Browse entries in the PDBbind-CN Database
HEADER 5N8V_COMPLEX COMPND 5N8V_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 63 HIS SER GLU ARG GLU LYS ARG VAL SER ASN ALA VAL GLU SEQRES 2 A 63 PHE LEU LEU ASP SER ARG VAL ARG ARG THR PRO THR SER SEQRES 3 A 63 SER LYS VAL HIS PHE LEU LYS SER LYS GLY LEU SER ALA SEQRES 4 A 63 GLU GLU ILE CYS GLU ALA PHE THR LYS VAL GLY GLN PRO SEQRES 5 A 63 LYS THR LEU ASN GLU ILE LYS ARG ILE LEU SER HET KZZ A 125 74 ATOM 1 N HIS A 4 6.587 16.032 9.221 1.00 46.51 N ATOM 2 CA HIS A 4 7.644 15.016 8.936 1.00 43.47 C ATOM 3 C HIS A 4 8.789 15.614 8.120 1.00 38.16 C ATOM 4 O HIS A 4 8.557 16.415 7.210 1.00 37.57 O ATOM 5 CB HIS A 4 7.051 13.815 8.192 1.00 44.17 C ATOM 6 HN3 HIS A 4 6.201 16.390 8.324 1.00 0.00 H ATOM 7 HN2 HIS A 4 7.001 16.819 9.760 1.00 0.00 H ATOM 8 HN1 HIS A 4 5.826 15.592 9.776 1.00 0.00 H ATOM 9 N SER A 5 10.017 15.220 8.455 1.00 32.11 N ATOM 10 CA SER A 5 11.203 15.619 7.695 1.00 29.95 C ATOM 11 C SER A 5 11.216 14.905 6.349 1.00 28.03 C ATOM 12 O SER A 5 10.514 13.908 6.167 1.00 27.29 O ATOM 13 CB SER A 5 12.482 15.282 8.468 1.00 32.30 C ATOM 14 OG SER A 5 12.681 13.878 8.561 1.00 30.95 O ATOM 15 HG SER A 5 13.514 13.697 9.065 1.00 0.00 H ATOM 16 H SER A 5 10.137 14.607 9.286 1.00 0.00 H ATOM 17 N GLU A 6 12.018 15.405 5.412 1.00 24.73 N ATOM 18 CA GLU A 6 12.145 14.748 4.107 1.00 23.70 C ATOM 19 C GLU A 6 12.732 13.339 4.236 1.00 23.23 C ATOM 20 O GLU A 6 12.348 12.445 3.481 1.00 23.06 O ATOM 21 CB GLU A 6 12.974 15.591 3.130 1.00 24.55 C ATOM 22 CG GLU A 6 12.312 16.901 2.714 1.00 25.59 C ATOM 23 CD GLU A 6 10.966 16.711 2.028 1.00 25.36 C ATOM 24 OE1 GLU A 6 10.018 17.449 2.361 1.00 27.68 O ATOM 25 OE2 GLU A 6 10.844 15.820 1.161 1.00 25.69 O ATOM 26 H GLU A 6 12.560 16.271 5.607 1.00 0.00 H ATOM 27 N ARG A 7 13.642 13.145 5.191 1.00 23.66 N ATOM 28 CA ARG A 7 14.155 11.808 5.509 1.00 24.39 C ATOM 29 C ARG A 7 13.039 10.869 5.970 1.00 25.79 C ATOM 30 O ARG A 7 12.959 9.730 5.511 1.00 25.19 O ATOM 31 CB ARG A 7 15.238 11.882 6.588 1.00 24.72 C ATOM 32 CG ARG A 7 15.898 10.546 6.887 1.00 27.51 C ATOM 33 CD ARG A 7 16.967 10.683 7.956 1.00 30.21 C ATOM 34 NE ARG A 7 17.854 9.522 7.994 1.00 32.71 N ATOM 35 CZ ARG A 7 17.544 8.327 8.500 1.00 34.81 C ATOM 36 NH1 ARG A 7 16.343 8.087 9.029 1.00 35.89 N ATOM 37 NH2 ARG A 7 18.448 7.350 8.471 1.00 38.76 N ATOM 38 HE ARG A 7 18.807 9.637 7.593 1.00 0.00 H ATOM 39 HH12 ARG A 7 16.124 7.147 9.417 1.00 0.00 H ATOM 40 HH11 ARG A 7 15.626 8.839 9.053 1.00 0.00 H ATOM 41 HH22 ARG A 7 18.216 6.415 8.863 1.00 0.00 H ATOM 42 HH21 ARG A 7 19.386 7.522 8.056 1.00 0.00 H ATOM 43 H ARG A 7 13.998 13.964 5.725 1.00 0.00 H ATOM 44 N GLU A 8 12.195 11.347 6.882 1.00 26.71 N ATOM 45 CA GLU A 8 11.069 10.548 7.381 1.00 28.01 C ATOM 46 C GLU A 8 10.068 10.190 6.278 1.00 26.96 C ATOM 47 O GLU A 8 9.521 9.085 6.277 1.00 27.03 O ATOM 48 CB GLU A 8 10.367 11.263 8.540 1.00 29.88 C ATOM 49 CG GLU A 8 11.185 11.239 9.827 1.00 34.23 C ATOM 50 CD GLU A 8 10.637 12.136 10.927 1.00 39.06 C ATOM 51 OE1 GLU A 8 10.014 13.176 10.624 1.00 38.32 O ATOM 52 OE2 GLU A 8 10.845 11.801 12.112 1.00 42.77 O ATOM 53 H GLU A 8 12.337 12.309 7.250 1.00 0.00 H ATOM 54 N LYS A 9 9.843 11.114 5.342 1.00 24.57 N ATOM 55 CA LYS A 9 8.988 10.848 4.183 1.00 24.63 C ATOM 56 C LYS A 9 9.581 9.769 3.276 1.00 23.01 C ATOM 57 O LYS A 9 8.856 8.887 2.818 1.00 22.87 O ATOM 58 CB LYS A 9 8.747 12.120 3.368 1.00 28.41 C ATOM 59 CG LYS A 9 7.937 13.196 4.075 1.00 34.71 C ATOM 60 CD LYS A 9 7.884 14.453 3.219 1.00 41.00 C ATOM 61 CE LYS A 9 7.186 15.609 3.917 1.00 47.52 C ATOM 62 NZ LYS A 9 7.070 16.787 3.010 1.00 51.52 N ATOM 63 HZ1 LYS A 9 8.020 17.095 2.721 1.00 0.00 H ATOM 64 HZ2 LYS A 9 6.519 16.522 2.169 1.00 0.00 H ATOM 65 HZ3 LYS A 9 6.590 17.562 3.510 1.00 0.00 H ATOM 66 H LYS A 9 10.287 12.049 5.438 1.00 0.00 H ATOM 67 N ARG A 10 10.887 9.848 3.014 1.00 22.35 N ATOM 68 CA ARG A 10 11.578 8.820 2.223 1.00 20.52 C ATOM 69 C ARG A 10 11.448 7.440 2.859 1.00 20.34 C ATOM 70 O ARG A 10 11.120 6.466 2.178 1.00 20.09 O ATOM 71 CB ARG A 10 13.064 9.155 2.041 1.00 20.26 C ATOM 72 CG ARG A 10 13.339 10.260 1.035 1.00 20.63 C ATOM 73 CD ARG A 10 14.798 10.273 0.605 1.00 20.11 C ATOM 74 NE ARG A 10 15.708 10.569 1.711 1.00 20.94 N ATOM 75 CZ ARG A 10 15.984 11.787 2.186 1.00 21.29 C ATOM 76 NH1 ARG A 10 15.416 12.878 1.671 1.00 20.41 N ATOM 77 NH2 ARG A 10 16.841 11.917 3.196 1.00 21.96 N ATOM 78 HE ARG A 10 16.181 9.762 2.167 1.00 0.00 H ATOM 79 HH12 ARG A 10 15.646 13.816 2.057 1.00 0.00 H ATOM 80 HH11 ARG A 10 14.743 12.791 0.883 1.00 0.00 H ATOM 81 HH22 ARG A 10 17.062 12.861 3.572 1.00 0.00 H ATOM 82 HH21 ARG A 10 17.290 11.075 3.609 1.00 0.00 H ATOM 83 H ARG A 10 11.429 10.657 3.379 1.00 0.00 H ATOM 84 N VAL A 11 11.698 7.366 4.164 1.00 20.59 N ATOM 85 CA VAL A 11 11.643 6.093 4.885 1.00 19.80 C ATOM 86 C VAL A 11 10.202 5.575 4.984 1.00 19.96 C ATOM 87 O VAL A 11 9.967 4.384 4.779 1.00 20.14 O ATOM 88 CB VAL A 11 12.312 6.198 6.277 1.00 20.08 C ATOM 89 CG1 VAL A 11 12.079 4.939 7.107 1.00 21.28 C ATOM 90 CG2 VAL A 11 13.806 6.444 6.114 1.00 21.74 C ATOM 91 H VAL A 11 11.938 8.234 4.684 1.00 0.00 H ATOM 92 N SER A 12 9.249 6.463 5.278 1.00 20.36 N ATOM 93 CA SER A 12 7.829 6.084 5.355 1.00 22.10 C ATOM 94 C SER A 12 7.302 5.547 4.027 1.00 21.36 C ATOM 95 O SER A 12 6.591 4.541 4.000 1.00 20.88 O ATOM 96 CB SER A 12 6.967 7.266 5.804 1.00 25.39 C ATOM 97 OG SER A 12 7.285 7.638 7.132 1.00 29.84 O ATOM 98 HG SER A 12 8.239 7.899 7.181 1.00 0.00 H ATOM 99 H SER A 12 9.518 7.451 5.458 1.00 0.00 H ATOM 100 N ASN A 13 7.643 