Browse entries in the PDBbind-CN Database
HEADER 6FAP_COMPLEX COMPND 6FAP_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 B 51 LYS VAL THR CYS LEU VAL CYS ARG LYS GLY ASP ASN ASP SEQRES 2 B 51 GLU PHE LEU LEU LEU CYS ASP GLY CYS ASP ARG GLY CYS SEQRES 3 B 51 HIS ILE TYR CYS HIS ARG PRO LYS MET GLU ALA VAL PRO SEQRES 4 B 51 GLU GLY ASP TRP PHE CYS THR VAL CYS LEU ALA GLN HET ZN A 1 1 HET ZN A 2 1 HET D A 3H 24 ATOM 1 N LYS B1676 49.614 25.877 56.004 1.00 95.83 N ATOM 2 CA LYS B1676 48.393 26.596 55.534 1.00 90.27 C ATOM 3 C LYS B1676 48.184 26.439 54.029 1.00 86.45 C ATOM 4 O LYS B1676 48.994 26.906 53.224 1.00 86.18 O ATOM 5 HN3 LYS B1676 50.449 26.260 55.517 1.00 0.00 H ATOM 6 HN2 LYS B1676 49.521 24.863 55.791 1.00 0.00 H ATOM 7 HN1 LYS B1676 49.719 26.009 57.030 1.00 0.00 H ATOM 8 N VAL B1677 47.099 25.768 53.659 1.00 82.84 N ATOM 9 CA VAL B1677 46.687 25.673 52.261 1.00 79.39 C ATOM 10 C VAL B1677 46.108 27.009 51.804 1.00 76.02 C ATOM 11 O VAL B1677 45.355 27.648 52.543 1.00 75.97 O ATOM 12 CB VAL B1677 45.632 24.562 52.063 1.00 77.61 C ATOM 13 CG1 VAL B1677 45.035 24.617 50.659 1.00 73.94 C ATOM 14 CG2 VAL B1677 46.250 23.196 52.333 1.00 80.93 C ATOM 15 H VAL B1677 46.525 25.296 54.387 1.00 0.00 H ATOM 16 N THR B1678 46.469 27.429 50.592 1.00 73.38 N ATOM 17 CA THR B1678 45.948 28.670 50.017 1.00 70.64 C ATOM 18 C THR B1678 45.249 28.426 48.678 1.00 66.86 C ATOM 19 O THR B1678 45.337 27.341 48.098 1.00 65.44 O ATOM 20 CB THR B1678 47.062 29.726 49.827 1.00 73.38 C ATOM 21 OG1 THR B1678 47.838 29.416 48.663 1.00 73.08 O ATOM 22 CG2 THR B1678 47.970 29.779 51.048 1.00 78.05 C ATOM 23 HG1 THR B1678 48.548 30.097 48.550 1.00 0.00 H ATOM 24 H THR B1678 47.140 26.859 50.039 1.00 0.00 H ATOM 25 N CYS B1679 44.576 29.463 48.190 1.00 64.73 N ATOM 26 CA CYS B1679 43.679 29.355 47.047 1.00 61.47 C ATOM 27 C CYS B1679 44.402 29.809 45.783 1.00 61.96 C ATOM 28 O CYS B1679 45.095 30.830 45.784 1.00 63.95 O ATOM 29 CB CYS B1679 42.417 30.195 47.308 1.00 60.55 C ATOM 30 SG CYS B1679 41.512 30.823 45.876 1.00 57.19 S ATOM 31 H CYS B1679 44.695 30.391 48.643 1.00 0.00 H ATOM 32 N LEU B1680 44.268 29.021 44.719 1.00 59.40 N ATOM 33 CA LEU B1680 45.006 29.257 43.477 1.00 60.59 C ATOM 34 C LEU B1680 44.674 30.606 42.836 1.00 59.96 C ATOM 35 O LEU B1680 45.527 31.214 42.194 1.00 62.50 O ATOM 36 CB LEU B1680 44.729 28.135 42.471 1.00 60.00 C ATOM 37 CG LEU B1680 45.516 26.837 42.667 1.00 62.09 C ATOM 38 CD1 LEU B1680 44.943 25.732 41.789 1.00 61.50 C ATOM 39 CD2 LEU B1680 46.995 27.051 42.372 1.00 65.47 C ATOM 40 H LEU B1680 43.618 28.211 44.772 1.00 0.00 H ATOM 41 N VAL B1681 43.436 31.061 43.009 1.00 56.84 N ATOM 42 CA VAL B1681 42.961 32.273 42.354 1.00 57.76 C ATOM 43 C VAL B1681 43.428 33.523 43.096 1.00 61.48 C ATOM 44 O VAL B1681 44.191 34.318 42.549 1.00 65.67 O ATOM 45 CB VAL B1681 41.425 32.276 42.241 1.00 54.97 C ATOM 46 CG1 VAL B1681 40.929 33.566 41.600 1.00 55.76 C ATOM 47 CG2 VAL B1681 40.959 31.063 41.449 1.00 53.45 C ATOM 48 H VAL B1681 42.788 30.536 43.630 1.00 0.00 H ATOM 49 N CYS B1682 42.983 33.687 44.340 1.00 62.32 N ATOM 50 CA CYS B1682 43.208 34.935 45.080 1.00 65.40 C ATOM 51 C CYS B1682 44.474 34.910 45.945 1.00 68.29 C ATOM 52 O CYS B1682 44.879 35.943 46.480 1.00 69.99 O ATOM 53 CB CYS B1682 41.991 35.268 45.944 1.00 64.37 C ATOM 54 SG CYS B1682 41.754 34.178 47.363 1.00 64.30 S ATOM 55 H CYS B1682 42.463 32.912 44.799 1.00 0.00 H ATOM 56 N ARG B1683 45.061 33.724 46.118 1.00 69.04 N ATOM 57 CA ARG B1683 46.357 33.571 46.798 1.00 73.24 C ATOM 58 C ARG B1683 46.285 33.675 48.335 1.00 74.72 C ATOM 59 O ARG B1683 47.309 33.565 49.009 1.00 77.77 O ATOM 60 CB ARG B1683 47.378 34.577 46.247 1.00 76.56 C ATOM 61 H ARG B1683 44.583 32.873 45.758 1.00 0.00 H ATOM 62 N LYS B1684 45.082 33.843 48.885 1.00 