Browse entries in the PDBbind-CN Database
HEADER 2LYW_COMPLEX COMPND 2LYW_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 24 VAL ARG ARG LEU MET PHE SER TYR ILE SER ASP GLU GLN SEQRES 2 A 24 TRP THR PRO PHE LEU TYR ASP PHE TYR HIS TYR HET PCA A 25 241 ATOM 1 N VAL A 1 12.004 38.971 -16.299 1.00 0.00 N ATOM 2 CA VAL A 1 10.981 39.512 -15.363 1.00 0.00 C ATOM 3 C VAL A 1 9.579 39.562 -16.046 1.00 0.00 C ATOM 4 O VAL A 1 9.465 39.787 -17.258 1.00 0.00 O ATOM 5 CB VAL A 1 11.403 40.882 -14.724 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.610 40.757 -13.766 1.00 0.00 C ATOM 7 CG2 VAL A 1 11.651 42.034 -15.728 1.00 0.00 C ATOM 8 HA VAL A 1 10.908 38.822 -14.522 1.00 0.00 H ATOM 9 HB VAL A 1 10.518 41.158 -14.150 1.00 0.00 H ATOM 10 HG11 VAL A 1 12.358 40.076 -12.953 1.00 0.00 H ATOM 11 HG12 VAL A 1 13.469 40.369 -14.314 1.00 0.00 H ATOM 12 HG13 VAL A 1 12.851 41.738 -13.358 1.00 0.00 H ATOM 13 HG21 VAL A 1 12.452 41.752 -16.412 1.00 0.00 H ATOM 14 HG22 VAL A 1 10.739 42.224 -16.293 1.00 0.00 H ATOM 15 HG23 VAL A 1 11.937 42.934 -15.183 1.00 0.00 H ATOM 16 HN3 VAL A 1 12.061 39.581 -17.139 1.00 0.00 H ATOM 17 HN2 VAL A 1 11.735 38.008 -16.586 1.00 0.00 H ATOM 18 HN1 VAL A 1 12.929 38.947 -15.824 1.00 0.00 H ATOM 19 N ARG A 2 8.504 39.386 -15.248 1.00 0.00 N ATOM 20 CA ARG A 2 7.102 39.433 -15.759 1.00 0.00 C ATOM 21 C ARG A 2 6.581 40.893 -15.969 1.00 0.00 C ATOM 22 O ARG A 2 7.009 41.822 -15.274 1.00 0.00 O ATOM 23 CB ARG A 2 6.174 38.554 -14.868 1.00 0.00 C ATOM 24 CG ARG A 2 5.698 39.144 -13.520 1.00 0.00 C ATOM 25 CD ARG A 2 4.754 38.199 -12.753 1.00 0.00 C ATOM 26 NE ARG A 2 4.066 38.957 -11.678 1.00 0.00 N ATOM 27 CZ ARG A 2 2.733 38.996 -11.513 1.00 0.00 C ATOM 28 NH1 ARG A 2 1.894 38.123 -12.058 1.00 0.00 N ATOM 29 NH2 ARG A 2 2.231 39.961 -10.770 1.00 0.00 N ATOM 30 HA ARG A 2 7.089 39.000 -16.759 1.00 0.00 H ATOM 31 HB2 ARG A 2 5.285 38.322 -15.454 1.00 0.00 H ATOM 32 HB3 ARG A 2 6.712 37.632 -14.648 1.00 0.00 H ATOM 33 HG2 ARG A 2 6.571 39.343 -12.899 1.00 0.00 H ATOM 34 HG3 ARG A 2 5.172 40.079 -13.715 1.00 0.00 H ATOM 35 HD2 ARG A 2 5.331 37.386 -12.313 1.00 0.00 H ATOM 36 HD3 ARG A 2 4.014 37.788 -13.439 1.00 0.00 H ATOM 37 HE ARG A 2 4.654 39.493 -11.009 1.00 0.00 H ATOM 38 HH12 ARG A 2 0.871 38.210 -11.890 1.00 0.00 H ATOM 39 HH11 ARG A 2 2.260 37.352 -12.653 1.00 0.00 H ATOM 40 HH22 ARG A 2 1.204 40.022 -10.621 1.00 0.00 H ATOM 41 HH21 ARG A 2 2.862 40.662 -10.332 1.00 0.00 H ATOM 42 H ARG A 2 8.659 39.210 -14.235 1.00 0.00 H ATOM 43 N ARG A 3 5.629 41.074 -16.905 1.00 0.00 N ATOM 44 CA ARG A 3 4.981 42.394 -17.162 1.00 0.00 C ATOM 45 C ARG A 3 3.726 42.553 -16.250 1.00 0.00 C ATOM 46 O ARG A 3 2.629 42.124 -16.621 1.00 0.00 O ATOM 47 CB ARG A 3 4.605 42.530 -18.666 1.00 0.00 C ATOM 48 CG ARG A 3 5.789 42.696 -19.649 1.00 0.00 C ATOM 49 CD ARG A 3 5.379 42.788 -21.134 1.00 0.00 C ATOM 50 NE ARG A 3 4.747 44.086 -21.489 1.00 0.00 N ATOM 51 CZ ARG A 3 3.457 44.248 -21.832 1.00 0.00 C ATOM 52 NH1 ARG A 3 2.554 43.268 -21.822 1.00 0.00 N ATOM 53 NH2 ARG A 3 3.068 45.455 -22.199 1.00 0.00 N ATOM 54 HA ARG A 3 5.684 43.192 -16.922 1.00 0.00 H ATOM 55 HB2 ARG A 3 4.054 41.635 -18.955 1.00 0.00 H ATOM 56 HB3 ARG A 3 3.959 43.402 -18.771 1.00 0.00 H ATOM 57 HG2 ARG A 3 6.325 43.608 -19.386 1.00 0.00 H ATOM 58 HG3 ARG A 3 6.453 41.839 -19.531 1.00 0.00 H ATOM 59 HD2 ARG A 3 4.671 41.988 -21.348 1.00 0.00 H ATOM 60 HD3 ARG A 3 6.270 42.657 -21.748 1.00 0.00 H ATOM 61 HE ARG A 3 5.349 44.934 -21.471 1.00 0.00 H ATOM 62 HH12 ARG A 3 1.571 43.464 -22.100 1.00 0.00 H ATOM 63 HH11 ARG A 3 2.832 42.307 -21.536 1.00 0.00 H ATOM 64 HH22 ARG A 3 2.078 45.622 -22.472 1.00 0.00 H ATOM 65 HH21 ARG A 3 3.751 46.239 -22.215 1.00 0.00 H ATOM 66 H ARG A 3 5.332 40.256 -17.475 1.00 0.00 H ATOM 67 N LEU A 4 3.886 43.190 -15.068 1.00 0.00 N ATOM 68 CA LEU A 4 2.783 43.361 -14.076 1.00 0.00 C ATOM 69 C LEU A 4 1.709 44.363 -14.603 1.00 0.00 C ATOM 70 O LEU A 4 1.970 45.569 -14.691 1.00 0.00 O ATOM 71 CB LEU A 4 3.308 43.849 -12.692 1.00 0.00 C ATOM 72 CG LEU A 4 4.179 42.865 -11.856 1.00 0.00 C ATOM 73 CD1 LEU A 4 5.688 42.996 -12.144 1.00 0.00 C ATOM 74 CD2 LEU A 4 3.935 43.050 -10.344 1.00 0.00 C ATOM 75 HA LEU A 4 2.330 42.378 -13.943 1.00 0.00 H ATOM 76 HB2 LEU A 4 3.906 44.743 -12.868 1.00 0.00 H ATOM 77 HB3 LEU A 4 2.439 44.108 -12.087 1.00 0.00 H ATOM 78 HG LEU A 4 3.867 41.866 -12.162 1.00 0.00 H ATOM 79 HD21 LEU A 4 4.191 44.070 -10.058 1.00 0.00 H ATOM 80 HD22 LEU A 4 2.885 42.861 -10.121 1.00 0.00 H ATOM 81 HD23 LEU A 4 4.558 42.349 -9.788 1.00 0.00 H ATOM 82 HD11 LEU A 4 5.875 42.789 -13.198 1.00 0.00 H ATOM 83 HD12 LEU A 4 6.015 44.009 -11.908 1.00 0.00 H ATOM 84 HD13 LEU A 4 6.237 42.283 -11.529 1.00 0.00 H ATOM 85 H LEU A 4 4.823 43.580 -14.839 1.00 0.00 H ATOM 86 N MET A 5 0.527 43.840 -14.980 1.00 0.00 N ATOM 87 CA MET A 5 -0.489 44.614 -15.738 