6.227 2.934 1.00 21.15 N ATOM 101 CA ASN A 13 7.285 5.753 1.592 1.00 20.29 C ATOM 102 C ASN A 13 7.914 4.394 1.273 1.00 18.84 C ATOM 103 O ASN A 13 7.274 3.549 0.644 1.00 19.06 O ATOM 104 CB ASN A 13 7.687 6.771 0.518 1.00 21.53 C ATOM 105 CG ASN A 13 6.646 7.853 0.313 1.00 26.23 C ATOM 106 OD1 ASN A 13 6.880 9.021 0.618 1.00 30.42 O ATOM 107 ND2 ASN A 13 5.489 7.468 -0.216 1.00 26.71 N ATOM 108 HD22 ASN A 13 5.335 6.468 -0.459 1.00 0.00 H ATOM 109 HD21 ASN A 13 4.738 8.166 -0.387 1.00 0.00 H ATOM 110 H ASN A 13 8.175 7.115 3.034 1.00 0.00 H ATOM 111 N ALA A 14 9.161 4.192 1.702 1.00 18.58 N ATOM 112 CA ALA A 14 9.855 2.916 1.493 1.00 18.22 C ATOM 113 C ALA A 14 9.187 1.775 2.251 1.00 18.86 C ATOM 114 O ALA A 14 9.078 0.665 1.734 1.00 18.32 O ATOM 115 CB ALA A 14 11.316 3.025 1.898 1.00 18.77 C ATOM 116 H ALA A 14 9.655 4.961 2.199 1.00 0.00 H ATOM 117 N VAL A 15 8.747 2.056 3.476 1.00 19.18 N ATOM 118 CA VAL A 15 8.014 1.082 4.289 1.00 19.09 C ATOM 119 C VAL A 15 6.737 0.618 3.580 1.00 19.14 C ATOM 120 O VAL A 15 6.514 -0.583 3.432 1.00 19.58 O ATOM 121 CB VAL A 15 7.710 1.661 5.696 1.00 19.96 C ATOM 122 CG1 VAL A 15 6.590 0.907 6.407 1.00 21.46 C ATOM 123 CG2 VAL A 15 8.980 1.663 6.534 1.00 20.91 C ATOM 124 H VAL A 15 8.930 3.001 3.870 1.00 0.00 H ATOM 125 N GLU A 16 5.920 1.567 3.131 1.00 19.70 N ATOM 126 CA GLU A 16 4.672 1.242 2.428 1.00 21.75 C ATOM 127 C GLU A 16 4.931 0.444 1.149 1.00 19.55 C ATOM 128 O GLU A 16 4.192 -0.490 0.835 1.00 20.52 O ATOM 129 CB GLU A 16 3.880 2.513 2.105 1.00 24.93 C ATOM 130 CG GLU A 16 3.351 3.254 3.325 1.00 28.50 C ATOM 131 CD GLU A 16 2.458 2.398 4.210 1.00 34.02 C ATOM 132 OE1 GLU A 16 1.648 1.612 3.673 1.00 35.90 O ATOM 133 OE2 GLU A 16 2.572 2.509 5.449 1.00 36.60 O ATOM 134 H GLU A 16 6.171 2.565 3.282 1.00 0.00 H ATOM 135 N PHE A 17 5.984 0.818 0.426 1.00 18.16 N ATOM 136 CA PHE A 17 6.436 0.067 -0.748 1.00 18.05 C ATOM 137 C PHE A 17 6.777 -1.392 -0.409 1.00 18.07 C ATOM 138 O PHE A 17 6.251 -2.314 -1.038 1.00 18.14 O ATOM 139 CB PHE A 17 7.635 0.777 -1.391 1.00 17.21 C ATOM 140 CG PHE A 17 8.354 -0.044 -2.419 1.00 18.33 C ATOM 141 CD1 PHE A 17 7.778 -0.283 -3.662 1.00 19.00 C ATOM 142 CD2 PHE A 17 9.606 -0.581 -2.145 1.00 19.07 C ATOM 143 CE1 PHE A 17 8.441 -1.047 -4.611 1.00 19.58 C ATOM 144 CE2 PHE A 17 10.275 -1.343 -3.088 1.00 18.75 C ATOM 145 CZ PHE A 17 9.692 -1.576 -4.325 1.00 19.61 C ATOM 146 H PHE A 17 6.505 1.674 0.704 1.00 0.00 H ATOM 147 N LEU A 18 7.629 -1.595 0.598 1.00 17.25 N ATOM 148 CA LEU A 18 8.103 -2.940 0.965 1.00 17.02 C ATOM 149 C LEU A 18 7.012 -3.864 1.517 1.00 18.16 C ATOM 150 O LEU A 18 7.154 -5.088 1.454 1.00 18.98 O ATOM 151 CB LEU A 18 9.255 -2.855 1.975 1.00 18.03 C ATOM 152 CG LEU A 18 10.573 -2.235 1.495 1.00 17.58 C ATOM 153 CD1 LEU A 18 11.541 -2.101 2.661 1.00 17.23 C ATOM 154 CD2 LEU A 18 11.217 -3.039 0.380 1.00 18.96 C ATOM 155 H LEU A 18 7.969 -0.776 1.141 1.00 0.00 H ATOM 156 N LEU A 19 5.941 -3.284 2.052 1.00 18.90 N ATOM 157 CA LEU A 19 4.810 -4.059 2.568 1.00 19.84 C ATOM 158 C LEU A 19 3.881 -4.610 1.486 1.00 21.44 C ATOM 159 O LEU A 19 3.097 -5.523 1.762 1.00 22.23 O ATOM 160 CB LEU A 19 3.998 -3.214 3.554 1.00 20.06 C ATOM 161 CG LEU A 19 4.681 -2.933 4.891 1.00 20.60 C ATOM 162 CD1 LEU A 19 3.928 -1.847 5.641 1.00 20.94 C ATOM 163 CD2 LEU A 19 4.772 -4.201 5.726 1.00 20.79 C ATOM 164 H LEU A 19 5.905 -2.246 2.106 1.00 0.00 H ATOM 165 N ASP A 20 3.956 -4.063 0.274 1.00 21.78 N ATOM 166 CA ASP A 20 3.095 -4.504 -0.824 1.00 21.97 C ATOM 167 C ASP A 20 3.359 -5.973 -1.159 1.00 21.63 C ATOM 168 O ASP A 20 4.509 -6.397 -1.243 1.00 22.20 O ATOM 169 CB ASP A 20 3.306 -3.615 -2.052 1.00 20.88 C ATOM 170 CG ASP A 20 2.474 -4.050 -3.241 1.00 21.59 C ATOM 171 OD1 ASP A 20 2.903 -4.969 -3.966 1.00 23.03 O ATOM 172 OD2 ASP A 20 1.394 -3.464 -3.455 1.00 23.97 O ATOM 173 H ASP A 20 4.645 -3.302 0.103 1.00 0.00 H ATOM 174 N SER A 21 2.282 -6.732 -1.359 1.00 23.94 N ATOM 175 CA SER A 21 2.366 -8.188 -1.540 1.00 25.47 C ATOM 176 C SER A 21 3.177 -8.610 -2.767 1.00 24.63 C ATOM 177 O SER A 21 3.929 -9.584 -2.703 1.00 25.51 O ATOM 178 CB SER A 21 0.963 -8.797 -1.613 1.00 29.60 C ATOM 179 OG SER A 21 0.190 -8.177 -2.625 1.00 33.85 O ATOM 180 HG SER A 21 0.106 -7.210 -2.429 1.00 0.00 H ATOM 181 H SER A 21 1.347 -6.277 -1.388 1.00 0.00 H ATOM 182 N ARG A 22 3.027 -7.880 -3.873 1.00 24.85 N ATOM 183 CA ARG A 22 3.821 -8.144 -5.081 1.00 24.96 C ATOM 184 C ARG A 22 5.282 -7.755 -4.874 1.00 23.31 C ATOM 185 O ARG A 22 6.186 -8.456 -5.334 1.00 23.88 O ATOM 186 CB ARG A 22 3.270 -7.383 -6.283 1.00 28.54 C ATOM 187 CG ARG A 22 1.838 -7.739 -6.657 1.00 32.55 C ATOM 188 CD ARG A 22 1.178 -6.591 -7.394 1.00 36.32 C ATOM 189 NE ARG A 22 1.088 -5.391 -6.555 1.00 41.33 N ATOM 190 CZ ARG A 22 0.989 -4.137 -7.004 1.00 44.86 C ATOM 191 NH1 ARG A 22 0.962 -3.866 -8.310 1.00 47.70 N ATOM 192 NH2 ARG A 22 0.917 -3.131 -6.136 1.00 43.27 N ATOM 193 HE ARG A 22 1.102 -5.528 -5.524 1.00 0.00 H ATOM 194 HH12 ARG A 22 0.884 -2.881 -8.635 1.00 0.00 H ATOM 195 HH11 ARG A 22 1.019 -4.640 -9.003 1.00 0.00 H ATOM 196 HH22 ARG A 22 0.840 -2.152 -6.479 1.00 0.00 H ATOM 197 HH21 ARG A 22 0.938 -3.323 -5.114 1.00 0.00 H ATOM 198 H ARG A 22 2.332 -7.106 -3.881 1.00 0.00 H ATOM 199 N VAL A 23 5.501 -6.636 -4.184 1.00 21.80 N ATOM 200 CA VAL A 23 6.852 -6.162 -3.866 1.00 19.96 C ATOM 201 C VAL A 23 7.566 -7.157 -2.949 1.00 20.15 C ATOM 202 O VAL A 23 8.754 -7.421 -3.128 1.00 20.10 O ATOM 203 CB VAL A 23 6.823 -4.748 -3.236 1.00 19.08 C ATOM 204 CG1 VAL A 23 8.210 -4.306 -2.779 1.00 19.02 C ATOM 205 CG2 VAL A 23 6.267 -3.737 -4.233 1.00 19.73 C ATOM 206 H VAL A 23 4.685 -6.079 -3.860 1.00 0.00 H ATOM 207 N ARG A 24 6.844 -7.728 -1.988 1.00 21.90 N ATOM 208 CA ARG A 24 7.413 -8.765 -1.119 1.00 24.94 C ATOM 209 C ARG A 24 7.967 -9.974 -1.894 1.00 25.58 C ATOM 210 O ARG A 24 8.947 -10.583 -1.462 1.00 27.17 O ATOM 211 CB ARG A 24 6.387 -9.212 -0.074 1.00 27.62 C ATOM 212 CG ARG A 24 6.146 -8.164 1.004 1.00 31.65 C ATOM 213 CD ARG A 24 5.112 -8.635 2.004 1.00 35.39 C ATOM 214 NE ARG A 24 5.649 -9.687 2.866 1.00 45.71 N ATOM 215 CZ ARG A 24 4.920 -10.515 3.614 1.00 55.18 C ATOM 216 NH1 ARG A 24 3.588 -10.445 3.628 1.00 60.53 N ATOM 217 NH2 ARG A 24 5.533 -11.433 4.357 1.00 63.25 N ATOM 218 HE ARG A 24 6.683 -9.798 2.898 1.00 0.00 H ATOM 219 HH12 ARG A 24 3.039 -11.101 4.219 1.00 0.00 H ATOM 220 HH11 ARG A 24 3.099 -9.734 3.048 1.00 0.00 H ATOM 221 HH22 ARG A 24 4.974 -12.084 4.945 1.00 0.00 H ATOM 222 HH21 ARG A 24 6.571 -11.499 4.350 1.00 0.00 H ATOM 223 H ARG A 24 5.856 -7.433 -1.850 1.00 0.00 H ATOM 224 N ARG A 25 7.357 -10.297 -3.037 1.00 26.30 N ATOM 225 CA ARG A 25 7.839 -11.384 -3.908 1.00 28.13 C ATOM 226 C ARG A 25 8.993 -10.991 -4.848 1.00 27.37 C ATOM 227 O ARG A 25 9.576 -11.858 -5.504 1.00 29.41 O ATOM 228 CB ARG A 25 6.670 -11.968 -4.713 1.00 31.16 C ATOM 229 CG ARG A 25 5.663 -12.703 -3.840 1.00 36.13 C ATOM 230 CD ARG A 25 4.639 -13.470 -4.658 1.00 41.88 C ATOM 231 NE ARG A 25 3.819 -12.587 -5.491 1.00 45.19 N ATOM 232 CZ ARG A 25 2.643 -12.050 -5.148 1.00 49.38 C ATOM 233 NH1 ARG A 25 2.081 -12.279 -3.959 1.00 51.95 N ATOM 234 NH2 ARG A 25 2.011 -11.263 -6.018 1.00 51.43 N ATOM 235 HE ARG A 25 4.185 -12.356 -6.437 1.00 0.00 H ATOM 236 HH12 ARG A 25 1.165 -11.845 -3.725 1.00 0.00 H ATOM 237 HH11 ARG A 25 2.559 -12.891 -3.267 1.00 0.00 H ATOM 238 HH22 ARG A 25 1.096 -10.838 -5.766 1.00 0.00 H ATOM 239 HH21 ARG A 25 2.433 -11.073 -6.950 1.00 0.00 H ATOM 240 H ARG A 25 6.512 -9.763 -3.323 1.00 0.00 H ATOM 241 N THR A 26 9.319 -9.700 -4.905 1.00 22.64 N ATOM 242 CA THR A 26 10.417 -9.179 -5.716 1.00 21.13 C ATOM 243 C THR A 26 11.735 -9.365 -4.956 1.00 21.25 C ATOM 244 O THR A 26 11.755 -9.213 -3.732 1.00 21.33 O ATOM 245 CB THR A 26 10.175 -7.684 -6.029 1.00 21.07 C ATOM 246 OG1 THR A 26 8.917 -7.547 -6.699 1.00 21.67 O ATOM 247 CG2 THR A 26 11.275 -7.082 -6.896 1.00 20.78 C ATOM 248 HG1 THR A 26 8.194 -7.888 -6.115 1.00 0.00 H ATOM 249 H THR A 26 8.761 -9.027 -4.342 1.00 0.00 H ATOM 250 N PRO A 27 12.838 -9.703 -5.664 1.00 21.88 N ATOM 251 CA PRO A 27 14.127 -9.866 -4.979 1.00 22.69 C ATOM 252 C PRO A 27 14.610 -8.613 -4.254 1.00 22.82 C ATOM 253 O PRO A 27 14.303 -7.490 -4.666 1.00 22.03 O ATOM 254 CB PRO A 27 15.094 -10.216 -6.115 1.00 24.06 C ATOM 255 CG PRO A 27 14.239 -10.817 -7.165 1.00 25.05 C ATOM 256 CD PRO A 27 12.932 -10.093 -7.084 1.00 22.37 C ATOM 257 N THR A 28 15.374 -8.830 -3.188 1.00 22.30 N ATOM 258 CA THR A 28 15.939 -7.747 -2.388 1.00 21.15 C ATOM 259 C THR A 28 16.764 -6.781 -3.240 1.00 20.76 C ATOM 260 O THR A 28 16.605 -5.566 -3.120 1.00 20.96 O ATOM 261 CB THR A 28 16.804 -8.315 -1.243 1.00 19.72 C ATOM 262 OG1 THR A 28 15.996 -9.164 -0.418 1.00 21.61 O ATOM 263 CG2 THR A 28 17.397 -7.199 -0.384 1.00 20.02 C ATOM 264 HG1 THR A 28 15.247 -8.639 -0.040 1.00 0.00 H ATOM 265 H THR A 28 15.578 -9.812 -2.912 1.00 0.00 H ATOM 266 N SER A 29 17.626 -7.325 -4.102 1.00 21.13 N ATOM 267 CA SER A 29 18.498 -6.513 -4.960 1.00 21.58 C ATOM 268 C SER A 29 17.731 -5.453 -5.757 1.00 20.58 C ATOM 269 O SER A 29 18.090 -4.273 -5.729 1.00 20.39 O ATOM 270 CB SER A 29 19.301 -7.405 -5.914 1.00 25.19 C ATOM 271 OG SER A 29 18.446 -8.140 -6.771 1.00 26.31 O ATOM 272 HG SER A 29 17.850 -8.714 -6.228 1.00 0.00 H ATOM 273 H SER A 29 17.682 -8.361 -4.168 1.00 0.00 H ATOM 274 N SER A 30 16.673 -5.880 -6.446 1.00 20.50 N ATOM 275 CA SER A 30 15.840 -4.972 -7.248 1.00 19.81 C ATOM 276 C SER A 30 15.179 -3.885 -6.400 1.00 19.82 C ATOM 277 O SER A 30 15.124 -2.722 -6.807 1.00 19.49 O ATOM 278 CB SER A 30 14.761 -5.754 -8.000 1.00 20.58 C ATOM 279 OG SER A 30 15.343 -6.749 -8.820 1.00 22.22 O ATOM 280 HG SER A 30 14.629 -7.242 -9.296 1.00 0.00 H ATOM 281 H SER A 30 16.428 -6.890 -6.415 1.00 0.00 H ATOM 282 N LYS A 31 14.681 -4.275 -5.229 1.00 18.76 N ATOM 283 CA LYS A 31 14.059 -3.331 -4.295 1.00 18.28 C ATOM 284 C LYS A 31 15.051 -2.301 -3.757 1.00 18.74 C ATOM 285 O LYS A 31 14.711 -1.125 -3.624 1.00 19.36 O ATOM 286 CB LYS A 31 13.383 -4.083 -3.147 1.00 19.50 C ATOM 287 CG LYS A 31 12.168 -4.873 -3.611 1.00 20.86 C ATOM 288 CD LYS A 31 11.430 -5.544 -2.465 1.00 20.79 C ATOM 289 CE LYS A 31 12.221 -6.681 -1.840 1.00 21.27 C ATOM 290 NZ LYS A 31 11.307 -7.692 -1.241 1.00 21.89 N ATOM 291 HZ1 LYS A 31 10.728 -7.241 -0.505 1.00 0.00 H ATOM 292 HZ2 LYS A 31 10.688 -8.080 -1.981 1.00 0.00 H ATOM 293 HZ3 LYS A 31 11.869 -8.459 -0.820 1.00 0.00 H ATOM 294 H LYS A 31 14.735 -5.280 -4.968 1.00 0.00 H ATOM 295 N VAL A 32 16.270 -2.744 -3.458 1.00 19.18 N ATOM 296 CA VAL A 32 17.326 -1.851 -2.970 1.00 20.00 C ATOM 297 C VAL A 32 17.706 -0.821 -4.042 1.00 19.56 C ATOM 298 O VAL A 32 17.825 0.369 -3.740 1.00 19.30 O ATOM 299 CB VAL A 32 18.556 -2.654 -2.478 1.00 20.60 C ATOM 300 CG1 VAL A 32 19.757 -1.754 -2.209 1.00 20.98 C ATOM 301 CG2 VAL A 32 18.207 -3.422 -1.210 1.00 22.02 C ATOM 302 H VAL A 32 16.480 -3.756 -3.574 1.00 0.00 H ATOM 303 N HIS A 33 17.886 -1.275 -5.285 1.00 19.75 N ATOM 304 CA HIS A 33 18.173 -0.368 -6.404 1.00 20.39 C ATOM 305 C HIS A 33 17.050 0.638 -6.618 1.00 19.77 C ATOM 306 O HIS A 33 17.306 1.826 -6.822 1.00 20.18 O ATOM 307 CB HIS A 33 18.392 -1.141 -7.706 