 26 9 14 55
CONECT 27 17 18
CONECT 28 11 19
CONECT 29 10 22
CONECT 30 12
CONECT 31 13
CONECT 32 1
CONECT 33 2
CONECT 34 3
CONECT 35 4
CONECT 36 5
CONECT 37 6
CONECT 38 15
CONECT 39 15
CONECT 40 16
CONECT 41 16
CONECT 42 17
CONECT 43 17
CONECT 44 18
CONECT 45 18
CONECT 46 19
CONECT 47 19
CONECT 48 19
CONECT 49 20
CONECT 50 20
CONECT 51 21
CONECT 52 21
CONECT 53 22
CONECT 54 22
CONECT 55 26
END
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