1dwd.pdb
来自「药物开发中的基于结构的从头设计代码」· PDB 代码 · 共 800 行 · 第 1/5 页
PDB
800 行
HEADER PROTEIN 25-MAY-97
COMPND ALPHA-THROMBIN (E.C.3.4.21.5) COMPLEX WITH
AUTHOR GENERATED BY SYBYL, A PRODUCT OF TRIPOS ASSOCIATES, INC.
SEQRES 1 H 258 ILE VAL GLU GLY SER ASP ALA GLU ILE GLY MET SER PRO
SEQRES 2 H 258 TRP GLN VAL MET LEU PHE ARG LYS SER PRO GLN GLU LEU
SEQRES 3 H 258 LEU CYS GLY ALA SER LEU ILE SER ASP ARG TRP VAL LEU
SEQRES 4 H 258 THR ALA ALA HIS CYS LEU LEU TYR PRO PRO TRP ASP LYS
SEQRES 5 H 258 ASN PHE THR GLU ASN ASP LEU LEU VAL ARG ILE GLY LYS
SEQRES 6 H 258 HIS SER ARG THR ARG TYR GLU ARG ASN ILE GLU LYS ILE
SEQRES 7 H 258 SER MET LEU GLU LYS ILE TYR ILE HIS PRO ARG TYR ASN
SEQRES 8 H 258 TRP ARG GLU ASN LEU ASP ARG ASP ILE ALA LEU MET LYS
SEQRES 9 H 258 LEU LYS LYS PRO VAL ALA PHE SER ASP TYR ILE HIS PRO
SEQRES 10 H 258 VAL CYS LEU PRO ASP ARG GLU THR ALA ALA SER LEU LEU
SEQRES 11 H 258 GLN ALA GLY TYR LYS GLY ARG VAL THR GLY TRP GLY ASN
SEQRES 12 H 258 LEU LYS GLU THR TRP THR ALA ASN VAL GLY LYS GLY GLN
SEQRES 13 H 258 PRO SER VAL LEU GLN VAL VAL ASN LEU PRO ILE VAL GLU
SEQRES 14 H 258 ARG PRO VAL CYS LYS ASP SER THR ARG ILE ARG ILE THR
SEQRES 15 H 258 ASP ASN MET PHE CYS ALA GLY TYR LYS PRO ASP GLU GLY
SEQRES 16 H 258 LYS ARG GLY ASP ALA CYS GLU GLY ASP SER GLY GLY PRO
SEQRES 17 H 258 PHE VAL MET LYS SER PRO PHE ASN ASN ARG TRP TYR GLN
SEQRES 18 H 258 MET GLY ILE VAL SER TRP GLY GLU GLY CYS ASP ARG ASP
SEQRES 19 H 258 GLY LYS TYR GLY PHE TYR THR HIS VAL PHE ARG LEU LYS
SEQRES 20 H 258 LYS TRP ILE GLN LYS VAL ILE ASP GLN PHE GLY
SEQRES 1 I 11 ASP PHE GLU GLU ILE PRO GLU GLU TYR LEU GLN
SEQRES 1 L 29 GLU ALA ASP CYS GLY LEU ARG PRO LEU PHE GLU LYS LYS
SEQRES 2 L 29 SER LEU GLU ASP LYS THR GLU ARG GLU LEU LEU GLU SER
SEQRES 3 L 29 TYR ILE ASP
SSBOND 1 CYS H 42 CYS H 58
SSBOND 2 CYS H 168 CYS H 182
SSBOND 3 CYS H 191 CYS H 220
SSBOND 4 CYS H 122 CYS L 1
ATOM 1 N ILE H 16 31.329 25.864 19.265 1.00 8.05
ATOM 2 CA ILE H 16 31.678 26.737 20.368 1.00 8.95
ATOM 3 C ILE H 16 30.452 27.448 20.911 1.00 11.87
ATOM 4 O ILE H 16 29.795 28.191 20.183 1.00 12.53
ATOM 5 CB ILE H 16 32.755 27.788 19.995 1.00 6.89
ATOM 6 CG1 ILE H 16 34.002 27.161 19.358 1.00 6.70
ATOM 7 CG2 ILE H 16 33.167 28.542 21.250 1.00 6.00
ATOM 8 CD1 ILE H 16 34.837 26.316 20.321 1.00 6.00
ATOM 9 H ILE H 16 30.373 25.767 18.987 1.00 0.00
ATOM 10 HA ILE H 16 32.090 26.105 21.169 1.00 0.00
ATOM 11 HB ILE H 16 32.316 28.495 19.276 1.00 0.00
ATOM 12 HG12ILE H 16 34.637 27.972 18.970 1.00 0.00
ATOM 13 HG11ILE H 16 33.679 26.518 18.526 1.00 0.00
ATOM 14 HG23ILE H 16 32.291 29.055 21.673 1.00 0.00
ATOM 15 HG22ILE H 16 33.939 29.283 20.996 1.00 0.00
ATOM 16 HG21ILE H 16 33.569 27.833 21.989 1.00 0.00
ATOM 17 HD13ILE H 16 35.190 26.946 21.151 1.00 0.00
ATOM 18 HD12ILE H 16 35.702 25.897 19.786 1.00 0.00
ATOM 19 HD11ILE H 16 34.220 25.497 20.719 1.00 0.00