74.13 N ATOM 63 CA LYS B1684 44.891 33.862 50.339 1.00 76.64 C ATOM 64 C LYS B1684 44.398 32.504 50.843 1.00 73.06 C ATOM 65 O LYS B1684 43.785 31.740 50.095 1.00 70.41 O ATOM 66 CB LYS B1684 43.886 34.948 50.743 1.00 78.62 C ATOM 67 CG LYS B1684 44.119 36.308 50.097 1.00 82.45 C ATOM 68 CD LYS B1684 43.546 37.437 50.949 1.00 86.55 C ATOM 69 CE LYS B1684 42.928 38.539 50.099 1.00 88.09 C ATOM 70 NZ LYS B1684 41.556 38.185 49.632 1.00 85.05 N ATOM 71 HZ1 LYS B1684 41.599 37.318 49.059 1.00 0.00 H ATOM 72 HZ2 LYS B1684 40.941 38.027 50.456 1.00 0.00 H ATOM 73 HZ3 LYS B1684 41.175 38.964 49.058 1.00 0.00 H ATOM 74 H LYS B1684 44.256 33.964 48.265 1.00 0.00 H ATOM 75 N GLY B1685 44.647 32.229 52.123 1.00 74.04 N ATOM 76 CA GLY B1685 44.182 30.995 52.765 1.00 71.66 C ATOM 77 C GLY B1685 43.218 31.245 53.914 1.00 70.07 C ATOM 78 O GLY B1685 43.219 30.511 54.902 1.00 70.96 O ATOM 79 H GLY B1685 45.190 32.914 52.687 1.00 0.00 H ATOM 80 N ASP B1686 42.382 32.271 53.772 1.00 67.62 N ATOM 81 CA ASP B1686 41.371 32.603 54.779 1.00 67.83 C ATOM 82 C ASP B1686 40.025 31.938 54.457 1.00 63.28 C ATOM 83 O ASP B1686 39.853 31.349 53.389 1.00 61.06 O ATOM 84 CB ASP B1686 41.210 34.130 54.905 1.00 70.34 C ATOM 85 CG ASP B1686 40.830 34.805 53.585 1.00 69.66 C ATOM 86 OD1 ASP B1686 40.941 34.162 52.515 1.00 69.08 O ATOM 87 OD2 ASP B1686 40.447 35.995 53.616 1.00 70.54 O ATOM 88 H ASP B1686 42.449 32.858 52.916 1.00 0.00 H ATOM 89 N ASN B1687 39.090 32.018 55.402 1.00 62.91 N ATOM 90 CA ASN B1687 37.768 31.388 55.276 1.00 59.24 C ATOM 91 C ASN B1687 37.856 29.928 54.826 1.00 57.20 C ATOM 92 O ASN B1687 37.238 29.542 53.838 1.00 56.65 O ATOM 93 CB ASN B1687 36.886 32.184 54.307 1.00 55.82 C ATOM 94 CG ASN B1687 36.696 33.623 54.738 1.00 57.36 C ATOM 95 OD1 ASN B1687 36.513 33.910 55.918 1.00 60.63 O ATOM 96 ND2 ASN B1687 36.722 34.536 53.777 1.00 56.55 N ATOM 97 HD22 ASN B1687 36.880 34.248 52.790 1.00 0.00 H ATOM 98 HD21 ASN B1687 36.584 35.540 54.010 1.00 0.00 H ATOM 99 H ASN B1687 39.305 32.551 56.269 1.00 0.00 H ATOM 100 N ASP B1688 38.593 29.116 55.579 1.00 59.77 N ATOM 101 CA ASP B1688 38.910 27.745 55.160 1.00 59.97 C ATOM 102 C ASP B1688 37.686 26.828 55.122 1.00 58.99 C ATOM 103 O ASP B1688 37.720 25.765 54.501 1.00 58.80 O ATOM 104 CB ASP B1688 40.002 27.131 56.048 1.00 64.62 C ATOM 105 CG ASP B1688 39.578 26.994 57.505 1.00 69.34 C ATOM 106 OD1 ASP B1688 38.605 26.261 57.787 1.00 69.88 O ATOM 107 OD2 ASP B1688 40.244 27.594 58.375 1.00 74.49 O ATOM 108 H ASP B1688 38.955 29.462 56.490 1.00 0.00 H ATOM 109 N GLU B1689 36.605 27.245 55.772 1.00 59.46 N ATOM 110 CA GLU B1689 35.325 26.559 55.641 1.00 59.34 C ATOM 111 C GLU B1689 34.870 26.491 54.182 1.00 55.88 C ATOM 112 O GLU B1689 34.196 25.539 53.783 1.00 56.22 O ATOM 113 CB GLU B1689 34.253 27.257 56.486 1.00 62.00 C ATOM 114 CG GLU B1689 34.482 27.169 57.990 1.00 66.23 C ATOM 115 CD GLU B1689 34.168 25.798 58.565 1.00 68.41 C ATOM 116 OE1 GLU B1689 33.761 24.900 57.795 1.00 65.47 O ATOM 117 OE2 GLU B1689 34.323 25.621 59.796 1.00 73.08 O ATOM 118 H GLU B1689 36.673 28.080 56.388 1.00 0.00 H ATOM 119 N PHE B1690 35.243 27.499 53.393 1.00 54.34 N ATOM 120 CA PHE B1690 34.856 27.570 51.978 1.00 53.32 C ATOM 121 C PHE B1690 35.999 27.199 51.029 1.00 50.90 C ATOM 122 O PHE B1690 35.866 27.324 49.816 1.00 47.43 O ATOM 123 CB PHE B1690 34.340 28.971 51.648 1.00 54.09 C ATOM 124 CG PHE B1690 33.107 29.354 52.414 1.00 56.53 C ATOM 125 CD1 PHE B1690 33.196 29.758 53.738 1.00 59.92 C ATOM 126 CD2 PHE B1690 31.858 29.294 51.818 1.00 56.21 C ATOM 127 CE1 PHE B1690 32.062 30.098 54.451 1.00 62.40 C ATOM 128 CE2 PHE B1690 30.720 29.637 52.524 1.00 58.64 C ATOM 129 CZ PHE B1690 30.822 30.039 53.843 1.00 62.15 C ATOM 130 H PHE B1690 35.828 28.261 53.793 1.00 0.00 H ATOM 131 N LEU