4dfr.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 07-NOV-96
COMPND DIHYDROFOLATE REDUCTASE (E.C.1.5.1.3) COMPLEX WITH
AUTHOR GENERATED BY SYBYL, A PRODUCT OF TRIPOS ASSOCIATES, INC.
SEQRES 1 159 MET ILE SER LEU ILE ALA ALA LEU ALA VAL ASP ARG VAL
SEQRES 2 159 ILE GLY MET GLU ASN ALA MET PRO TRP ASN LEU PRO ALA
SEQRES 3 159 ASP LEU ALA TRP PHE LYS ARG ASN THR LEU ASP LYS PRO
SEQRES 4 159 VAL ILE MET GLY ARG HIS THR TRP GLU SER ILE GLY ARG
SEQRES 5 159 PRO LEU PRO GLY ARG LYS ASN ILE ILE LEU SER SER GLN
SEQRES 6 159 PRO GLY THR ASP ASP ARG VAL THR TRP VAL LYS SER VAL
SEQRES 7 159 ASP GLU ALA ILE ALA ALA CYS GLY ASP VAL PRO GLU ILE
SEQRES 8 159 MET VAL ILE GLY GLY GLY ARG VAL TYR GLU GLN PHE LEU
SEQRES 9 159 PRO LYS ALA GLN LYS LEU TYR LEU THR HIS ILE ASP ALA
SEQRES 10 159 GLU VAL GLU GLY ASP THR HIS PHE PRO ASP TYR GLU PRO
SEQRES 11 159 ASP ASP TRP GLU SER VAL PHE SER GLU PHE HIS ASP ALA
SEQRES 12 159 ASP ALA GLN ASN SER HIS SER TYR CYS PHE LYS ILE LEU
SEQRES 13 159 GLU ARG ARG
ATOM 1 N MET 1 24.293 59.579 4.215 1.00 0.00
ATOM 2 CA MET 1 25.127 58.554 4.958 1.00 0.00
ATOM 3 C MET 1 24.186 58.457 6.297 1.00 0.00
ATOM 4 O MET 1 23.827 59.402 6.804 1.00 0.00
ATOM 5 CB MET 1 26.311 59.103 5.385 1.00 0.00
ATOM 6 CG MET 1 27.346 58.263 5.966 1.00 0.00
ATOM 7 SD MET 1 28.097 59.208 7.157 1.00 0.00
ATOM 8 CE MET 1 28.875 60.685 6.576 1.00 0.00
ATOM 9 H MET 1 23.380 59.817 4.547 1.00 0.00
ATOM 10 HA MET 1 25.271 57.610 4.413 1.00 0.00
ATOM 11 HB2 MET 1 26.054 59.857 6.144 1.00 0.00
ATOM 12 HB1 MET 1 26.761 59.600 4.513 1.00 0.00
ATOM 13 HG2 MET 1 28.075 57.966 5.197 1.00 0.00
ATOM 14 HG1 MET 1 26.901 57.363 6.416 1.00 0.00
ATOM 15 LPD2 MET 1 28.571 58.827 7.459 1.00 0.00
ATOM 16 LPD1 MET 1 27.625 59.385 7.612 1.00 0.00
ATOM 17 HE3 MET 1 29.664 60.425 5.855 1.00 0.00
ATOM 18 HE2 MET 1 29.319 61.224 7.426 1.00 0.00
ATOM 19 HE1 MET 1 28.127 61.325 6.086 1.00 0.00
ATOM 20 N ILE 2 23.920 57.222 6.665 1.00 0.00
ATOM 21 CA ILE 2 23.091 56.867 7.886 1.00 0.00
ATOM 22 C ILE 2 24.088 56.447 8.960 1.00 0.00
ATOM 23 O ILE 2 25.020 55.656 8.827 1.00 0.00
ATOM 24 CB ILE 2 22.121 55.672 7.672 1.00 0.00
ATOM 25 CG1 ILE 2 21.100 56.229 6.650 1.00 0.00
ATOM 26 CG2 ILE 2 21.263 55.107 8.938 1.00 0.00
ATOM 27 CD1 ILE 2 20.299 55.309 5.914 1.00 0.00
ATOM 28 H ILE 2 24.285 56.475 6.109 1.00 0.00
ATOM 29 HA ILE 2 22.516 57.748 8.207 1.00 0.00
ATOM 30 HB ILE 2 22.689 54.831 7.247 1.00 0.00
ATOM 31 HG12ILE 2 21.666 56.824 5.918 1.00 0.00
ATOM 32 HG11ILE 2 20.413 56.886 7.203 1.00 0.00
ATOM 33 HG23ILE 2 21.952 54.754 9.719 1.00 0.00
ATOM 34 HG22ILE 2 20.626 54.274 8.607 1.00 0.00
ATOM 35 HG21ILE 2 20.632 55.912 9.342 1.00 0.00