1.00 0.00 C ATOM 88 C MET A 5 -1.898 44.328 -15.152 1.00 0.00 C ATOM 89 O MET A 5 -2.359 43.183 -15.152 1.00 0.00 O ATOM 90 CB MET A 5 -0.371 44.235 -17.240 1.00 0.00 C ATOM 91 CG MET A 5 -1.025 45.255 -18.181 1.00 0.00 C ATOM 92 SD MET A 5 -0.084 46.797 -18.136 1.00 0.00 S ATOM 93 CE MET A 5 1.125 46.506 -19.441 1.00 0.00 C ATOM 94 HA MET A 5 -0.322 45.687 -15.649 1.00 0.00 H ATOM 95 HB2 MET A 5 0.686 44.158 -17.495 1.00 0.00 H ATOM 96 HB3 MET A 5 -0.851 43.268 -17.391 1.00 0.00 H ATOM 97 HG2 MET A 5 -2.049 45.443 -17.859 1.00 0.00 H ATOM 98 HG3 MET A 5 -1.031 44.861 -19.197 1.00 0.00 H ATOM 99 HE1 MET A 5 1.720 45.627 -19.194 1.00 0.00 H ATOM 100 HE2 MET A 5 0.606 46.341 -20.385 1.00 0.00 H ATOM 101 HE3 MET A 5 1.778 47.375 -19.530 1.00 0.00 H ATOM 102 H MET A 5 0.317 42.853 -14.730 1.00 0.00 H ATOM 103 N PHE A 6 -2.577 45.373 -14.642 1.00 0.00 N ATOM 104 CA PHE A 6 -3.897 45.228 -13.960 1.00 0.00 C ATOM 105 C PHE A 6 -4.732 46.540 -14.027 1.00 0.00 C ATOM 106 O PHE A 6 -5.804 46.527 -14.640 1.00 0.00 O ATOM 107 CB PHE A 6 -3.839 44.553 -12.550 1.00 0.00 C ATOM 108 CG PHE A 6 -2.767 45.015 -11.538 1.00 0.00 C ATOM 109 CD1 PHE A 6 -1.514 44.388 -11.509 1.00 0.00 C ATOM 110 CD2 PHE A 6 -3.039 46.041 -10.626 1.00 0.00 C ATOM 111 CE1 PHE A 6 -0.545 44.793 -10.595 1.00 0.00 C ATOM 112 CE2 PHE A 6 -2.067 46.447 -9.714 1.00 0.00 C ATOM 113 CZ PHE A 6 -0.821 45.824 -9.700 1.00 0.00 C ATOM 114 HA PHE A 6 -4.454 44.492 -14.541 1.00 0.00 H ATOM 115 HB2 PHE A 6 -4.810 44.711 -12.081 1.00 0.00 H ATOM 116 HB3 PHE A 6 -3.685 43.486 -12.713 1.00 0.00 H ATOM 117 HD2 PHE A 6 -4.016 46.525 -10.629 1.00 0.00 H ATOM 118 HE2 PHE A 6 -2.282 47.252 -9.011 1.00 0.00 H ATOM 119 HZ PHE A 6 -0.061 46.144 -8.987 1.00 0.00 H ATOM 120 HE1 PHE A 6 0.429 44.304 -10.580 1.00 0.00 H ATOM 121 HD1 PHE A 6 -1.297 43.579 -12.206 1.00 0.00 H ATOM 122 H PHE A 6 -2.163 46.323 -14.727 1.00 0.00 H ATOM 123 N SER A 7 -4.269 47.655 -13.422 1.00 0.00 N ATOM 124 CA SER A 7 -5.002 48.954 -13.441 1.00 0.00 C ATOM 125 C SER A 7 -4.754 49.747 -14.757 1.00 0.00 C ATOM 126 O SER A 7 -5.690 49.877 -15.552 1.00 0.00 O ATOM 127 CB SER A 7 -4.705 49.759 -12.154 1.00 0.00 C ATOM 128 OG SER A 7 -5.260 49.111 -11.014 1.00 0.00 O ATOM 129 HA SER A 7 -6.073 48.752 -13.440 1.00 0.00 H ATOM 130 HB2 SER A 7 -5.139 50.755 -12.246 1.00 0.00 H ATOM 131 HB3 SER A 7 -3.626 49.845 -12.027 1.00 0.00 H ATOM 132 HG SER A 7 -5.058 49.642 -10.203 1.00 0.00 