B1691 37.088 26.675 51.583 1.00 53.91 N ATOM 132 CA LEU B1691 38.291 26.388 50.810 1.00 55.26 C ATOM 133 C LEU B1691 38.303 24.924 50.367 1.00 55.42 C ATOM 134 O LEU B1691 38.532 24.020 51.170 1.00 57.65 O ATOM 135 CB LEU B1691 39.531 26.711 51.648 1.00 58.12 C ATOM 136 CG LEU B1691 40.858 26.896 50.912 1.00 60.00 C ATOM 137 CD1 LEU B1691 40.845 28.165 50.078 1.00 59.48 C ATOM 138 CD2 LEU B1691 42.007 26.936 51.908 1.00 63.70 C ATOM 139 H LEU B1691 37.082 26.463 52.601 1.00 0.00 H ATOM 140 N LEU B1692 38.007 24.704 49.089 1.00 56.01 N ATOM 141 CA LEU B1692 37.945 23.358 48.514 1.00 57.11 C ATOM 142 C LEU B1692 39.357 22.822 48.300 1.00 58.56 C ATOM 143 O LEU B1692 40.204 23.514 47.742 1.00 58.30 O ATOM 144 CB LEU B1692 37.179 23.398 47.182 1.00 57.09 C ATOM 145 CG LEU B1692 37.212 22.181 46.252 1.00 59.30 C ATOM 146 CD1 LEU B1692 36.685 20.931 46.942 1.00 61.45 C ATOM 147 CD2 LEU B1692 36.409 22.484 44.994 1.00 58.03 C ATOM 148 H LEU B1692 37.812 25.520 48.474 1.00 0.00 H ATOM 149 N LEU B1693 39.605 21.597 48.762 1.00 60.76 N ATOM 150 CA LEU B1693 40.948 21.012 48.741 1.00 64.12 C ATOM 151 C LEU B1693 41.079 19.946 47.656 1.00 64.23 C ATOM 152 O LEU B1693 40.240 19.051 47.551 1.00 64.20 O ATOM 153 CB LEU B1693 41.272 20.391 50.099 1.00 68.18 C ATOM 154 CG LEU B1693 41.178 21.326 51.307 1.00 70.50 C ATOM 155 CD1 LEU B1693 41.385 20.550 52.601 1.00 73.38 C ATOM 156 CD2 LEU B1693 42.185 22.463 51.191 1.00 71.39 C ATOM 157 H LEU B1693 38.819 21.038 49.150 1.00 0.00 H ATOM 158 N CYS B1694 42.144 20.037 46.864 1.00 65.49 N ATOM 159 CA CYS B1694 42.463 19.006 45.879 1.00 68.47 C ATOM 160 C CYS B1694 42.936 17.737 46.578 1.00 71.05 C ATOM 161 O CYS B1694 43.712 17.792 47.529 1.00 71.81 O ATOM 162 CB CYS B1694 43.543 19.492 44.906 1.00 71.09 C ATOM 163 SG CYS B1694 44.025 18.259 43.671 1.00 74.94 S ATOM 164 H CYS B1694 42.767 20.865 46.948 1.00 0.00 H ATOM 165 N ASP B1695 42.469 16.594 46.092 1.00 71.90 N ATOM 166 CA ASP B1695 42.809 15.315 46.695 1.00 77.75 C ATOM 167 C ASP B1695 44.100 14.741 46.100 1.00 82.22 C ATOM 168 O ASP B1695 44.828 14.005 46.771 1.00 85.66 O ATOM 169 CB ASP B1695 41.647 14.336 46.527 1.00 77.75 C ATOM 170 CG ASP B1695 40.365 14.848 47.157 1.00 75.15 C ATOM 171 OD1 ASP B1695 40.255 14.803 48.399 1.00 76.33 O ATOM 172 OD2 ASP B1695 39.484 15.330 46.415 1.00 73.17 O ATOM 173 H ASP B1695 41.845 16.613 45.260 1.00 0.00 H ATOM 174 N GLY B1696 44.393 15.105 44.854 1.00 81.32 N ATOM 175 CA GLY B1696 45.624 14.680 44.192 1.00 85.91 C ATOM 176 C GLY B1696 46.887 15.359 44.699 1.00 87.56 C ATOM 177 O GLY B1696 47.969 14.775 44.640 1.00 92.87 O ATOM 178 H GLY B1696 43.725 15.711 44.336 1.00 0.00 H ATOM 179 N CYS B1697 46.761 16.596 45.175 1.00 84.74 N ATOM 180 CA CYS B1697 47.923 17.395 45.570 1.00 87.34 C ATOM 181 C CYS B1697 47.582 18.336 46.732 1.00 84.87 C ATOM 182 O CYS B1697 46.569 18.152 47.404 1.00 82.89 O ATOM 183 CB CYS B1697 48.447 18.183 44.366 1.00 88.40 C ATOM 184 SG CYS B1697 47.499 19.669 43.966 1.00 83.25 S ATOM 185 H CYS B1697 45.810 17.007 45.269 1.00 0.00 H ATOM 186 N ASP B1698 48.431 19.339 46.962 1.00 86.45 N ATOM 187 CA ASP B1698 48.361 20.158 48.176 1.00 86.40 C ATOM 188 C ASP B1698 47.609 21.483 47.967 1.00 80.60 C ATOM 189 O ASP B1698 47.442 22.259 48.908 1.00 80.28 O ATOM 190 CB ASP B1698 49.779 20.445 48.690 1.00 92.81 C ATOM 191 CG ASP B1698 49.871 20.431 50.212 1.00 97.64 C ATOM 192 OD1 ASP B1698 48.862 20.745 50.883 1.00 96.13 O ATOM 193 OD2 ASP B1698 50.962 20.113 50.738 1.00103.35 O ATOM 194 H ASP B1698 49.167 19.547 46.257 1.00 0.00 H ATOM 195 N ARG B1699 47.141 21.729 46.746 1.00 76.59 N ATOM 196 CA ARG B1699 46.531 23.013 46.400 1.00 73.36 C ATOM 197 C ARG B1699 45.037 23.015 46.727 1.00 69.36 C ATOM 198 O ARG B1699 44.450 21.965 46.992 1.00 69.90 O ATOM 199 CB ARG B1699 