1.00 22.45 C ATOM 308 CG HIS A 33 19.695 -1.867 -7.764 1.00 24.41 C ATOM 309 ND1 HIS A 33 20.907 -1.227 -7.637 1.00 25.45 N ATOM 310 CD2 HIS A 33 19.976 -3.177 -7.955 1.00 25.84 C ATOM 311 CE1 HIS A 33 21.881 -2.113 -7.735 1.00 27.06 C ATOM 312 NE2 HIS A 33 21.343 -3.304 -7.926 1.00 26.44 N ATOM 313 H HIS A 33 17.821 -2.297 -5.465 1.00 0.00 H ATOM 314 N PHE A 34 15.813 0.146 -6.591 1.00 19.05 N ATOM 315 CA PHE A 34 14.637 1.004 -6.708 1.00 18.58 C ATOM 316 C PHE A 34 14.608 2.071 -5.615 1.00 19.03 C ATOM 317 O PHE A 34 14.376 3.242 -5.904 1.00 19.45 O ATOM 318 CB PHE A 34 13.354 0.167 -6.670 1.00 18.51 C ATOM 319 CG PHE A 34 12.101 0.984 -6.535 1.00 19.73 C ATOM 320 CD1 PHE A 34 11.532 1.598 -7.646 1.00 20.23 C ATOM 321 CD2 PHE A 34 11.487 1.144 -5.297 1.00 20.49 C ATOM 322 CE1 PHE A 34 10.375 2.353 -7.528 1.00 20.81 C ATOM 323 CE2 PHE A 34 10.332 1.900 -5.172 1.00 20.49 C ATOM 324 CZ PHE A 34 9.772 2.503 -6.288 1.00 20.60 C ATOM 325 H PHE A 34 15.680 -0.880 -6.483 1.00 0.00 H ATOM 326 N LEU A 35 14.849 1.669 -4.369 1.00 19.37 N ATOM 327 CA LEU A 35 14.820 2.618 -3.252 1.00 18.98 C ATOM 328 C LEU A 35 15.939 3.660 -3.334 1.00 19.66 C ATOM 329 O LEU A 35 15.703 4.827 -3.006 1.00 19.56 O ATOM 330 CB LEU A 35 14.828 1.893 -1.899 1.00 18.03 C ATOM 331 CG LEU A 35 13.535 1.148 -1.533 1.00 18.07 C ATOM 332 CD1 LEU A 35 13.746 0.352 -0.254 1.00 19.08 C ATOM 333 CD2 LEU A 35 12.346 2.087 -1.381 1.00 17.77 C ATOM 334 H LEU A 35 15.061 0.667 -4.185 1.00 0.00 H ATOM 335 N LYS A 36 17.133 3.270 -3.793 1.00 19.79 N ATOM 336 CA LYS A 36 18.186 4.262 -4.058 1.00 20.90 C ATOM 337 C LYS A 36 17.749 5.255 -5.139 1.00 21.13 C ATOM 338 O LYS A 36 18.009 6.453 -5.012 1.00 21.77 O ATOM 339 CB LYS A 36 19.529 3.625 -4.446 1.00 22.88 C ATOM 340 CG LYS A 36 20.574 4.673 -4.848 1.00 25.42 C ATOM 341 CD LYS A 36 21.988 4.137 -4.970 1.00 28.56 C ATOM 342 CE LYS A 36 23.010 5.271 -4.927 1.00 30.11 C ATOM 343 H LYS A 36 17.318 2.261 -3.963 1.00 0.00 H ATOM 344 N SER A 37 17.071 4.769 -6.180 1.00 21.61 N ATOM 345 CA SER A 37 16.584 5.649 -7.254 1.00 21.37 C ATOM 346 C SER A 37 15.542 6.673 -6.777 1.00 21.82 C ATOM 347 O SER A 37 15.384 7.723 -7.402 1.00 22.67 O ATOM 348 CB SER A 37 16.024 4.839 -8.433 1.00 22.20 C ATOM 349 OG SER A 37 14.694 4.413 -8.198 1.00 22.65 O ATOM 350 HG SER A 37 14.670 3.842 -7.390 1.00 0.00 H ATOM 351 H SER A 37 16.883 3.748 -6.234 1.00 0.00 H ATOM 352 N LYS A 38 14.839 6.367 -5.683 1.00 20.77 N ATOM 353 CA LYS A 38 13.934 7.328 -5.042 1.00 21.96 C ATOM 354 C LYS A 38 14.631 8.276 -4.054 1.00 21.97 C ATOM 355 O LYS A 38 13.961 9.075 -3.396 1.00 22.36 O ATOM 356 CB LYS A 38 12.780 6.599 -4.334 1.00 22.44 C ATOM 357 CG LYS A 38 12.005 5.597 -5.185 1.00 25.06 C ATOM 358 CD LYS A 38 11.392 6.188 -6.451 1.00 28.77 C ATOM 359 CE LYS A 38 10.108 6.943 -6.175 1.00 32.15 C ATOM 360 NZ LYS A 38 9.481 7.386 -7.454 1.00 33.76 N ATOM 361 HZ1 LYS A 38 10.139 8.010 -7.963 1.00 0.00 H ATOM 362 HZ2 LYS A 38 9.266 6.554 -8.040 1.00 0.00 H ATOM 363 HZ3 LYS A 38 8.602 7.902 -7.247 1.00 0.00 H ATOM 364 H LYS A 38 14.936 5.417 -5.272 1.00 0.00 H ATOM 365 N GLY A 39 15.957 8.187 -3.942 1.00 21.64 N ATOM 366 CA GLY A 39 16.738 9.122 -3.143 1.00 22.84 C ATOM 367 C GLY A 39 17.113 8.649 -1.753 1.00 20.74 C ATOM 368 O GLY A 39 17.639 9.441 -0.968 1.00 20.65 O ATOM 369 H GLY A 39 16.452 7.422 -4.444 1.00 0.00 H ATOM 370 N LEU A 40 16.860 7.378 -1.432 1.00 20.05 N ATOM 371 CA LEU A 40 17.241 6.852 -0.123 1.00 19.71 C ATOM 372 C LEU A 40 18.726 6.515 -0.085 1.00 20.52 C ATOM 373 O LEU A 40 19.270 5.941 -1.033 1.00 20.48 O ATOM 374 CB LEU A 40 16.430 5.615 0.275 1.00 18.81 C ATOM 375 CG LEU A 40 15.048 5.867 0.883 1.00 18.43 C ATOM 376 CD1 LEU A 40 14.042 6.249 -0.190 1.00 18.48 C ATOM 377 CD2 LEU A 40 14.583 4.641 1.659 1.00 18.50 C ATOM 378 H LEU A 40 16.388 6.757 -2.120 1.00 0.00 H ATOM 379 N SER A 41 19.368 6.878 1.022 1.00 20.92 N ATOM 380 CA SER A 41 20.716 6.419 1.330 1.00 20.83 C ATOM 381 C SER A 41 20.678 4.945 1.722 1.00 20.54 C ATOM 382 O SER A 41 19.617 4.409 2.052 1.00 20.19 O ATOM 383 CB SER A 41 21.306 7.237 2.480 1.00 21.17 C ATOM 384 OG SER A 41 20.617 6.985 3.695 1.00 21.70 O ATOM 385 HG SER A 41 21.019 7.526 4.420 1.00 0.00 H ATOM 386 H SER A 41 18.890 7.513 1.693 1.00 0.00 H ATOM 387 N ALA A 42 21.840 4.299 1.700 1.00 20.12 N ATOM 388 CA ALA A 42 21.953 2.904 2.138 1.00 20.04 C ATOM 389 C ALA A 42 21.451 2.715 3.571 1.00 20.23 C ATOM 390 O ALA A 42 20.773 1.728 3.866 1.00 20.17 O ATOM 391 CB ALA A 42 23.389 2.416 2.014 1.00 21.20 C ATOM 392 H ALA A 42 22.690 4.795 1.364 1.00 0.00 H ATOM 393 N GLU A 43 21.769 3.668 4.449 1.00 21.33 N ATOM 394 CA GLU A 43 21.302 3.627 5.840 1.00 22.20 C ATOM 395 C GLU A 43 19.778 3.760 5.960 1.00 20.14 C ATOM 396 O GLU A 43 19.161 3.066 6.769 1.00 20.26 O ATOM 397 CB GLU A 43 22.005 4.695 6.686 1.00 24.83 C ATOM 398 CG GLU A 43 23.484 4.404 6.904 1.00 29.63 C ATOM 399 CD GLU A 43 24.166 5.380 7.848 1.00 34.35 C ATOM 400 OE1 GLU A 43 23.521 5.856 8.808 1.00 35.42 O ATOM 401 OE2 GLU A 43 25.365 5.664 7.636 1.00 34.79 O ATOM 402 H GLU A 43 22.365 4.462 4.139 1.00 0.00 H ATOM 403 N GLU A 44 19.180 4.640 5.155 1.00 19.54 N ATOM 404 CA GLU A 44 17.719 4.792 5.113 1.00 19.37 C ATOM 405 C GLU A 44 17.022 3.543 4.570 1.00 18.65 C ATOM 406 O GLU A 44 15.962 3.156 5.067 1.00 18.11 O ATOM 407 CB GLU A 44 17.324 6.012 4.276 1.00 20.14 C ATOM 408 CG GLU A 44 17.668 7.340 4.941 1.00 21.70 C ATOM 409 CD GLU A 44 17.698 8.517 3.981 1.00 24.78 C ATOM 410 OE1 GLU A 44 17.176 8.404 2.853 1.00 23.87 O ATOM 411 OE2 GLU A 44 18.239 9.577 4.362 1.00 27.42 O ATOM 