ATOM 36 HD13ILE 2 20.949 54.652 5.318 1.00 0.00
ATOM 37 HD12ILE 2 19.625 55.864 5.245 1.00 0.00
ATOM 38 HD11ILE 2 19.704 54.701 6.612 1.00 0.00
ATOM 39 N SER 3 23.864 57.125 10.173 1.00 0.00
ATOM 40 CA SER 3 24.643 56.810 11.306 1.00 0.00
ATOM 41 C SER 3 23.655 56.407 12.483 1.00 0.00
ATOM 42 O SER 3 22.615 56.915 12.468 1.00 0.00
ATOM 43 CB SER 3 25.584 57.908 11.917 1.00 0.00
ATOM 44 OG SER 3 26.335 58.368 10.681 1.00 0.00
ATOM 45 H SER 3 23.155 57.828 10.231 1.00 0.00
ATOM 46 HA SER 3 25.271 55.949 11.035 1.00 0.00
ATOM 47 HB2 SER 3 26.265 57.483 12.669 1.00 0.00
ATOM 48 HB1 SER 3 25.007 58.729 12.368 1.00 0.00
ATOM 49 HG SER 3 26.952 59.049 10.921 1.00 0.00
ATOM 50 N LEU 4 24.135 55.543 13.270 1.00 0.00
ATOM 51 CA LEU 4 23.491 55.091 14.491 1.00 0.00
ATOM 52 C LEU 4 24.265 55.607 15.654 1.00 0.00
ATOM 53 O LEU 4 25.528 55.551 15.727 1.00 0.00
ATOM 54 CB LEU 4 23.286 53.589 14.763 1.00 0.00
ATOM 55 CG LEU 4 22.294 52.855 13.726 1.00 0.00
ATOM 56 CD1 LEU 4 21.935 53.282 12.410 1.00 0.00
ATOM 57 CD2 LEU 4 22.708 51.377 13.734 1.00 0.00
ATOM 58 H LEU 4 25.021 55.142 13.036 1.00 0.00
ATOM 59 HA LEU 4 22.491 55.549 14.494 1.00 0.00
ATOM 60 HB2 LEU 4 22.871 53.476 15.775 1.00 0.00
ATOM 61 HB1 LEU 4 24.266 53.093 14.711 1.00 0.00
ATOM 62 HG LEU 4 21.326 52.901 14.246 1.00 0.00
ATOM 63 HD13LEU 4 21.443 54.264 12.465 1.00 0.00
ATOM 64 HD12LEU 4 21.246 52.551 11.962 1.00 0.00
ATOM 65 HD11LEU 4 22.840 53.360 11.790 1.00 0.00
ATOM 66 HD23LEU 4 23.754 51.288 13.406 1.00 0.00
ATOM 67 HD22LEU 4 22.059 50.811 13.049 1.00 0.00
ATOM 68 HD21LEU 4 22.607 50.973 14.752 1.00 0.00
ATOM 69 N ILE 5 23.529 56.140 16.683 1.00 0.00
ATOM 70 CA ILE 5 24.107 56.528 17.919 1.00 0.00
ATOM 71 C ILE 5 23.282 55.874 19.045 1.00 0.00
ATOM 72 O ILE 5 22.074 56.043 19.096 1.00 0.00
ATOM 73 CB ILE 5 24.195 58.134 17.941 1.00 0.00
ATOM 74 CG1 ILE 5 24.736 58.796 19.243 1.00 0.00
ATOM 75 CG2 ILE 5 22.834 58.893 17.713 1.00 0.00
ATOM 76 CD1 ILE 5 25.570 60.064 19.008 1.00 0.00
ATOM 77 H ILE 5 22.544 56.260 16.556 1.00 0.00
ATOM 78 HA ILE 5 25.133 56.136 17.983 1.00 0.00
ATOM 79 HB ILE 5 24.877 58.400 17.120 1.00 0.00
ATOM 80 HG12ILE 5 25.366 58.062 19.767 1.00 0.00
ATOM 81 HG11ILE 5 23.877 59.061 19.877 1.00 0.00
ATOM 82 HG23ILE 5 22.427 58.627 16.726 1.00 0.00
ATOM 83 HG22ILE 5 23.007 59.978 17.758 1.00 0.00
ATOM 84 HG21ILE 5 22.117 58.604 18.496 1.00 0.00
ATOM 85 HD13ILE 5 26.448 59.817 18.394 1.00 0.00
ATOM 86 HD12ILE 5 25.901 60.469 19.975 1.00 0.00
ATOM 87 HD11ILE 5 24.958 60.814 18.487 1.00 0.00
ATOM 88 N ALA 6 24.037 55.406 19.876 1.00 0.00
ATOM 89 CA ALA 6 23.547 54.606 21.016 1.00 0.00
ATOM 90 C ALA 6 24.405 54.574 22.142 1.00 0.00
ATOM 91 O ALA 6 25.743 54.760 22.259 1.00 0.00