46.729 23.309 44.914 1.00 73.42 C ATOM 200 CG ARG B1699 48.180 23.505 44.497 1.00 77.34 C ATOM 201 CD ARG B1699 48.325 23.405 42.986 1.00 77.66 C ATOM 202 NE ARG B1699 49.680 23.716 42.531 1.00 82.40 N ATOM 203 CZ ARG B1699 50.590 22.814 42.157 1.00 85.63 C ATOM 204 NH1 ARG B1699 50.312 21.513 42.171 1.00 85.24 N ATOM 205 NH2 ARG B1699 51.793 23.219 41.764 1.00 89.25 N ATOM 206 HE ARG B1699 49.956 24.718 42.496 1.00 0.00 H ATOM 207 HH12 ARG B1699 51.033 20.824 41.876 1.00 0.00 H ATOM 208 HH11 ARG B1699 49.374 21.185 42.477 1.00 0.00 H ATOM 209 HH22 ARG B1699 52.507 22.521 41.471 1.00 0.00 H ATOM 210 HH21 ARG B1699 52.021 24.234 41.749 1.00 0.00 H ATOM 211 H ARG B1699 47.211 20.989 46.018 1.00 0.00 H ATOM 212 N GLY B1700 44.434 24.202 46.710 1.00 66.25 N ATOM 213 CA GLY B1700 43.001 24.359 46.970 1.00 62.03 C ATOM 214 C GLY B1700 42.419 25.582 46.284 1.00 58.92 C ATOM 215 O GLY B1700 43.118 26.281 45.559 1.00 60.40 O ATOM 216 H GLY B1700 45.001 25.049 46.505 1.00 0.00 H ATOM 217 N CYS B1701 41.135 25.840 46.516 1.00 57.35 N ATOM 218 CA CYS B1701 40.433 26.941 45.848 1.00 56.68 C ATOM 219 C CYS B1701 39.140 27.294 46.590 1.00 54.57 C ATOM 220 O CYS B1701 38.316 26.418 46.847 1.00 53.24 O ATOM 221 CB CYS B1701 40.110 26.550 44.401 1.00 57.23 C ATOM 222 SG CYS B1701 39.271 27.823 43.420 1.00 61.86 S ATOM 223 H CYS B1701 40.614 25.244 47.190 1.00 0.00 H ATOM 224 N HIS B1702 38.963 28.570 46.934 1.00 53.65 N ATOM 225 CA HIS B1702 37.669 29.040 47.441 1.00 52.07 C ATOM 226 C HIS B1702 36.590 28.742 46.411 1.00 49.34 C ATOM 227 O HIS B1702 36.790 28.970 45.218 1.00 48.66 O ATOM 228 CB HIS B1702 37.680 30.545 47.699 1.00 53.66 C ATOM 229 CG HIS B1702 38.592 30.971 48.803 1.00 56.26 C ATOM 230 ND1 HIS B1702 39.622 31.863 48.603 1.00 59.01 N ATOM 231 CD2 HIS B1702 38.592 30.685 50.127 1.00 57.26 C ATOM 232 CE1 HIS B1702 40.236 32.088 49.751 1.00 61.50 C ATOM 233 NE2 HIS B1702 39.629 31.387 50.693 1.00 59.95 N ATOM 234 H HIS B1702 39.752 29.241 46.842 1.00 0.00 H ATOM 235 N ILE B1703 35.436 28.270 46.869 1.00 47.09 N ATOM 236 CA ILE B1703 34.309 28.057 45.961 1.00 47.52 C ATOM 237 C ILE B1703 33.779 29.383 45.410 1.00 48.14 C ATOM 238 O ILE B1703 33.291 29.433 44.283 1.00 48.13 O ATOM 239 CB ILE B1703 33.161 27.234 46.601 1.00 46.39 C ATOM 240 CG1 ILE B1703 32.506 27.986 47.761 1.00 47.17 C ATOM 241 CG2 ILE B1703 33.676 25.880 47.066 1.00 46.28 C ATOM 242 CD1 ILE B1703 31.298 27.279 48.326 1.00 48.43 C ATOM 243 H ILE B1703 35.333 28.050 47.880 1.00 0.00 H ATOM 244 N TYR B1704 33.931 30.462 46.176 1.00 48.70 N ATOM 245 CA TYR B1704 33.531 31.787 45.693 1.00 51.21 C ATOM 246 C TYR B1704 34.510 32.401 44.687 1.00 51.13 C ATOM 247 O TYR B1704 34.142 33.314 43.952 1.00 52.90 O ATOM 248 CB TYR B1704 33.247 32.761 46.849 1.00 52.75 C ATOM 249 CG TYR B1704 34.356 32.935 47.868 1.00 53.09 C ATOM 250 CD1 TYR B1704 35.383 33.856 47.666 1.00 54.02 C ATOM 251 CD2 TYR B1704 34.307 32.270 49.091 1.00 52.40 C ATOM 252 CE1 TYR B1704 36.365 34.054 48.624 1.00 54.29 C ATOM 253 CE2 TYR B1704 35.280 32.468 50.054 1.00 53.29 C ATOM 254 CZ TYR B1704 36.306 33.359 49.818 1.00 53.85 C ATOM 255 OH TYR B1704 37.269 33.548 50.783 1.00 55.25 O ATOM 256 HH TYR B1704 37.929 34.213 50.463 1.00 0.00 H ATOM 257 H TYR B1704 34.338 30.363 47.128 1.00 0.00 H ATOM 258 N CYS B1705 35.725 31.863 44.612 1.00 50.39 N ATOM 259 CA CYS B1705 36.679 32.256 43.570 1.00 51.76 C ATOM 260 C CYS B1705 36.531 31.418 42.287 1.00 50.68 C ATOM 261 O CYS B1705 37.041 31.796 41.230 1.00 51.63 O ATOM 262 CB CYS B1705 38.118 32.165 44.102 1.00 54.05 C ATOM 263 SG CYS B1705 38.545 33.412 45.351 1.00 55.89 S ATOM 264 H CYS B1705 36.005 31.145 45.311 1.00 0.00 H ATOM 265 N HIS B1706 35.804 30.305 42.374 1.00 49.11 N ATOM 266 CA HIS B1706 35.679 29.370 41.253 1.00 47.78 C ATOM 267 C