412 H GLU A 44 19.766 5.237 4.538 1.00 0.00 H ATOM 413 N ILE A 45 17.615 2.935 3.543 1.00 17.68 N ATOM 414 CA ILE A 45 17.122 1.669 2.985 1.00 17.92 C ATOM 415 C ILE A 45 17.144 0.589 4.064 1.00 18.11 C ATOM 416 O ILE A 45 16.161 -0.130 4.257 1.00 18.26 O ATOM 417 CB ILE A 45 17.956 1.232 1.752 1.00 18.25 C ATOM 418 CG1 ILE A 45 17.697 2.194 0.585 1.00 19.23 C ATOM 419 CG2 ILE A 45 17.631 -0.205 1.336 1.00 18.64 C ATOM 420 CD1 ILE A 45 18.676 2.081 -0.563 1.00 20.25 C ATOM 421 H ILE A 45 18.458 3.373 3.121 1.00 0.00 H ATOM 422 N CYS A 46 18.269 0.499 4.769 1.00 18.55 N ATOM 423 CA CYS A 46 18.431 -0.444 5.877 1.00 20.02 C ATOM 424 C CYS A 46 17.367 -0.248 6.950 1.00 18.96 C ATOM 425 O CYS A 46 16.772 -1.219 7.427 1.00 20.18 O ATOM 426 CB CYS A 46 19.830 -0.306 6.484 1.00 21.69 C ATOM 427 SG CYS A 46 20.364 -1.747 7.430 1.00 24.90 S ATOM 428 H CYS A 46 19.064 1.123 4.523 1.00 0.00 H ATOM 429 N GLU A 47 17.125 1.008 7.313 1.00 18.48 N ATOM 430 CA GLU A 47 16.105 1.342 8.302 1.00 19.40 C ATOM 431 C GLU A 47 14.722 0.868 7.854 1.00 19.81 C ATOM 432 O GLU A 47 13.990 0.274 8.642 1.00 20.31 O ATOM 433 CB GLU A 47 16.102 2.851 8.577 1.00 21.01 C ATOM 434 CG GLU A 47 15.005 3.326 9.520 1.00 26.09 C ATOM 435 CD GLU A 47 15.146 4.786 9.913 1.00 31.38 C ATOM 436 OE1 GLU A 47 16.289 5.282 10.032 1.00 34.30 O ATOM 437 OE2 GLU A 47 14.107 5.448 10.112 1.00 31.39 O ATOM 438 H GLU A 47 17.678 1.774 6.880 1.00 0.00 H ATOM 439 N ALA A 48 14.382 1.112 6.588 1.00 18.69 N ATOM 440 CA ALA A 48 13.075 0.716 6.051 1.00 18.38 C ATOM 441 C ALA A 48 12.851 -0.796 6.113 1.00 18.50 C ATOM 442 O ALA A 48 11.772 -1.243 6.504 1.00 18.41 O ATOM 443 CB ALA A 48 12.907 1.216 4.622 1.00 19.20 C ATOM 444 H ALA A 48 15.060 1.595 5.965 1.00 0.00 H ATOM 445 N PHE A 49 13.864 -1.572 5.726 1.00 18.35 N ATOM 446 CA PHE A 49 13.788 -3.039 5.796 1.00 18.53 C ATOM 447 C PHE A 49 13.577 -3.543 7.227 1.00 19.02 C ATOM 448 O PHE A 49 12.790 -4.463 7.446 1.00 19.36 O ATOM 449 CB PHE A 49 15.031 -3.701 5.181 1.00 18.15 C ATOM 450 CG PHE A 49 14.939 -3.902 3.692 1.00 19.11 C ATOM 451 CD1 PHE A 49 14.200 -4.980 3.174 1.00 19.60 C ATOM 452 CD2 PHE A 49 15.580 -3.025 2.829 1.00 20.13 C ATOM 453 CE1 PHE A 49 14.056 -5.252 1.806 1.00 20.08 C ATOM 454 CZ PHE A 49 14.640 -4.470 0.827 1.00 19.65 C ATOM 455 H PHE A 49 14.732 -1.127 5.365 1.00 0.00 H ATOM 456 N THR A 50 14.271 -2.937 8.191 1.00 20.66 N ATOM 457 CA THR A 50 14.099 -3.297 9.605 1.00 20.71 C ATOM 458 C THR A 50 12.707 -2.917 10.120 1.00 19.43 C ATOM 459 O THR A 50 12.096 -3.687 10.865 1.00 20.59 O ATOM 460 CB THR A 50 15.207 -2.678 10.488 1.00 22.44 C ATOM 461 OG1 THR A 50 16.447 -3.337 10.209 1.00 24.01 O ATOM 462 CG2 THR A 50 14.898 -2.835 11.986 1.00 25.38 C ATOM 463 HG1 THR A 50 16.675 -3.218 9.253 1.00 0.00 H ATOM 464 H THR A 50 14.950 -2.192 7.936 1.00 0.00 H ATOM 465 N LYS A 51 12.201 -1.753 9.714 1.00 19.70 N ATOM 466 CA LYS A 51 10.883 -1.289 10.168 1.00 20.81 C ATOM 467 C LYS A 51 9.710 -2.160 9.707 1.00 19.88 C ATOM 468 O LYS A 51 8.662 -2.160 10.351 1.00 20.83 O ATOM 469 CB LYS A 51 10.639 0.160 9.742 1.00 23.93 C ATOM 470 CG LYS A 51 11.416 1.178 10.558 1.00 25.68 C ATOM 471 CD LYS A 51 11.012 2.593 10.175 1.00 29.49 C ATOM 472 CE LYS A 51 11.364 3.609 11.247 1.00 39.27 C ATOM 473 NZ LYS A 51 10.488 4.810 11.143 1.00 48.04 N ATOM 474 HZ1 LYS A 51 10.614 5.249 10.209 1.00 0.00 H ATOM 475 HZ2 LYS A 51 9.495 4.525 11.263 1.00 0.00 H ATOM 476 HZ3 LYS A 51 10.746 5.491 11.885 1.00 0.00 H ATOM 477 H LYS A 51 12.752 -1.160 9.061 1.00 0.00 H ATOM 478 N VAL A 52 9.876 -2.880 8.596 1.00 19.17 N ATOM 479 CA VAL A 52 8.853 -3.831 8.128 1.00 18.80 C ATOM 480 C VAL A 52 9.127 -5.277 8.561 1.00 19.24 C ATOM 481 O VAL A 52 8.456 -6.195 8.093 1.00 20.98 O ATOM 482 CB VAL A 52 8.641 -3.761 6.592 1.00 19.86 C ATOM 483 CG1 VAL A 52 8.189 -2.369 6.195 1.00 20.38 C ATOM 484 CG2 VAL A 52 9.882 -4.186 5.810 1.00 20.14 C ATOM 485 H VAL A 52 10.751 -2.767 8.046 1.00 0.00 H ATOM 486 N GLY A 53 10.094 -5.482 9.455 1.00 20.40 N ATOM 487 CA GLY A 53 10.428 -6.819 9.929 1.00 21.03 C ATOM 488 C GLY A 53 11.039 -7.713 8.864 1.00 21.77 C ATOM 489 O GLY A 53 10.853 -8.931 8.899 1.00 22.95 O ATOM 490 H GLY A 53 10.624 -4.667 9.824 1.00 0.00 H ATOM 491 N GLN A 54 11.763 -7.109 7.921 1.00 22.01 N ATOM 492 CA GLN A 54 12.511 -7.839 6.895 1.00 21.69 C ATOM 493 C GLN A 54 13.980 -7.401 6.967 1.00 22.29 C ATOM 494 O GLN A 54 14.552 -6.985 5.957 1.00 21.25 O ATOM 495 CB GLN A 54 11.936 -7.549 5.495 1.00 21.95 C ATOM 496 CG GLN A 54 10.459 -7.889 5.295 1.00 22.44 C ATOM 497 CD GLN A 54 9.876 -7.315 4.002 1.00 23.61 C ATOM 498 OE1 GLN A 54 10.586 -7.120 3.014 1.00 24.17 O ATOM 499 NE2 GLN A 54 8.575 -7.043 4.009 1.00 25.09 N ATOM 500 HE22 GLN A 54 8.011 -7.222 4.864 1.00 0.00 H ATOM 501 HE21 GLN A 54 8.121 -6.651 3.159 1.00 0.00 H ATOM 502 H GLN A 54 11.798 -6.070 7.914 1.00 0.00 H ATOM 503 N PRO A 55 14.606 -7.504 8.160 1.00 22.40 N ATOM 504 CA PRO A 55 15.900 -6.849 8.358 1.00 21.80 C ATOM 505 C PRO A 55 17.014 -7.377 7.456 1.00 22.20 C ATOM 506 O PRO A 55 17.131 -8.587 7.241 1.00 23.38 O ATOM 507 CB PRO A 55 16.218 -7.141 9.829 1.00 22.12 C ATOM 508 CG PRO A 55 15.518 -8.422 10.103 1.00 22.03 C ATOM 509 CD PRO A 55 14.235 -8.318 9.333 1.00 22.75 C ATOM 510 N LYS A 56 17.802 -6.445 6.927 1.00 22.45 N ATOM 511 CA LYS A 56 18.991 -6.733 6.137 1.00 21.57 C ATOM 512 C LYS A 56 20.157 -6.038 6.825 1.00 22.61 C ATOM 513 O LYS A 56 19.972 -4.995 7.458 1.00 23.35 O ATOM 514 CB LYS A 56 18.836 -6.188 4.712 1.00 22.41 C ATOM 515 CG LYS A 56 17.569 -6.633 3.990 1.00 22.61 C ATOM 516 CD LYS A 56 