H ATOM 133 H SER A 7 -3.360 47.606 -12.920 1.00 0.00 H ATOM 134 N TYR A 8 -3.521 50.243 -15.007 1.00 0.00 N ATOM 135 CA TYR A 8 -3.171 50.942 -16.273 1.00 0.00 C ATOM 136 C TYR A 8 -2.644 49.888 -17.290 1.00 0.00 C ATOM 137 O TYR A 8 -1.483 49.471 -17.213 1.00 0.00 O ATOM 138 CB TYR A 8 -2.153 52.078 -15.958 1.00 0.00 C ATOM 139 CG TYR A 8 -1.871 53.040 -17.128 1.00 0.00 C ATOM 140 CD1 TYR A 8 -2.718 54.128 -17.364 1.00 0.00 C ATOM 141 CD2 TYR A 8 -0.770 52.833 -17.968 1.00 0.00 C ATOM 142 CE1 TYR A 8 -2.472 54.993 -18.428 1.00 0.00 C ATOM 143 CE2 TYR A 8 -0.526 53.699 -19.032 1.00 0.00 C ATOM 144 CZ TYR A 8 -1.377 54.777 -19.262 1.00 0.00 C ATOM 145 OH TYR A 8 -1.138 55.626 -20.312 1.00 0.00 O ATOM 146 HA TYR A 8 -4.037 51.420 -16.730 1.00 0.00 H ATOM 147 HB3 TYR A 8 -1.210 51.616 -15.664 1.00 0.00 H ATOM 148 HB2 TYR A 8 -2.545 52.663 -15.126 1.00 0.00 H ATOM 149 HD2 TYR A 8 -0.101 51.991 -17.789 1.00 0.00 H ATOM 150 HE2 TYR A 8 0.331 53.533 -19.684 1.00 0.00 H ATOM 151 HE1 TYR A 8 -3.136 55.838 -18.608 1.00 0.00 H ATOM 152 HD1 TYR A 8 -3.575 54.300 -16.712 1.00 0.00 H ATOM 153 HH TYR A 8 -1.833 56.331 -20.330 1.00 0.00 H ATOM 154 H TYR A 8 -2.784 50.131 -14.282 1.00 0.00 H ATOM 155 N ILE A 9 -3.514 49.460 -18.227 1.00 0.00 N ATOM 156 CA ILE A 9 -3.209 48.338 -19.163 1.00 0.00 C ATOM 157 C ILE A 9 -2.564 48.955 -20.448 1.00 0.00 C ATOM 158 O ILE A 9 -3.269 49.327 -21.393 1.00 0.00 O ATOM 159 CB ILE A 9 -4.475 47.436 -19.418 1.00 0.00 C ATOM 160 CG1 ILE A 9 -5.097 46.826 -18.119 1.00 0.00 C ATOM 161 CG2 ILE A 9 -4.173 46.275 -20.404 1.00 0.00 C ATOM 162 CD1 ILE A 9 -6.572 46.412 -18.241 1.00 0.00 C ATOM 163 HA ILE A 9 -2.488 47.644 -18.732 1.00 0.00 H ATOM 164 HB ILE A 9 -5.203 48.121 -19.852 1.00 0.00 H ATOM 165 HG12 ILE A 9 -4.518 45.943 -17.849 1.00 0.00 H ATOM 166 HG13 ILE A 9 -5.018 47.568 -17.325 1.00 0.00 H ATOM 167 HD11 ILE A 9 -7.173 47.285 -18.497 1.00 0.00 H ATOM 168 HD12 ILE A 9 -6.673 45.658 -19.022 1.00 0.00 H ATOM 169 HD13 ILE A 9 -6.912 46.001 -17.291 1.00 0.00 H ATOM 170 HG21 ILE A 9 -3.850 46.687 -21.360 1.00 0.00 H ATOM 171 HG22 ILE A 9 -3.384 45.646 -19.992 1.00 0.00 H ATOM 172 HG23 ILE A 9 -5.075 45.680 -20.550 1.00 0.00 H ATOM 173 H ILE A 9 -4.438 49.932 -18.301 1.00 0.00 H ATOM 174 N SER A 10 -1.217 49.040 -20.463 1.00 0.00 N ATOM 175 CA SER A 10 -0.441 49.602 -21.602 1.00 0.00 C ATOM 176 C SER A 10 -0.067 48.495 -22.639 1.00 0.00 C ATOM 177 O SER A 10 1.068 