HIS B1706 34.762 29.917 40.166 1.00 48.38 C ATOM 268 O HIS B1706 33.677 30.417 40.453 1.00 48.44 O ATOM 269 CB HIS B1706 35.143 28.017 41.738 1.00 47.26 C ATOM 270 CG HIS B1706 35.353 26.898 40.763 1.00 47.97 C ATOM 271 ND1 HIS B1706 34.532 26.694 39.672 1.00 48.45 N ATOM 272 CD2 HIS B1706 36.297 25.929 40.709 1.00 47.02 C ATOM 273 CE1 HIS B1706 34.965 25.649 38.990 1.00 48.49 C ATOM 274 NE2 HIS B1706 36.034 25.166 39.597 1.00 47.65 N ATOM 275 H HIS B1706 35.310 30.093 43.265 1.00 0.00 H ATOM 276 N ARG B1707 35.208 29.803 38.918 1.00 49.66 N ATOM 277 CA ARG B1707 34.377 30.085 37.748 1.00 51.52 C ATOM 278 C ARG B1707 34.517 28.912 36.779 1.00 52.04 C ATOM 279 O ARG B1707 35.615 28.661 36.281 1.00 51.16 O ATOM 280 CB ARG B1707 34.833 31.381 37.062 1.00 54.58 C ATOM 281 CG ARG B1707 34.772 32.625 37.940 1.00 54.32 C ATOM 282 CD ARG B1707 33.339 33.013 38.280 1.00 54.89 C ATOM 283 NE ARG B1707 33.270 34.243 39.073 1.00 55.71 N ATOM 284 CZ ARG B1707 33.533 34.331 40.377 1.00 53.84 C ATOM 285 NH1 ARG B1707 33.905 33.262 41.077 1.00 50.75 N ATOM 286 NH2 ARG B1707 33.431 35.503 40.990 1.00 55.53 N ATOM 287 HE ARG B1707 32.994 35.116 38.580 1.00 0.00 H ATOM 288 HH12 ARG B1707 34.106 33.350 42.094 1.00 0.00 H ATOM 289 HH11 ARG B1707 33.995 32.338 40.607 1.00 0.00 H ATOM 290 HH22 ARG B1707 33.635 35.577 42.007 1.00 0.00 H ATOM 291 HH21 ARG B1707 33.147 36.347 40.454 1.00 0.00 H ATOM 292 H ARG B1707 36.191 29.500 38.768 1.00 0.00 H ATOM 293 N PRO B1708 33.433 28.180 36.512 1.00 52.98 N ATOM 294 CA PRO B1708 32.059 28.631 36.738 1.00 54.43 C ATOM 295 C PRO B1708 31.601 28.558 38.195 1.00 53.85 C ATOM 296 O PRO B1708 32.343 28.081 39.060 1.00 50.84 O ATOM 297 CB PRO B1708 31.219 27.659 35.888 1.00 56.37 C ATOM 298 CG PRO B1708 32.187 26.787 35.151 1.00 56.35 C ATOM 299 CD PRO B1708 33.476 26.846 35.897 1.00 53.43 C ATOM 300 N LYS B1709 30.362 28.991 38.435 1.00 56.81 N ATOM 301 CA LYS B1709 29.829 29.154 39.785 1.00 57.15 C ATOM 302 C LYS B1709 29.755 27.824 40.520 1.00 55.23 C ATOM 303 O LYS B1709 29.288 26.823 39.973 1.00 54.38 O ATOM 304 CB LYS B1709 28.432 29.784 39.745 1.00 62.08 C ATOM 305 CG LYS B1709 27.860 30.108 41.123 1.00 63.39 C ATOM 306 CD LYS B1709 26.404 30.542 41.053 1.00 68.47 C ATOM 307 CE LYS B1709 25.472 29.359 40.841 1.00 71.94 C ATOM 308 NZ LYS B1709 24.045 29.696 41.115 1.00 76.37 N ATOM 309 HZ1 LYS B1709 23.947 30.007 42.102 1.00 0.00 H ATOM 310 HZ2 LYS B1709 23.742 30.460 40.478 1.00 0.00 H ATOM 311 HZ3 LYS B1709 23.455 28.855 40.955 1.00 0.00 H ATOM 312 H LYS B1709 29.750 29.222 37.627 1.00 0.00 H ATOM 313 N MET B1710 30.184 27.843 41.776 1.00 53.51 N ATOM 314 CA MET B1710 30.166 26.668 42.633 1.00 54.32 C ATOM 315 C MET B1710 29.541 27.066 43.966 1.00 55.17 C ATOM 316 O MET B1710 30.191 27.698 44.792 1.00 55.27 O ATOM 317 CB MET B1710 31.597 26.172 42.836 1.00 53.26 C ATOM 318 CG MET B1710 31.731 24.941 43.710 1.00 53.84 C ATOM 319 SD MET B1710 33.433 24.348 43.761 1.00 56.95 S ATOM 320 CE MET B1710 33.585 23.563 42.158 1.00 56.95 C ATOM 321 H MET B1710 30.549 28.736 42.164 1.00 0.00 H ATOM 322 N GLU B1711 28.263 26.743 44.151 1.00 59.30 N ATOM 323 CA GLU B1711 27.483 27.327 45.248 1.00 62.99 C ATOM 324 C GLU B1711 27.596 26.526 46.550 1.00 61.03 C ATOM 325 O GLU B1711 27.038 26.920 47.576 1.00 62.93 O ATOM 326 CB GLU B1711 26.012 27.493 44.841 1.00 68.06 C ATOM 327 CG GLU B1711 25.178 26.221 44.902 1.00 72.32 C ATOM 328 CD GLU B1711 23.787 26.405 44.319 1.00 79.18 C ATOM 329 OE1 GLU B1711 23.657 27.068 43.265 1.00 83.43 O ATOM 330 OE2 GLU B1711 22.820 25.879 44.910 1.00 83.68 O ATOM 331 H GLU B1711 27.809 26.065 43.506 1.00 0.00 H ATOM 332 N ALA B1712 28.312 25.406 46.498 1.00 57.44 N ATOM 333 CA ALA B1712 28.604 24.612 47.687 1.00 55.94 C ATOM 334 C ALA B1712 29.854 23.771 47.458 1.00 54.50 C