17.639 -8.107 3.624 1.00 24.98 C ATOM 517 CE LYS A 56 16.421 -8.557 2.834 1.00 29.11 C ATOM 518 NZ LYS A 56 15.225 -8.752 3.695 1.00 34.47 N ATOM 519 HZ1 LYS A 56 15.429 -9.478 4.411 1.00 0.00 H ATOM 520 HZ2 LYS A 56 14.989 -7.856 4.166 1.00 0.00 H ATOM 521 HZ3 LYS A 56 14.423 -9.058 3.108 1.00 0.00 H ATOM 522 H LYS A 56 17.553 -5.448 7.088 1.00 0.00 H ATOM 523 N THR A 57 21.352 -6.609 6.705 1.00 24.90 N ATOM 524 CA THR A 57 22.556 -5.951 7.212 1.00 25.40 C ATOM 525 C THR A 57 22.869 -4.774 6.296 1.00 24.17 C ATOM 526 O THR A 57 22.561 -4.819 5.101 1.00 24.25 O ATOM 527 CB THR A 57 23.773 -6.897 7.248 1.00 27.22 C ATOM 528 OG1 THR A 57 24.083 -7.349 5.923 1.00 27.25 O ATOM 529 CG2 THR A 57 23.502 -8.100 8.144 1.00 28.34 C ATOM 530 HG1 THR A 57 24.865 -7.955 5.957 1.00 0.00 H ATOM 531 H THR A 57 21.432 -7.538 6.244 1.00 0.00 H ATOM 532 N LEU A 58 23.468 -3.720 6.849 1.00 23.80 N ATOM 533 CA LEU A 58 23.929 -2.606 6.019 1.00 22.96 C ATOM 534 C LEU A 58 24.983 -3.072 5.006 1.00 23.55 C ATOM 535 O LEU A 58 25.038 -2.551 3.889 1.00 23.16 O ATOM 536 CB LEU A 58 24.469 -1.452 6.873 1.00 22.03 C ATOM 537 CG LEU A 58 24.820 -0.168 6.108 1.00 22.51 C ATOM 538 CD1 LEU A 58 23.602 0.438 5.419 1.00 22.78 C ATOM 539 CD2 LEU A 58 25.457 0.852 7.035 1.00 24.29 C ATOM 540 H LEU A 58 23.609 -3.689 7.879 1.00 0.00 H ATOM 541 N ASN A 59 25.802 -4.055 5.390 1.00 24.95 N ATOM 542 CA ASN A 59 26.757 -4.679 4.463 1.00 25.84 C ATOM 543 C ASN A 59 26.089 -5.262 3.214 1.00 25.19 C ATOM 544 O ASN A 59 26.575 -5.030 2.104 1.00 24.70 O ATOM 545 CB ASN A 59 27.593 -5.769 5.162 1.00 28.69 C ATOM 546 CG ASN A 59 28.882 -5.234 5.770 1.00 32.29 C ATOM 547 OD1 ASN A 59 29.061 -4.025 5.950 1.00 33.59 O ATOM 548 ND2 ASN A 59 29.793 -6.144 6.091 1.00 32.88 N ATOM 549 HD22 ASN A 59 29.602 -7.152 5.923 1.00 0.00 H ATOM 550 HD21 ASN A 59 30.698 -5.849 6.511 1.00 0.00 H ATOM 551 H ASN A 59 25.763 -4.389 6.374 1.00 0.00 H ATOM 552 N GLU A 60 24.990 -6.005 3.382 1.00 26.19 N ATOM 553 CA GLU A 60 24.283 -6.571 2.220 1.00 25.96 C ATOM 554 C GLU A 60 23.761 -5.469 1.304 1.00 24.11 C ATOM 555 O GLU A 60 23.880 -5.568 0.083 1.00 24.10 O ATOM 556 CB GLU A 60 23.120 -7.494 2.617 1.00 28.41 C ATOM 557 CG GLU A 60 22.436 -8.121 1.393 1.00 32.92 C ATOM 558 CD GLU A 60 21.241 -9.002 1.708 1.00 35.99 C ATOM 559 OE1 GLU A 60 21.000 -9.315 2.892 1.00 36.24 O ATOM 560 OE2 GLU A 60 20.535 -9.387 0.747 1.00 35.04 O ATOM 561 H GLU A 60 24.631 -6.185 4.341 1.00 0.00 H ATOM 562 N ILE A 61 23.182 -4.432 1.899 1.00 22.72 N ATOM 563 CA ILE A 61 22.646 -3.300 1.139 1.00 21.56 C ATOM 564 C ILE A 61 23.757 -2.584 0.365 1.00 21.53 C ATOM 565 O ILE A 61 23.581 -2.259 -0.810 1.00 22.73 O ATOM 566 CB ILE A 61 21.865 -2.340 2.063 1.00 21.72 C ATOM 567 CG1 ILE A 61 20.575 -3.031 2.515 1.00 25.10 C ATOM 568 CG2 ILE A 61 21.513 -1.033 1.358 1.00 21.56 C ATOM 569 CD1 ILE A 61 19.955 -2.431 3.744 1.00 27.05 C ATOM 570 H ILE A 61 23.107 -4.423 2.936 1.00 0.00 H ATOM 571 N LYS A 62 24.896 -2.356 1.018 1.00 21.80 N ATOM 572 CA LYS A 62 26.056 -1.749 0.357 1.00 23.04 C ATOM 573 C LYS A 62 26.636 -2.630 -0.757 1.00 24.10 C ATOM 574 O LYS A 62 27.057 -2.111 -1.793 1.00 25.51 O ATOM 575 CB LYS A 62 27.149 -1.412 1.375 1.00 23.74 C ATOM 576 CG LYS A 62 26.832 -0.234 2.282 1.00 26.03 C ATOM 577 CD LYS A 62 27.924 -0.078 3.332 1.00 32.83 C ATOM 578 CE LYS A 62 27.745 1.163 4.195 1.00 38.57 C ATOM 579 NZ LYS A 62 28.649 1.127 5.382 1.00 43.95 N ATOM 580 HZ1 LYS A 62 28.432 0.288 5.956 1.00 0.00 H ATOM 581 HZ2 LYS A 62 29.638 1.083 5.062 1.00 0.00 H ATOM 582 HZ3 LYS A 62 28.505 1.985 5.952 1.00 0.00 H ATOM 583 H LYS A 62 24.964 -2.615 2.023 1.00 0.00 H ATOM 584 N ARG A 63 26.668 -3.947 -0.539 1.00 24.67 N ATOM 585 CA ARG A 63 27.111 -4.897 -1.575 1.00 26.89 C ATOM 586 C ARG A 63 26.254 -4.809 -2.835 1.00 26.33 C ATOM 587 O ARG A 63 26.779 -4.816 -3.951 1.00 27.25 O ATOM 588 CB ARG A 63 27.078 -6.346 -1.069 1.00 32.93 C ATOM 589 CG ARG A 63 28.253 -6.767 -0.199 1.00 43.88 C ATOM 590 CD ARG A 63 28.453 -8.279 -0.243 1.00 52.73 C ATOM 591 NE ARG A 63 27.204 -9.026 -0.054 1.00 56.17 N ATOM 592 CZ ARG A 63 26.665 -9.366 1.122 1.00 54.22 C ATOM 593 NH1 ARG A 63 25.522 -10.050 1.144 1.00 50.14 N ATOM 594 NH2 ARG A 63 27.243 -9.034 2.278 1.00 54.25 N ATOM 595 HE ARG A 63 26.692 -9.317 -0.911 1.00 0.00 H ATOM 596 HH12 ARG A 63 25.095 -10.319 2.053 1.00 0.00 H ATOM 597 HH11 ARG A 63 25.057 -10.315 0.252 1.00 0.00 H ATOM 598 HH22 ARG A 63 26.802 -9.311 3.178 1.00 0.00 H ATOM 599 HH21 ARG A 63 28.134 -8.498 2.279 1.00 0.00 H ATOM 600 H ARG A 63 26.372 -4.313 0.388 1.00 0.00 H ATOM 601 N ILE A 64 24.940 -4.739 -2.643 1.00 24.75 N ATOM 602 CA ILE A 64 23.990 -4.621 -3.753 1.00 23.98 C ATOM 603 C ILE A 64 24.247 -3.343 -4.553 1.00 24.99 C ATOM 604 O ILE A 64 24.242 -3.365 -5.786 1.00 24.99 O ATOM 605 CB ILE A 64 22.527 -4.665 -3.243 1.00 22.27 C ATOM 606 CG1 ILE A 64 22.200 -6.070 -2.720 1.00 22.43 C ATOM 607 CG2 ILE A 64 21.536 -4.282 -4.344 1.00 22.55 C ATOM 608 CD1 ILE A 64 20.980 -6.143 -1.828 1.00 22.84 C ATOM 609 H ILE A 64 24.573 -4.769 -1.670 1.00 0.00 H ATOM 610 N LEU A 65 24.491 -2.244 -3.842 1.00 25.58 N ATOM 611 CA LEU A 65 24.657 -0.929 -4.466 1.00 26.36 C ATOM 612 C LEU A 65 26.067 -0.629 -4.988 1.00 29.91 C ATOM 613 O LEU A 65 26.265 0.394 -5.647 1.00 31.00 O ATOM 614 CB LEU A 65 24.234 0.165 -3.480 1.00 23.90 C ATOM 615 CG LEU A 65 22.762 0.137 -3.061 1.00 23.10 C ATOM 616 CD1 LEU A 65 22.527 1.123 -1.928 1.00 23.00 C ATOM 617 CD2 LEU A 65 21.851 0.445 -4.243 1.00 23.19 C ATOM 618 H LEU A 65 24.566 -2.322 -2.808 1.00 0.00 H ATOM 619 N SER A 66 27.036 -1.503 -4.713 1.00 30.71 N ATOM 620 CA SER A 66 28.431 -1.248 -5.085 1.00 33.25 C ATOM 621 C SER A 66 28.688 -1.503 -6.569 1.00 37.26 C ATOM 622 O SER A 66 28.018 -2.315 -7.207 1.00 39.92 O ATOM 623 CB SER A 66 29.373 -2.108 -4.240 1.00 33.39 C ATOM 624 OG SER A 66 29.122 -3.490 -4.438 1.00 34.95 O ATOM 625 OXT SER A 66 29.580 -0.899 -7.163 1.00 41.78 O ATOM 626 HG SER A 66 28.189 -3.695 -4.179 1.00 0.00 H ATOM 627 H SER A 66 26.796 -2.388 -4.222 1.00 0.00 H TER 628 SER A 66 HETATM 629 O HOH 1 18.482 -10.097 -4.270 1.00 30.95 O HETATM 630 O HOH 2 21.465 -9.060 5.469 1.00 36.49 O HETATM 631 O HOH 3 11.324 13.208 0.943 1.00 27.14 O HETATM 632 O HOH 4 16.899 20.108 7.435 1.00 25.31 O HETATM 633 O HOH 5 6.826 -7.320 6.303 1.00 23.12 O HETATM 634 O HOH 6 13.328 -9.169 -0.139 1.00 29.70 O HETATM 635 O HOH 7 1.597 -1.201 0.948 1.00 35.19 O HETATM 636 O HOH 8 17.565 -3.782 7.750 1.00 23.27 O HETATM 637 O HOH 9 18.494 -4.094 11.808 1.00 34.89 O HETATM 638 O HOH 10 21.614 8.526 5.685 1.00 32.17 O HETATM 639 O HOH 11 11.920 -4.804 13.337 1.00 27.44 O HETATM 640 O HOH 12 9.121 16.749 -0.726 1.00 36.54 O HETATM 641 O HOH 13 9.587 -6.437 0.578 1.00 21.25 O HETATM 642 O HOH 14 18.101 -10.839 0.655 1.00 34.56 O HETATM 643 O HOH 15 9.948 -12.257 -8.172 1.00 33.60 O HETATM 644 O HOH 16 14.745 13.383 10.274 1.00 41.20 O HETATM 645 O HOH 17 5.993 -9.161 -7.963 1.00 31.05 O HETATM 646 O HOH 18 10.391 -10.156 0.817 1.00 38.05 O HETATM 647 O HOH 19 0.291 -1.851 -1.538 1.00 40.16 O HETATM 648 O HOH 20 6.542 -0.539 9.723 1.00 29.96 O HETATM 649 O HOH 21 12.805 -8.861 2.403 1.00 37.30 O HETATM 650 O HOH 22 13.716 11.736 -2.760 1.00 42.62 O HETATM 651 O HOH 23 9.628 19.005 6.433 1.00 44.30 O HETATM 652 O HOH 24 12.986 6.094 -9.593 1.00 32.74 O HETATM 653 O HOH 25 2.155 1.222 -7.521 1.00 30.53 O HETATM 654 O HOH 26 4.212 8.884 -2.282 1.00 45.30 O HETATM 655 O HOH 27 9.877 -10.130 11.248 1.00 42.68 O HETATM 656 O HOH 28 4.727 4.069 6.362 1.00 39.82 O HETATM 657 O HOH 29 5.170 4.729 -0.816 1.00 23.19 O HETATM 658 O HOH 30 22.291 10.296 0.561 1.00 30.98 O HETATM 659 O HOH 31 27.897 0.592 -1.932 1.00 37.46 O HETATM 660 O HOH 32 7.074 3.459 -8.517 1.00 26.97 O HETATM 661 O HOH 33 19.319 10.256 1.201 1.00 25.34 O HETATM 662 O HOH 34 -0.308 -5.668 -0.722 1.00 37.15 O HETATM 663 O HOH 35 21.970 5.169 -1.896 1.00 33.37 O HETATM 664 O HOH 36 0.526 -2.526 -10.831 1.00 30.36 O HETATM 665 O HOH 37 2.634 -7.075 4.166 1.00 37.82 O HETATM 666 O HOH 38 32.474 -6.013 7.188 1.00 35.60 O HETATM 667 O HOH 39 17.107 14.641 4.245 1.00 30.23 O HETATM 668 O HOH 40 4.113 -11.108 -8.057 1.00 42.89 O HETATM 669 O HOH 41 15.304 15.417 6.310 1.00 25.41 O HETATM 670 O HOH 42 25.974 -9.496 5.134 1.00 43.48 O HETATM 671 O HOH 43 1.897 3.377 -5.370 1.00 40.19 O HETATM 672 O HOH 44 24.201 5.617 3.712 1.00 28.28 O HETATM 673 O HOH 45 8.829 5.347 8.685 1.00 43.78 O HETATM 674 O HOH 46 11.786 8.865 -8.926 1.00 44.69 O HETATM 675 O HOH 47 18.352 -11.247 -7.243 1.00 48.95 O HETATM 676 O HOH 48 5.715 -11.581 7.554 1.00 43.80 O HETATM 677 O HOH 49 -0.530 -5.114 -11.106 1.00 36.71 O HETATM 678 O HOH 50 8.964 -10.711 3.066 1.00 48.50 O HETATM 679 O HOH 51 7.642 -9.882 6.674 1.00 41.02 O HETATM 680 O HOH 52 23.906 10.833 2.644 1.00 46.98 O HETATM 681 O HOH 53 6.298 4.397 8.493 1.00 39.97 O HETATM 682 O HOH 54 3.533 -10.034 7.316 1.00 33.96 O HETATM 683 O HOH 55 0.984 -10.807 6.421 1.00 45.44 O HETATM 684 O HOH 56 8.066 -10.545 -9.122 1.00 33.41 O HETATM 685 O HOH 57 17.226 0.364 11.765 1.00 43.73 O HETATM 686 O HOH 58 19.016 -1.807 13.205 1.00 39.89 O HETATM 687 O HOH 59 2.316 3.838 -8.276 1.00 56.00 O HETATM 688 O HOH 60 -1.280 -0.489 -10.725 1.00 42.38 O HETATM 689 O HOH 61 -3.235 -5.873 -12.007 1.00 51.07 O HETATM 690 CAA KZZ A 62 11.346 -2.570 -7.649 1.00 0.06 C HETATM 691 OAZ KZZ A 62 10.088 -3.264 -7.766 1.00 -0.32 O HETATM 692 CBD KZZ A 62 8.913 -2.553 -7.911 1.00 0.09 C HETATM 693 CAK KZZ A 62 8.854 -1.160 -8.026 1.00 -0.04 C HETATM 694 CAJ KZZ A 62 7.626 -0.524 -8.170 1.00 -0.07 C HETATM 695 CBC KZZ A 62 6.419 -1.230 -8.202 1.00 -0.00 C HETATM 696 CBJ KZZ A 62 6.470 -2.651 -8.098 1.00 -0.01 C HETATM 697 CBK KZZ A 62 7.721 -3.301 -7.951 1.00 0.01 C HETATM 698 CAP KZZ A 62 7.774 -4.702 -7.839 1.00 -0.06 C HETATM 699 CAG KZZ A 62 6.613 -5.469 -7.868 1.00 -0.06 C HETATM 700 CAF KZZ A 62 5.382 -4.842 -8.012 1.00 -0.07 C HETATM 701 CAO KZZ A 62 5.311 -3.453 -8.126 1.00 -0.06 C HETATM 702 H9 KZZ A 62 4.342 -2.980 -8.239 1.00 0.06 H HETATM 703 H8 KZZ A 62 4.474 -5.433 -8.036 1.00 0.06 H HETATM 704 H7 KZZ A 62 6.669 -6.548 -7.779 1.00 0.06 H HETATM 705 H6 KZZ A 62 8.735 -5.192 -7.728 1.00 0.06 H HETATM 706 CAV KZZ A 62 5.216 -0.447 -8.340 1.00 -0.00 C HETATM 707 NBL KZZ A 62 4.619 0.033 -7.049 1.00 0.25 N HETATM 708 CAS KZZ A 62 4.344 -1.052 -6.102 1.00 -0.02 C HETATM 709 CAR KZZ A 62 3.659 -0.489 -4.985 1.00 0.05 C HETATM 710 CBG KZZ A 62 4.051 0.710 -4.484 1.00 0.08 C HETATM 711 CBF KZZ A 62 4.860 1.500 -5.204 1.00 0.03 C HETATM 712 CAW KZZ A 62 5.269 1.064 -6.435 1.00 -0.01 C HETATM 713 H17 KZZ A 62 5.205 1.927 -7.114 1.00 0.09 H HETATM 714 H18 KZZ A 62 6.320 0.757 -6.329 1.00 0.09 H HETATM 715 CBE KZZ A 62 5.055 2.608 -4.441 1.00 0.10 C HETATM 716 NAX KZZ A 62 4.373 2.439 -3.305 1.00 -0.21 N HETATM 717 NBM KZZ A 62 3.782 1.341 -3.332 1.00 -0.20 N HETATM 718 CAT KZZ A 62 2.921 0.829 -2.225 1.00 0.11 C HETATM 719 CAQ KZZ A 62 1.438 1.175 -2.424 1.00 -0.01 C HETATM 720 NAC KZZ A 62 1.206 2.620 -2.575 1.00 0.22 N HETATM 721 H23 KZZ A 62 0.221 2.791 -2.702 1.00 0.20 H HETATM 722 H24 KZZ A 62 1.712 2.959 -3.378 1.00 0.20 H HETATM 