48.009 -22.681 1.00 0.00 O ATOM 178 CB SER A 10 0.779 50.339 -20.997 1.00 0.00 C ATOM 179 OG SER A 10 1.583 50.924 -22.014 1.00 0.00 O ATOM 180 HA SER A 10 -1.032 50.315 -22.177 1.00 0.00 H ATOM 181 HB2 SER A 10 1.381 49.627 -20.433 1.00 0.00 H ATOM 182 HB3 SER A 10 0.425 51.123 -20.328 1.00 0.00 H ATOM 183 HG SER A 10 1.911 50.215 -22.622 1.00 0.00 H ATOM 184 H SER A 10 -0.693 48.694 -19.634 1.00 0.00 H ATOM 185 N ASP A 11 -1.052 48.120 -23.477 1.00 0.00 N ATOM 186 CA ASP A 11 -0.915 47.039 -24.495 1.00 0.00 C ATOM 187 C ASP A 11 -1.605 47.468 -25.827 1.00 0.00 C ATOM 188 O ASP A 11 -2.599 48.204 -25.827 1.00 0.00 O ATOM 189 CB ASP A 11 -1.565 45.727 -23.978 1.00 0.00 C ATOM 190 CG ASP A 11 -0.864 45.012 -22.826 1.00 0.00 C ATOM 191 OD1 ASP A 11 0.324 44.687 -22.983 1.00 0.00 O ATOM 192 OD2 ASP A 11 -1.495 44.753 -21.779 1.00 0.00 O ATOM 193 HA ASP A 11 0.146 46.866 -24.675 1.00 0.00 H ATOM 194 HB2 ASP A 11 -2.576 45.968 -23.649 1.00 0.00 H ATOM 195 HB3 ASP A 11 -1.613 45.032 -24.816 1.00 0.00 H ATOM 196 H ASP A 11 -1.964 48.615 -23.410 1.00 0.00 H ATOM 197 N GLU A 12 -1.084 46.967 -26.968 1.00 0.00 N ATOM 198 CA GLU A 12 -1.538 47.375 -28.331 1.00 0.00 C ATOM 199 C GLU A 12 -2.907 46.718 -28.714 1.00 0.00 C ATOM 200 O GLU A 12 -3.948 47.292 -28.381 1.00 0.00 O ATOM 201 CB GLU A 12 -0.322 47.193 -29.294 1.00 0.00 C ATOM 202 CG GLU A 12 -0.462 47.703 -30.752 1.00 0.00 C ATOM 203 CD GLU A 12 -1.046 46.714 -31.767 1.00 0.00 C ATOM 204 OE1 GLU A 12 -0.652 45.528 -31.752 1.00 0.00 O ATOM 205 OE2 GLU A 12 -1.894 47.120 -32.593 1.00 0.00 O ATOM 206 HA GLU A 12 -1.809 48.429 -28.398 1.00 0.00 H ATOM 207 HB2 GLU A 12 0.525 47.715 -28.848 1.00 0.00 H ATOM 208 HB3 GLU A 12 -0.105 46.126 -29.344 1.00 0.00 H ATOM 209 HG2 GLU A 12 -1.107 48.582 -30.736 1.00 0.00 H ATOM 210 HG3 GLU A 12 0.530 47.989 -31.100 1.00 0.00 H ATOM 211 H GLU A 12 -0.326 46.259 -26.893 1.00 0.00 H ATOM 212 N GLN A 13 -2.923 45.556 -29.395 1.00 0.00 N ATOM 213 CA GLN A 13 -4.169 44.915 -29.910 1.00 0.00 C ATOM 214 C GLN A 13 -4.843 43.963 -28.881 1.00 0.00 C ATOM 215 O GLN A 13 -4.188 43.421 -27.987 1.00 0.00 O ATOM 216 CB GLN A 13 -3.868 44.191 -31.255 1.00 0.00 C ATOM 217 CG GLN A 13 -2.898 42.982 -31.200 1.00 0.00 C ATOM 218 CD GLN A 13 -2.499 42.437 -32.581 1.00 0.00 C ATOM 219 OE1 GLN A 13 -3.031 41.441 -33.065 1.00 0.00 O ATOM 220 NE2 GLN A 13 -1.546 43.066 -33.247 1.00 0.00 N ATOM 221 HA GLN A 13 -4.897 45.708 -30.084 1.00 0.00 H ATOM 222 HB2 GLN A 13 -4.816 43.834 -31.657 1.00 0.00 H ATOM 223 HB3 GLN A 13 -3.440 44.926 -31.936 1.00 0.00 H ATOM 224 HG2 GLN A 13 -1.992 43.292 -30.679 1.00 0.00 H ATOM 225 HG3 GLN A 13 -3.381 42.180 -30.641 1.00 0.00 H ATOM 226 HE22 GLN A 13 -1.095 43.909 -32.838 1.00 0.00 H ATOM 227 HE21 GLN A 13 -1.247 42.718 -34.180 1.00 0.00 H ATOM 228 H GLN A 13 -2.016 45.078 -29.572 1.00 0.00 H ATOM 229 N TRP A 14 -6.151 43.723 -29.074 1.00 0.00 N ATOM 230 CA TRP A 14 -6.946 42.761 -28.254 1.00 0.00 C ATOM 231 C TRP A 14 -6.722 41.224 -28.470 1.00 0.00 C ATOM 232 O TRP A 14 -7.241 40.443 -27.666 1.00 0.00 O ATOM 233 CB TRP A 14 -8.456 43.118 -28.385 1.00 0.00 C ATOM 234 CG TRP A 14 -9.117 42.953 -29.770 1.00 0.00 C ATOM 235 CD1 TRP A 14 -9.262 43.978 -30.728 1.00 0.00 C ATOM 236 CD2 TRP A 14 -9.660 41.818 -30.357 1.00 0.00 C ATOM 237 NE1 TRP A 14 -9.871 43.511 -31.907 1.00 0.00 N ATOM 238 CE2 TRP A 14 -10.107 42.169 -31.656 1.00 0.00 C ATOM 239 CE3 TRP A 14 -9.819 40.489 -29.881 1.00 0.00 C ATOM 240 CZ2 TRP A 14 -10.705 41.193 -32.489 1.00 0.00 C ATOM 241 CZ3 TRP A 14 -10.411 39.545 -30.719 1.00 0.00 C ATOM 242 CH2 TRP A 14 -10.847 39.891 -32.004 1.00 0.00 C ATOM 243 HA TRP A 14 -6.560 42.901 -27.244 1.00 0.00 H ATOM 244 HB2 TRP A 14 -9.002 42.484 -27.686 1.00 0.00 H ATOM 245 HB3 TRP A 14 -8.570 44.162 -28.092 1.00 0.00 H ATOM 246 HE1 TRP A 14 -10.093 44.049 -32.769 1.00 0.00 H ATOM 247 HD1 TRP A 14 -8.941 45.008 -30.573 1.00 0.00 H ATOM 248 HZ2 TRP A 14 -11.048 41.453 -33.490 1.00 0.00 H ATOM 249 HH2 TRP A 14 -11.305 39.131 -32.637 1.00 0.00 H ATOM 250 HZ3 TRP A 14 -10.537 38.521 -30.368 1.00 0.00 H ATOM 251 HE3 TRP A 14 -9.485 40.213 -28.881 1.00 0.00 H ATOM 252 H TRP A 14 -6.637 44.236 -29.837 1.00 0.00 H ATOM 253 N THR A 15 -6.022 40.781 -29.536 1.00 0.00 N ATOM 254 CA THR A 15 -6.067 39.370 -30.022 1.00 0.00 C ATOM 255 C THR A 15 -5.545 38.303 -28.994 1.00 0.00 C ATOM 256 O THR A 15 -4.528 38.579 -28.348 1.00 0.00 O ATOM 257 CB THR A 15 -5.304 39.209 -31.371 1.00 0.00 C ATOM 258 OG1 THR A 15 -3.938 39.585 -31.222 1.00 0.00 O ATOM 259 CG2 THR A 15 -5.917 39.977 -32.558 1.00 0.00 C ATOM 260 HA THR A 15 -7.129 39.168 -30.164 1.00 0.00 H ATOM 261 HB THR A 15 -5.391 38.150 -31.616 1.00 0.00 H ATOM 262 HG1 THR A 15 -3.471 39.476 -32.088 1.00 0.00 H ATOM 263 HG23 THR A 15 -6.962 39.691 -32.674 1.00 0.00 H ATOM 264 HG21 THR A 15 -5.851 41.048 -32.369 1.00 0.00 H ATOM 265 