ATOM 20 N VAL H 17 30.143 27.225 22.197 1.00 13.31
ATOM 21 CA VAL H 17 28.991 27.883 22.805 1.00 10.64
ATOM 22 C VAL H 17 29.379 29.222 23.441 1.00 13.12
ATOM 23 O VAL H 17 30.323 29.325 24.213 1.00 13.31
ATOM 24 CB VAL H 17 28.257 27.034 23.821 1.00 6.00
ATOM 25 CG1 VAL H 17 26.911 27.637 24.037 1.00 6.00
ATOM 26 CG2 VAL H 17 28.125 25.594 23.386 1.00 6.00
ATOM 27 H VAL H 17 30.706 26.604 22.743 1.00 0.00
ATOM 28 HA VAL H 17 28.283 28.095 21.990 1.00 0.00
ATOM 29 HB VAL H 17 28.817 27.056 24.768 1.00 0.00
ATOM 30 HG13VAL H 17 27.026 28.661 24.422 1.00 0.00
ATOM 31 HG12VAL H 17 26.351 27.032 24.765 1.00 0.00
ATOM 32 HG11VAL H 17 26.363 27.663 23.083 1.00 0.00
ATOM 33 HG23VAL H 17 27.558 25.546 22.445 1.00 0.00
ATOM 34 HG22VAL H 17 27.595 25.023 24.163 1.00 0.00
ATOM 35 HG21VAL H 17 29.126 25.164 23.234 1.00 0.00
ATOM 36 N GLU H 18 28.640 30.251 23.106 1.00 17.12
ATOM 37 CA GLU H 18 28.878 31.580 23.638 1.00 19.43
ATOM 38 C GLU H 18 30.190 32.187 23.211 1.00 16.03
ATOM 39 O GLU H 18 30.765 33.012 23.901 1.00 15.99
ATOM 40 CB GLU H 18 28.717 31.603 25.144 1.00 26.72
ATOM 41 CG GLU H 18 27.302 31.181 25.583 1.00 34.88
ATOM 42 CD GLU H 18 26.257 32.199 25.231 1.00 42.21
ATOM 43 OE1 GLU H 18 26.354 33.378 25.562 1.00 44.27
ATOM 44 OE2 GLU H 18 25.233 31.681 24.549 1.00 44.86
ATOM 45 H GLU H 18 27.887 30.116 22.462 1.00 0.00
ATOM 46 HA GLU H 18 28.090 32.226 23.223 1.00 0.00
ATOM 47 HB2 GLU H 18 28.911 32.624 25.506 1.00 0.00
ATOM 48 HB1 GLU H 18 29.447 30.911 25.589 1.00 0.00
ATOM 49 HG2 GLU H 18 27.300 31.038 26.674 1.00 0.00
ATOM 50 HG1 GLU H 18 27.049 30.232 25.088 1.00 0.00
ATOM 51 N GLY H 19 30.650 31.792 22.050 1.00 15.65
ATOM 52 CA GLY H 19 31.899 32.312 21.540 1.00 16.30
ATOM 53 C GLY H 19 31.694 33.544 20.699 1.00 17.48
ATOM 54 O GLY H 19 30.728 34.232 20.880 1.00 23.41
ATOM 55 H GLY H 19 30.133 31.126 21.512 1.00 0.00
ATOM 56 HA1 GLY H 19 32.551 32.565 22.389 1.00 0.00
ATOM 57 HA2 GLY H 19 32.381 31.538 20.925 1.00 0.00
ATOM 58 N SER H 20 32.616 33.792 19.782 1.00 14.00
ATOM 59 CA SER H 20 32.594 34.911 18.858 1.00 11.25
ATOM 60 C SER H 20 33.231 34.581 17.522 1.00 8.67
ATOM 61 O SER H 20 33.982 33.610 17.369 1.00 6.69
ATOM 62 CB SER H 20 33.405 36.025 19.387 1.00 15.43
ATOM 63 OG SER H 20 32.725 36.627 20.416 1.00 21.73
ATOM 64 H SER H 20 33.388 33.159 19.721 1.00 0.00
ATOM 65 HA SER H 20 31.552 35.229 18.709 1.00 0.00
ATOM 66 HB2 SER H 20 33.589 36.759 18.588 1.00 0.00
ATOM 67 HB1 SER H 20 34.366 35.638 19.757 1.00 0.00
ATOM 68 HG SER H 20 33.243 37.345 20.760 1.00 0.00
ATOM 69 N ASP H 21 32.965 35.415 16.538 1.00 8.82
ATOM 70 CA ASP H 21 33.574 35.177 15.252 1.00 10.88
ATOM 71 C ASP H 21 35.016 35.477 15.409 1.00 10.06
ATOM 72 O ASP H 21 35.375 36.468 15.995 1.00 12.32
ATOM 73 CB ASP H 21 33.055 36.078 14.139 1.00 15.57
ATOM 74 CG ASP H 21 31.608 35.926 13.861 1.00 23.31
ATOM 75 OD1 ASP H 21 31.107 34.852 14.401 1.00 25.39