723 H25 KZZ A 62 1.526 3.100 -1.748 1.00 0.20 H HETATM 724 H21 KZZ A 62 0.873 0.818 -1.550 1.00 0.08 H HETATM 725 H22 KZZ A 62 1.076 0.664 -3.329 1.00 0.08 H HETATM 726 H19 KZZ A 62 3.263 1.273 -1.278 1.00 0.07 H HETATM 727 H20 KZZ A 62 3.024 -0.265 -2.175 1.00 0.07 H HETATM 728 CBA KZZ A 62 5.819 3.715 -4.711 1.00 0.21 C HETATM 729 OAB KZZ A 62 6.433 3.822 -5.770 1.00 -0.39 O HETATM 730 NAY KZZ A 62 5.910 4.662 -3.723 1.00 -0.27 N HETATM 731 CAU KZZ A 62 6.735 5.902 -3.836 1.00 0.07 C HETATM 732 CBB KZZ A 62 7.981 5.822 -3.109 1.00 -0.01 C HETATM 733 CBI KZZ A 62 8.755 6.971 -2.788 1.00 -0.01 C HETATM 734 CAN KZZ A 62 8.366 8.277 -3.145 1.00 -0.05 C HETATM 735 CAE KZZ A 62 9.146 9.386 -2.806 1.00 -0.06 C HETATM 736 CAD KZZ A 62 10.332 9.221 -2.099 1.00 -0.06 C HETATM 737 CAL KZZ A 62 10.736 7.942 -1.729 1.00 -0.06 C HETATM 738 CBH KZZ A 62 9.961 6.829 -2.068 1.00 -0.02 C HETATM 739 CAM KZZ A 62 10.410 5.567 -1.675 1.00 -0.06 C HETATM 740 CAH KZZ A 62 9.661 4.443 -1.995 1.00 -0.07 C HETATM 741 CAI KZZ A 62 8.469 4.567 -2.699 1.00 -0.06 C HETATM 742 H35 KZZ A 62 7.901 3.675 -2.938 1.00 0.05 H HETATM 743 H34 KZZ A 62 10.008 3.461 -1.694 1.00 0.06 H HETATM 744 H33 KZZ A 62 11.338 5.465 -1.123 1.00 0.05 H HETATM 745 H32 KZZ A 62 11.658 7.808 -1.174 1.00 0.06 H HETATM 746 H31 KZZ A 62 10.937 10.082 -1.838 1.00 0.06 H HETATM 747 H30 KZZ A 62 8.825 10.380 -3.096 1.00 0.06 H HETATM 748 H29 KZZ A 62 7.443 8.425 -3.694 1.00 0.06 H HETATM 749 H27 KZZ A 62 6.153 6.747 -3.441 1.00 0.07 H HETATM 750 H28 KZZ A 62 6.960 6.077 -4.898 1.00 0.07 H HETATM 751 H26 KZZ A 62 5.395 4.514 -2.879 1.00 0.19 H HETATM 752 H15 KZZ A 62 3.737 -1.217 -4.164 1.00 0.05 H HETATM 753 H16 KZZ A 62 2.605 -0.381 -5.280 1.00 0.05 H HETATM 754 H13 KZZ A 62 5.288 -1.509 -5.771 1.00 0.08 H HETATM 755 H14 KZZ A 62 3.715 -1.817 -6.581 1.00 0.08 H HETATM 756 H12 KZZ A 62 3.718 0.406 -7.306 1.00 0.21 H HETATM 757 H10 KZZ A 62 4.465 -1.064 -8.855 1.00 0.10 H HETATM 758 H11 KZZ A 62 5.451 0.434 -8.955 1.00 0.10 H HETATM 759 H5 KZZ A 62 7.603 0.556 -8.261 1.00 0.05 H HETATM 760 H4 KZZ A 62 9.767 -0.576 -8.003 1.00 0.05 H HETATM 761 H1 KZZ A 62 12.160 -3.302 -7.542 1.00 0.06 H HETATM 762 H2 KZZ A 62 11.323 -1.916 -6.765 1.00 0.06 H HETATM 763 H3 KZZ A 62 11.515 -1.963 -8.550 1.00 0.06 H CONECT 1 2 6 7 8 CONECT 6 1 CONECT 7 1 CONECT 8 1 CONECT 690 691 761 762 763 CONECT 691 690 692 CONECT 692 691 693 697 CONECT 693 692 694 760 CONECT 694 693 695 759 CONECT 695 694 696 706 CONECT 696 695 697 701 CONECT 697 692 696 698 CONECT 698 697 699 705 CONECT 699 698 700 704 CONECT 700 699 701 703 CONECT 701 696 700 702 CONECT 702 701 CONECT 703 700 CONECT 704 699 CONECT 705 698 CONECT 706 695 707 757 758 CONECT 707 706 708 712 756 CONECT 708 707 709 754 755 CONECT 709 708 710 752 753 CONECT 710 709 711 717 CONECT 711 710 712 715 CONECT 712 707 711 713 714 CONECT 713 712 CONECT 714 712 CONECT 715 711 716 728 CONECT 716 715 717 CONECT 717 710 716 718 CONECT 718 717 719 726 727 CONECT 719 718 720 724 725 CONECT 720 719 721 722 723 CONECT 721 720 CONECT 722 720 CONECT 723 720 CONECT 724 719 CONECT 725 719 CONECT 726 718 CONECT 727 718 CONECT 728 715 729 730 CONECT 729 728 CONECT 730 728 731 751 CONECT 731 730 732 749 750 CONECT 732 731 733 741 CONECT 733 732 734 738 CONECT 734 733 735 748 CONECT 735 734 736 747 CONECT 736 735 737 746 CONECT 737 736 738 745 CONECT 738 733 737 739 CONECT 739 738 740 744 CONECT 740 739 741 743 CONECT 741 732 740 742 CONECT 742 741 CONECT 743 740 CONECT 744 739 CONECT 745 737 CONECT 746 736 CONECT 747 735 CONECT 748 734 CONECT 749 731 CONECT 750 731 CONECT 751 730 CONECT 752 709 CONECT 753 709 CONECT 754 708 CONECT 755 708 CONECT 756 707 CONECT 757 706 CONECT 758 706 CONECT 759 694 CONECT 760 693 CONECT 761 690 CONECT 762 690 CONECT 763 690 MASTER 0 0 0 0 0 0 0 0 762 1 78 5 END
Display Options:
Structure:
Ligand 2D
Ligand 3D
Protein
Pocket-Ligand
Protein-Ligand
Goto PDB code:
3D presentation of molecule is powered by
3Dmol
, which supports all modern browsers and mobile devices via WebGL.
Hold mouse button:
left to rotate,middle to shift,right to zoom
Related entries of code: 5n8v
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
5l87
RCSB PDB
PDBbind
69aa, >5L87_1|Chain... *
5l8a
RCSB PDB
PDBbind
69aa, >5L8A_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
5n8v
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Peroxin 14
Ligand Name
KZZ
EC.Number
E.C.-.-.-.-
Resolution
1.55(Å)
Affinity (Kd/Ki/IC50)
Ki=0.207uM
Release Year
2017
Protein/NA Sequence
Check fasta file
Primary Reference
(2017) Science Vol. 355: pp. 1416-1420
Ligand Properties
Formula
C
3
2
H
3
5
N
5
O
2
Molecular Weight
521.653
Exact Mass
521.279
No. of atoms
74
No. of bonds
79
Polar Surface Area
88.23
LOGP Value
4.20 (
Computed with XLOGP3
)
4.47 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 9
No. of Nitrogen and Oxygen Atoms: 7
No. of Rings: 6
Canonical SMILES
[NH3+]CCn1nc(c2c1CC[N@@H+](C2)Cc1ccc(c2c1cccc2)OC)C(=O)NCc1cccc2c1cccc2
InChI String
InChI=1S/C32H33N5O2/c1-39-30-14-13-24(26-11-4-5-12-27(26)30)20-36-17-15-29-28(21-36)31(35-37(29)18-16-33)32(38)34-19-23-9-6-8-22-7-2-3-10-25(22)23/h2-14H,15-21,33H2,1H3,(H,34,38)/p+2
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):
Q8IEW2
Entrez Gene ID
No matched NCBI Entrez Gene ID found!
ASD
Information of known allosteric effects of PDB entries
This site has been visited
times since Nov 2007.
Copyright ©2007-2024 涓婃捣鐩堣禌鎬濅俊鎭鎶鏈夐檺鍏徃 缃戠珯澶囨鍙凤細
娌狪CP澶2021015625鍙-3
娌叕缃戝畨澶囷細
姝ｅ湪鐢宠涓
Technical Support锛堟妧鏈敮鎸侊級:
yingsaisi@foxmail.com
times since Nov 2007. 
娌叕缃戝畨澶囷細姝ｅ湪鐢宠涓