ATOM 335 O ALA B1712 30.206 23.460 46.315 1.00 51.43 O ATOM 336 CB ALA B1712 27.425 23.714 48.019 1.00 57.72 C ATOM 337 H ALA B1712 28.676 25.085 45.578 1.00 0.00 H ATOM 338 N VAL B1713 30.517 23.397 48.547 1.00 54.80 N ATOM 339 CA VAL B1713 31.708 22.559 48.464 1.00 53.92 C ATOM 340 C VAL B1713 31.285 21.150 48.053 1.00 55.25 C ATOM 341 O VAL B1713 30.487 20.518 48.746 1.00 56.97 O ATOM 342 CB VAL B1713 32.464 22.515 49.807 1.00 55.45 C ATOM 343 CG1 VAL B1713 33.613 21.512 49.755 1.00 56.15 C ATOM 344 CG2 VAL B1713 32.983 23.902 50.163 1.00 55.30 C ATOM 345 H VAL B1713 30.179 23.709 49.480 1.00 0.00 H ATOM 346 N PRO B1714 31.775 20.677 46.893 1.00 55.85 N ATOM 347 CA PRO B1714 31.299 19.406 46.355 1.00 57.31 C ATOM 348 C PRO B1714 31.771 18.224 47.181 1.00 58.69 C ATOM 349 O PRO B1714 32.854 18.268 47.764 1.00 56.33 O ATOM 350 CB PRO B1714 31.917 19.361 44.956 1.00 57.17 C ATOM 351 CG PRO B1714 33.154 20.182 45.064 1.00 55.91 C ATOM 352 CD PRO B1714 32.854 21.257 46.069 1.00 54.93 C ATOM 353 N GLU B1715 30.945 17.186 47.241 1.00 62.54 N ATOM 354 CA GLU B1715 31.294 15.963 47.943 1.00 65.78 C ATOM 355 C GLU B1715 32.107 15.055 47.027 1.00 67.47 C ATOM 356 O GLU B1715 32.293 15.355 45.844 1.00 66.27 O ATOM 357 CB GLU B1715 30.027 15.249 48.415 1.00 70.61 C ATOM 358 CG GLU B1715 29.154 16.096 49.333 1.00 71.53 C ATOM 359 CD GLU B1715 27.899 15.373 49.795 1.00 76.88 C ATOM 360 OE1 GLU B1715 27.904 14.123 49.859 1.00 80.35 O ATOM 361 OE2 GLU B1715 26.905 16.061 50.109 1.00 79.99 O ATOM 362 H GLU B1715 30.020 17.251 46.771 1.00 0.00 H ATOM 363 N GLY B1716 32.609 13.957 47.582 1.00 71.02 N ATOM 364 CA GLY B1716 33.497 13.066 46.848 1.00 72.94 C ATOM 365 C GLY B1716 34.845 13.710 46.590 1.00 71.92 C ATOM 366 O GLY B1716 35.337 14.485 47.413 1.00 71.00 O ATOM 367 H GLY B1716 32.361 13.728 48.566 1.00 0.00 H ATOM 368 N ASP B1717 35.422 13.416 45.427 1.00 72.55 N ATOM 369 CA ASP B1717 36.799 13.799 45.122 1.00 72.49 C ATOM 370 C ASP B1717 36.853 14.915 44.083 1.00 69.77 C ATOM 371 O ASP B1717 36.121 14.890 43.092 1.00 72.15 O ATOM 372 CB ASP B1717 37.587 12.585 44.617 1.00 76.85 C ATOM 373 CG ASP B1717 38.047 11.675 45.745 1.00 80.66 C ATOM 374 OD1 ASP B1717 37.459 11.739 46.849 1.00 80.41 O ATOM 375 OD2 ASP B1717 38.997 10.893 45.523 1.00 83.86 O ATOM 376 H ASP B1717 34.875 12.896 44.711 1.00 0.00 H ATOM 377 N TRP B1718 37.736 15.884 44.311 1.00 66.56 N ATOM 378 CA TRP B1718 37.932 16.988 43.377 1.00 63.31 C ATOM 379 C TRP B1718 39.403 17.097 42.981 1.00 64.00 C ATOM 380 O TRP B1718 40.297 16.889 43.809 1.00 62.30 O ATOM 381 CB TRP B1718 37.457 18.304 44.000 1.00 59.84 C ATOM 382 CG TRP B1718 37.649 19.483 43.102 1.00 57.98 C ATOM 383 CD1 TRP B1718 36.928 19.789 41.984 1.00 56.73 C ATOM 384 CD2 TRP B1718 38.656 20.493 43.219 1.00 57.23 C ATOM 385 NE1 TRP B1718 37.409 20.940 41.411 1.00 56.28 N ATOM 386 CE2 TRP B1718 38.476 21.388 42.144 1.00 56.49 C ATOM 387 CE3 TRP B1718 39.687 20.735 44.135 1.00 57.78 C ATOM 388 CZ2 TRP B1718 39.286 22.510 41.963 1.00 56.50 C ATOM 389 CZ3 TRP B1718 40.491 21.850 43.953 1.00 57.20 C ATOM 390 CH2 TRP B1718 40.284 22.724 42.876 1.00 56.80 C ATOM 391 HE1 TRP B1718 37.026 21.397 40.559 1.00 0.00 H ATOM 392 H TRP B1718 38.304 15.854 45.182 1.00 0.00 H ATOM 393 N PHE B1719 39.643 17.434 41.715 1.00 65.40 N ATOM 394 CA PHE B1719 40.996 17.502 41.172 1.00 70.24 C ATOM 395 C PHE B1719 41.255 18.845 40.497 1.00 70.07 C ATOM 396 O PHE B1719 40.476 19.288 39.651 1.00 70.31 O ATOM 397 CB PHE B1719 41.232 16.354 40.190 1.00 74.09 C ATOM 398 CG PHE B1719 41.314 15.010 40.852 1.00 77.14 C ATOM 399 CD1 PHE B1719 42.445 14.647 41.569 1.00 79.89 C ATOM 400 CD2 PHE B1719 40.238 14.132 40.812 1.00 78.77 C ATOM 401 CE1 PHE B1719 42.516 13.420 42.207 1.00 84.06 C ATOM 402 CE2 PHE B1719 40.300 12.905 41.452 