ATOM 92 CB ALA 6 23.463 53.024 20.464 1.00 0.00
ATOM 93 H ALA 6 25.020 55.568 19.784 1.00 0.00
ATOM 94 HA ALA 6 22.557 54.975 21.322 1.00 0.00
ATOM 95 HB3 ALA 6 24.463 52.693 20.145 1.00 0.00
ATOM 96 HB2 ALA 6 22.770 52.969 19.612 1.00 0.00
ATOM 97 HB1 ALA 6 23.102 52.372 21.273 1.00 0.00
ATOM 98 N ALA 7 23.911 54.396 23.377 1.00 0.00
ATOM 99 CA ALA 7 24.545 54.348 24.709 1.00 0.00
ATOM 100 C ALA 7 24.135 52.927 25.172 1.00 0.00
ATOM 101 O ALA 7 22.979 52.443 25.238 1.00 0.00
ATOM 102 CB ALA 7 23.981 55.244 25.731 1.00 0.00
ATOM 103 H ALA 7 22.919 54.271 23.399 1.00 0.00
ATOM 104 HA ALA 7 25.633 54.490 24.634 1.00 0.00
ATOM 105 HB3 ALA 7 22.921 54.997 25.891 1.00 0.00
ATOM 106 HB2 ALA 7 24.067 56.287 25.392 1.00 0.00
ATOM 107 HB1 ALA 7 24.533 55.118 26.674 1.00 0.00
ATOM 108 N LEU 8 25.174 51.999 25.334 1.00 0.00
ATOM 109 CA LEU 8 25.137 50.594 25.695 1.00 0.00
ATOM 110 C LEU 8 25.710 50.311 26.997 1.00 0.00
ATOM 111 O LEU 8 26.740 50.723 27.438 1.00 0.00
ATOM 112 CB LEU 8 26.060 49.754 24.716 1.00 0.00
ATOM 113 CG LEU 8 25.948 49.916 23.311 1.00 0.00
ATOM 114 CD1 LEU 8 26.749 48.818 22.355 1.00 0.00
ATOM 115 CD2 LEU 8 24.824 50.279 22.443 1.00 0.00
ATOM 116 H LEU 8 26.091 52.366 25.175 1.00 0.00
ATOM 117 HA LEU 8 24.095 50.244 25.653 1.00 0.00
ATOM 118 HB2 LEU 8 25.863 48.693 24.928 1.00 0.00
ATOM 119 HB1 LEU 8 27.101 49.993 24.980 1.00 0.00
ATOM 120 HG LEU 8 26.562 50.825 23.224 1.00 0.00
ATOM 121 HD13LEU 8 27.828 48.868 22.564 1.00 0.00
ATOM 122 HD12LEU 8 26.569 49.054 21.296 1.00 0.00
ATOM 123 HD11LEU 8 26.380 47.805 22.573 1.00 0.00
ATOM 124 HD23LEU 8 24.022 49.534 22.550 1.00 0.00
ATOM 125 HD22LEU 8 25.162 50.305 21.397 1.00 0.00
ATOM 126 HD21LEU 8 24.444 51.270 22.730 1.00 0.00
ATOM 127 N ALA 9 24.964 49.569 27.754 1.00 0.00
ATOM 128 CA ALA 9 25.505 49.052 29.100 1.00 0.00
ATOM 129 C ALA 9 26.325 47.744 28.850 1.00 0.00
ATOM 130 O ALA 9 26.484 47.228 27.592 1.00 0.00
ATOM 131 CB ALA 9 24.391 48.737 29.924 1.00 0.00
ATOM 132 H ALA 9 24.037 49.332 27.464 1.00 0.00
ATOM 133 HA ALA 9 26.137 49.814 29.579 1.00 0.00
ATOM 134 HB3 ALA 9 23.781 47.963 29.435 1.00 0.00
ATOM 135 HB2 ALA 9 23.782 49.640 30.079 1.00 0.00
ATOM 136 HB1 ALA 9 24.747 48.364 30.895 1.00 0.00
ATOM 137 N VAL 10 26.889 47.155 29.770 1.00 0.00
ATOM 138 CA VAL 10 27.663 45.815 29.564 1.00 0.00
ATOM 139 C VAL 10 26.782 44.838 28.843 1.00 0.00
ATOM 140 O VAL 10 25.486 44.725 29.093 1.00 0.00
ATOM 141 CB VAL 10 28.199 45.371 30.888 1.00 0.00
ATOM 142 CG1 VAL 10 28.908 46.323 31.881 1.00 0.00
ATOM 143 CG2 VAL 10 27.052 45.016 31.866 1.00 0.00
ATOM 144 H VAL 10 26.850 47.550 30.688 1.00 0.00
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