HG22 THR A 15 -5.369 39.733 -33.468 1.00 0.00 H ATOM 266 H THR A 15 -5.420 41.458 -30.046 1.00 0.00 H ATOM 267 N PRO A 16 -6.168 37.093 -28.834 1.00 0.00 N ATOM 268 CA PRO A 16 -5.703 36.062 -27.868 1.00 0.00 C ATOM 269 C PRO A 16 -4.471 35.249 -28.378 1.00 0.00 C ATOM 270 O PRO A 16 -4.605 34.162 -28.951 1.00 0.00 O ATOM 271 CB PRO A 16 -6.981 35.223 -27.660 1.00 0.00 C ATOM 272 CG PRO A 16 -7.753 35.327 -28.975 1.00 0.00 C ATOM 273 CD PRO A 16 -7.469 36.752 -29.447 1.00 0.00 C ATOM 274 HA PRO A 16 -5.313 36.473 -26.937 1.00 0.00 H ATOM 275 HD3 PRO A 16 -7.405 36.792 -30.534 1.00 0.00 H ATOM 276 HD2 PRO A 16 -8.247 37.434 -29.104 1.00 0.00 H ATOM 277 HG3 PRO A 16 -8.820 35.176 -28.813 1.00 0.00 H ATOM 278 HG2 PRO A 16 -7.390 34.597 -29.699 1.00 0.00 H ATOM 279 HB2 PRO A 16 -6.726 34.185 -27.448 1.00 0.00 H ATOM 280 HB3 PRO A 16 -7.572 35.625 -26.837 1.00 0.00 H ATOM 281 N PHE A 17 -3.268 35.802 -28.139 1.00 0.00 N ATOM 282 CA PHE A 17 -1.973 35.209 -28.591 1.00 0.00 C ATOM 283 C PHE A 17 -1.641 33.796 -28.007 1.00 0.00 C ATOM 284 O PHE A 17 -1.255 32.904 -28.767 1.00 0.00 O ATOM 285 CB PHE A 17 -0.794 36.188 -28.301 1.00 0.00 C ATOM 286 CG PHE A 17 -0.856 37.595 -28.933 1.00 0.00 C ATOM 287 CD1 PHE A 17 -0.650 37.765 -30.306 1.00 0.00 C ATOM 288 CD2 PHE A 17 -1.067 38.721 -28.127 1.00 0.00 C ATOM 289 CE1 PHE A 17 -0.641 39.042 -30.862 1.00 0.00 C ATOM 290 CE2 PHE A 17 -1.062 39.997 -28.686 1.00 0.00 C ATOM 291 CZ PHE A 17 -0.837 40.156 -30.050 1.00 0.00 C ATOM 292 HA PHE A 17 -2.099 35.058 -29.663 1.00 0.00 H ATOM 293 HB2 PHE A 17 -0.738 36.319 -27.220 1.00 0.00 H ATOM 294 HB3 PHE A 17 0.120 35.712 -28.656 1.00 0.00 H ATOM 295 HD2 PHE A 17 -1.236 38.598 -27.057 1.00 0.00 H ATOM 296 HE2 PHE A 17 -1.234 40.870 -28.056 1.00 0.00 H ATOM 297 HZ PHE A 17 -0.814 41.156 -30.484 1.00 0.00 H ATOM 298 HE1 PHE A 17 -0.481 39.169 -31.933 1.00 0.00 H ATOM 299 HD1 PHE A 17 -0.496 36.894 -30.944 1.00 0.00 H ATOM 300 H PHE A 17 -3.238 36.696 -27.608 1.00 0.00 H ATOM 301 N LEU A 18 -1.779 33.618 -26.679 1.00 0.00 N ATOM 302 CA LEU A 18 -1.540 32.329 -25.977 1.00 0.00 C ATOM 303 C LEU A 18 -2.739 32.051 -25.022 1.00 0.00 C ATOM 304 O LEU A 18 -3.372 32.975 -24.492 1.00 0.00 O ATOM 305 CB LEU A 18 -0.203 32.381 -25.179 1.00 0.00 C ATOM 306 CG LEU A 18 1.126 32.461 -25.983 1.00 0.00 C ATOM 307 CD1 LEU A 18 2.315 32.704 -25.032 1.00 0.00 C ATOM 308 CD2 LEU A 18 1.391 31.206 -26.840 1.00 0.00 C ATOM 309 