1.00 81.85 C ATOM 403 CZ PHE B1719 41.441 12.547 42.149 1.00 84.77 C ATOM 404 H PHE B1719 38.840 17.656 41.093 1.00 0.00 H ATOM 405 N CYS B1720 42.363 19.481 40.873 1.00 71.52 N ATOM 406 CA CYS B1720 42.662 20.844 40.440 1.00 71.79 C ATOM 407 C CYS B1720 43.154 20.878 38.991 1.00 72.75 C ATOM 408 O CYS B1720 43.369 19.836 38.371 1.00 72.13 O ATOM 409 CB CYS B1720 43.707 21.475 41.366 1.00 73.57 C ATOM 410 SG CYS B1720 45.400 20.900 41.087 1.00 80.34 S ATOM 411 H CYS B1720 43.037 18.991 41.495 1.00 0.00 H ATOM 412 N THR B1721 43.346 22.085 38.466 1.00 73.13 N ATOM 413 CA THR B1721 43.729 22.273 37.065 1.00 76.92 C ATOM 414 C THR B1721 45.166 21.837 36.773 1.00 80.02 C ATOM 415 O THR B1721 45.520 21.599 35.618 1.00 81.77 O ATOM 416 CB THR B1721 43.579 23.743 36.640 1.00 77.13 C ATOM 417 OG1 THR B1721 44.296 24.583 37.554 1.00 77.56 O ATOM 418 CG2 THR B1721 42.114 24.143 36.619 1.00 75.17 C ATOM 419 HG1 THR B1721 44.198 25.529 37.278 1.00 0.00 H ATOM 420 H THR B1721 43.220 22.922 39.070 1.00 0.00 H ATOM 421 N VAL B1722 45.990 21.757 37.815 1.00 80.84 N ATOM 422 CA VAL B1722 47.363 21.270 37.678 1.00 85.30 C ATOM 423 C VAL B1722 47.383 19.741 37.591 1.00 87.84 C ATOM 424 O VAL B1722 48.091 19.170 36.761 1.00 92.22 O ATOM 425 CB VAL B1722 48.251 21.736 38.855 1.00 85.46 C ATOM 426 CG1 VAL B1722 49.703 21.334 38.622 1.00 90.79 C ATOM 427 CG2 VAL B1722 48.135 23.244 39.049 1.00 83.35 C ATOM 428 H VAL B1722 45.648 22.049 38.753 1.00 0.00 H ATOM 429 N CYS B1723 46.607 19.086 38.451 1.00 87.21 N ATOM 430 CA CYS B1723 46.461 17.629 38.410 1.00 90.39 C ATOM 431 C CYS B1723 45.780 17.168 37.118 1.00 91.17 C ATOM 432 O CYS B1723 46.137 16.130 36.560 1.00 92.92 O ATOM 433 CB CYS B1723 45.665 17.131 39.624 1.00 89.39 C ATOM 434 SG CYS B1723 46.569 17.182 41.190 1.00 91.67 S ATOM 435 H CYS B1723 46.089 19.625 39.174 1.00 0.00 H ATOM 436 N LEU B1724 44.793 17.935 36.659 1.00 89.23 N ATOM 437 CA LEU B1724 44.096 17.630 35.408 1.00 91.51 C ATOM 438 C LEU B1724 45.035 17.738 34.206 1.00 94.98 C ATOM 439 O LEU B1724 45.030 16.874 33.331 1.00 97.58 O ATOM 440 CB LEU B1724 42.890 18.562 35.211 1.00 89.98 C ATOM 441 CG LEU B1724 41.646 18.300 36.074 1.00 88.12 C ATOM 442 CD1 LEU B1724 40.621 19.407 35.863 1.00 86.44 C ATOM 443 CD2 LEU B1724 41.030 16.938 35.776 1.00 88.87 C ATOM 444 H LEU B1724 44.509 18.774 37.204 1.00 0.00 H ATOM 445 N ALA B1725 45.844 18.794 34.178 1.00 96.22 N ATOM 446 CA ALA B1725 46.733 19.057 33.044 1.00101.68 C ATOM 447 C ALA B1725 47.983 18.176 33.097 1.00107.90 C ATOM 448 O ALA B1725 49.008 18.573 33.653 1.00108.66 O ATOM 449 CB ALA B1725 47.122 20.529 33.009 1.00 99.93 C ATOM 450 H ALA B1725 45.845 19.451 34.984 1.00 0.00 H ATOM 451 N GLN B1726 47.881 16.977 32.526 1.00114.10 N ATOM 452 CA GLN B1726 49.050 16.116 32.300 1.00121.50 C ATOM 453 C GLN B1726 48.727 14.972 31.337 1.00125.54 C ATOM 454 O GLN B1726 48.011 14.033 31.686 1.00125.25 O ATOM 455 CB GLN B1726 49.589 15.556 33.626 1.00121.77 C ATOM 456 CG GLN B1726 48.523 15.038 34.585 1.00117.50 C ATOM 457 CD GLN B1726 49.021 14.931 36.017 1.00117.18 C ATOM 458 OE1 GLN B1726 49.842 15.733 36.465 1.00115.96 O ATOM 459 NE2 GLN B1726 48.506 13.949 36.750 1.00116.36 N ATOM 460 HE22 GLN B1726 47.815 13.294 36.331 1.00 0.00 H ATOM 461 HE21 GLN B1726 48.794 13.835 37.743 1.00 0.00 H ATOM 462 H GLN B1726 46.943 16.639 32.230 1.00 0.00 H TER 463 GLN B1726 HETATM 464 ZN ZN A 1 40.203 32.549 46.753 1.00 52.74 ZN HETATM 465 ZN ZN A 2 45.855 19.037 42.433 1.00 68.34 ZN HETATM 466 O HOH 3 31.810 30.470 42.391 1.00 51.70 O HETATM 467 O HOH 4 43.137 15.148 32.629 1.00 72.42 O HETATM 468 O HOH 5 39.218 35.380 50.752 1.00 50.33 O HETATM 469 O HOH 6 39.607 36.594 48.541 1.00 60.18 O HETATM 470 O HOH 7 37.056 22.640 39.191 1.00 38.93 O HETATM 471 O HOH 8 29.211 21.412 44.671 