ATOM 76 OD2 ASP H 21 30.973 36.729 13.194 1.00 28.66
ATOM 77 H ASP H 21 32.355 36.195 16.679 1.00 0.00
ATOM 78 HA ASP H 21 33.422 34.125 14.967 1.00 0.00
ATOM 79 HB2 ASP H 21 33.610 35.844 13.218 1.00 0.00
ATOM 80 HB1 ASP H 21 33.244 37.123 14.425 1.00 0.00
ATOM 81 N ALA H 22 35.862 34.640 14.910 1.00 8.34
ATOM 82 CA ALA H 22 37.231 34.957 15.071 1.00 6.29
ATOM 83 C ALA H 22 37.580 35.958 14.026 1.00 6.97
ATOM 84 O ALA H 22 36.873 36.051 13.036 1.00 7.84
ATOM 85 CB ALA H 22 38.085 33.712 14.912 1.00 6.00
ATOM 86 H ALA H 22 35.566 33.812 14.435 1.00 0.00
ATOM 87 HA ALA H 22 37.399 35.386 16.070 1.00 0.00
ATOM 88 HB3 ALA H 22 37.931 33.288 13.909 1.00 0.00
ATOM 89 HB2 ALA H 22 37.797 32.971 15.672 1.00 0.00
ATOM 90 HB1 ALA H 22 39.145 33.976 15.040 1.00 0.00
ATOM 91 N GLU H 23 38.667 36.706 14.235 1.00 9.61
ATOM 92 CA GLU H 23 39.143 37.667 13.255 1.00 9.25
ATOM 93 C GLU H 23 39.945 36.868 12.218 1.00 11.72
ATOM 94 O GLU H 23 40.404 35.756 12.478 1.00 15.05
ATOM 95 CB GLU H 23 40.056 38.694 13.906 1.00 10.83
ATOM 96 CG GLU H 23 39.351 39.472 15.012 1.00 17.59
ATOM 97 CD GLU H 23 40.272 40.332 15.826 1.00 23.02
ATOM 98 OE1 GLU H 23 40.977 41.153 15.093 1.00 26.82
ATOM 99 OE2 GLU H 23 40.335 40.277 17.042 1.00 23.00
ATOM 100 H GLU H 23 39.169 36.601 15.093 1.00 0.00
ATOM 101 HA GLU H 23 38.293 38.176 12.778 1.00 0.00
ATOM 102 HB2 GLU H 23 40.398 39.402 13.137 1.00 0.00
ATOM 103 HB1 GLU H 23 40.924 38.174 14.337 1.00 0.00
ATOM 104 HG2 GLU H 23 38.862 38.752 15.685 1.00 0.00
ATOM 105 HG1 GLU H 23 38.590 40.118 14.551 1.00 0.00
ATOM 106 N ILE H 24 40.128 37.388 11.041 1.00 11.64
ATOM 107 CA ILE H 24 40.883 36.646 10.056 1.00 13.78
ATOM 108 C ILE H 24 42.336 36.451 10.439 1.00 14.35
ATOM 109 O ILE H 24 43.043 37.399 10.795 1.00 19.14
ATOM 110 CB ILE H 24 40.802 37.298 8.687 1.00 18.53
ATOM 111 CG1 ILE H 24 39.402 37.115 8.149 1.00 22.68
ATOM 112 CG2 ILE H 24 41.798 36.649 7.751 1.00 20.27
ATOM 113 CD1 ILE H 24 39.226 37.643 6.733 1.00 25.36
ATOM 114 H ILE H 24 39.752 38.288 10.820 1.00 0.00
ATOM 115 HA ILE H 24 40.425 35.649 9.981 1.00 0.00
ATOM 116 HB ILE H 24 41.028 38.371 8.774 1.00 0.00
ATOM 117 HG12ILE H 24 38.702 37.648 8.809 1.00 0.00
ATOM 118 HG11ILE H 24 39.164 36.041 8.153 1.00 0.00
ATOM 119 HG23ILE H 24 42.815 36.782 8.148 1.00 0.00
ATOM 120 HG22ILE H 24 41.728 37.118 6.758 1.00 0.00
ATOM 121 HG21ILE H 24 41.575 35.575 7.666 1.00 0.00
ATOM 122 HD13ILE H 24 39.440 38.722 6.715 1.00 0.00
ATOM 123 HD12ILE H 24 38.191 37.469 6.403 1.00 0.00
ATOM 124 HD11ILE H 24 39.919 37.120 6.058 1.00 0.00
ATOM 125 N GLY H 25 42.793 35.223 10.351 1.00 10.79
ATOM 126 CA GLY H 25 44.176 34.907 10.650 1.00 8.11
ATOM 127 C GLY H 25 44.521 34.916 12.110 1.00 8.55
ATOM 128 O GLY H 25 45.682 35.030 12.458 1.00 11.15
ATOM 129 H GLY H 25 42.173 34.490 10.072 1.00 0.00
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