1.00 46.78 O HETATM 472 O HOH 9 37.706 13.814 49.508 1.00 56.57 O HETATM 473 O HOH 10 30.376 32.491 41.522 1.00 55.97 O HETATM 474 O HOH 11 32.514 17.225 51.391 1.00 59.89 O HETATM 475 C4 D A 3 36.402 19.445 52.455 1.00 0.05 C HETATM 476 C5 D A 3 37.102 20.625 52.714 1.00 -0.05 C HETATM 477 C6 D A 3 36.469 21.688 53.356 1.00 -0.06 C HETATM 478 C1 D A 3 35.140 21.572 53.758 1.00 0.02 C HETATM 479 N3 D A 3 34.538 22.586 54.375 1.00 -0.34 N HETATM 480 H10 D A 3 33.556 22.498 54.671 1.00 0.17 H HETATM 481 H11 D A 3 35.055 23.459 54.556 1.00 0.17 H HETATM 482 C2 D A 3 34.444 20.390 53.511 1.00 -0.06 C HETATM 483 C3 D A 3 35.076 19.328 52.867 1.00 -0.05 C HETATM 484 H9 D A 3 34.534 18.407 52.686 1.00 0.05 H HETATM 485 H12 D A 3 33.409 20.297 53.820 1.00 0.05 H HETATM 486 H2 D A 3 37.012 22.607 53.543 1.00 0.05 H HETATM 487 H1 D A 3 38.140 20.715 52.415 1.00 0.05 H HETATM 488 N1 D A 3 37.000 18.409 51.854 1.00 -0.24 N HETATM 489 C7 D A 3 37.449 18.574 50.594 1.00 0.25 C HETATM 490 C8 D A 3 38.109 17.331 49.982 1.00 0.06 C HETATM 491 N2 D A 3 38.166 17.452 48.514 1.00 0.24 N HETATM 492 H6 D A 3 38.601 16.630 48.126 1.00 0.20 H HETATM 493 H7 D A 3 38.705 18.267 48.265 1.00 0.20 H HETATM 494 H8 D A 3 37.231 17.542 48.148 1.00 0.20 H HETATM 495 H3 D A 3 37.523 16.440 50.250 1.00 0.11 H HETATM 496 H4 D A 3 39.130 17.231 50.378 1.00 0.11 H HETATM 497 O1 D A 3 37.379 19.625 49.959 1.00 -0.38 O HETATM 498 H5 D A 3 37.111 17.535 52.328 1.00 0.22 H CONECT 1 2 5 6 7 CONECT 5 1 CONECT 6 1 CONECT 7 1 CONECT 30 29 464 CONECT 54 53 464 CONECT 163 162 465 CONECT 184 183 465 CONECT 230 229 232 464 CONECT 263 262 464 CONECT 410 409 465 CONECT 434 433 465 CONECT 464 30 54 230 263 CONECT 465 163 184 410 434 CONECT 475 476 483 488 CONECT 476 475 477 487 CONECT 477 476 478 486 CONECT 478 477 479 482 CONECT 479 478 480 481 CONECT 480 479 CONECT 481 479 CONECT 482 478 483 485 CONECT 483 475 482 484 CONECT 484 483 CONECT 485 482 CONECT 486 477 CONECT 487 476 CONECT 488 475 489 498 CONECT 489 488 490 497 CONECT 490 489 491 495 496 CONECT 491 490 492 493 494 CONECT 492 491 CONECT 493 491 CONECT 494 491 CONECT 495 490 CONECT 496 490 CONECT 497 489 CONECT 498 488 MASTER 0 0 0 0 0 0 0 0 497 1 38 4 END
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Structure:
Ligand 2D
Ligand 3D
Protein
Pocket-Ligand
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Related entries of code: 6fap
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
4q6f
RCSB PDB
PDBbind
58aa, >4Q6F_1|Chains... *
5t8r
RCSB PDB
PDBbind
58aa, >5T8R_1|Chains... at 100%
6fhu
RCSB PDB
PDBbind
58aa, >6FHU_1|Chains... at 100%
6fkp
RCSB PDB
PDBbind
58aa, >6FKP_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
6fi1
RCSB PDB
PDBbind
D3H
Entry Information
PDB ID
6fap
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
BAZ2A PHD
Ligand Name
D3H
EC.Number
E.C.-.-.-.-
Resolution
2.7(Å)
Affinity (Kd/Ki/IC50)
Kd=7.1mM
Release Year
2018
Protein/NA Sequence
Check fasta file
Primary Reference
(2018) ACS Chem. Biol. Vol. 13: pp. 915-921
Ligand Properties
Formula
C
8
H
1
2
N
3
O
Molecular Weight
166.200
Exact Mass
166.098
No. of atoms
24
No. of bonds
24
Polar Surface Area
82.76
LOGP Value
-0.49 (
Computed with XLOGP3
)
0.10 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 1
No. of Rotatable Bonds: 3
No. of Nitrogen and Oxygen Atoms: 4
No. of Rings: 1
Canonical SMILES
[NH3+]CC(=O)Nc1ccc(cc1)N
InChI String
InChI=1S/C8H11N3O/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5,9-10H2,(H,11,12)/p+1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
Q9UIF9
Entrez Gene ID
NCBI Entrez Gene ID:
11176
ASD
Information of known allosteric effects of PDB entries
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times since Nov 2007.
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