HA LEU A 18 -1.459 31.523 -26.706 1.00 0.00 H ATOM 310 HB2 LEU A 18 -0.245 33.258 -24.533 1.00 0.00 H ATOM 311 HB3 LEU A 18 -0.157 31.482 -24.565 1.00 0.00 H ATOM 312 HG LEU A 18 1.021 33.301 -26.670 1.00 0.00 H ATOM 313 HD21 LEU A 18 1.448 30.331 -26.193 1.00 0.00 H ATOM 314 HD22 LEU A 18 0.579 31.078 -27.555 1.00 0.00 H ATOM 315 HD23 LEU A 18 2.333 31.325 -27.375 1.00 0.00 H ATOM 316 HD11 LEU A 18 2.165 33.642 -24.498 1.00 0.00 H ATOM 317 HD12 LEU A 18 2.380 31.884 -24.317 1.00 0.00 H ATOM 318 HD13 LEU A 18 3.237 32.757 -25.611 1.00 0.00 H ATOM 319 H LEU A 18 -2.072 34.436 -26.107 1.00 0.00 H ATOM 320 N TYR A 19 -3.033 30.755 -24.783 1.00 0.00 N ATOM 321 CA TYR A 19 -4.191 30.331 -23.943 1.00 0.00 C ATOM 322 C TYR A 19 -3.796 30.228 -22.431 1.00 0.00 C ATOM 323 O TYR A 19 -3.749 29.137 -21.853 1.00 0.00 O ATOM 324 CB TYR A 19 -4.771 29.021 -24.563 1.00 0.00 C ATOM 325 CG TYR A 19 -6.211 28.673 -24.137 1.00 0.00 C ATOM 326 CD1 TYR A 19 -7.296 29.193 -24.852 1.00 0.00 C ATOM 327 CD2 TYR A 19 -6.452 27.819 -23.054 1.00 0.00 C ATOM 328 CE1 TYR A 19 -8.600 28.867 -24.487 1.00 0.00 C ATOM 329 CE2 TYR A 19 -7.757 27.503 -22.684 1.00 0.00 C ATOM 330 CZ TYR A 19 -8.830 28.025 -23.402 1.00 0.00 C ATOM 331 OH TYR A 19 -10.115 27.718 -23.035 1.00 0.00 O ATOM 332 HA TYR A 19 -4.983 31.080 -23.949 1.00 0.00 H ATOM 333 HB3 TYR A 19 -4.124 28.194 -24.271 1.00 0.00 H ATOM 334 HB2 TYR A 19 -4.756 29.126 -25.648 1.00 0.00 H ATOM 335 HD2 TYR A 19 -5.614 27.399 -22.498 1.00 0.00 H ATOM 336 HE2 TYR A 19 -7.938 26.847 -21.833 1.00 0.00 H ATOM 337 HE1 TYR A 19 -9.441 29.271 -25.051 1.00 0.00 H ATOM 338 HD1 TYR A 19 -7.120 29.856 -25.699 1.00 0.00 H ATOM 339 HH TYR A 19 -10.749 28.169 -23.647 1.00 0.00 H ATOM 340 H TYR A 19 -2.427 30.021 -25.202 1.00 0.00 H ATOM 341 N ASP A 20 -3.534 31.390 -21.796 1.00 0.00 N ATOM 342 CA ASP A 20 -3.115 31.478 -20.370 1.00 0.00 C ATOM 343 C ASP A 20 -4.349 31.886 -19.507 1.00 0.00 C ATOM 344 O ASP A 20 -5.133 31.000 -19.152 1.00 0.00 O ATOM 345 CB ASP A 20 -1.856 32.386 -20.234 1.00 0.00 C ATOM 346 CG ASP A 20 -0.577 31.854 -20.896 1.00 0.00 C ATOM 347 OD1 ASP A 20 0.059 30.933 -20.339 1.00 0.00 O ATOM 348 OD2 ASP A 20 -0.208 32.357 -21.979 1.00 0.00 O ATOM 349 HA ASP A 20 -2.790 30.513 -19.980 1.00 0.00 H ATOM 350 HB2 ASP A 20 -2.089 33.352 -20.683 1.00 0.00 H ATOM 351 HB3 ASP A 20 -1.653 32.520 -19.172 1.00 0.00 H ATOM 352 H ASP A 20 -3.630 32.275 -22.334 1.00 0.00 H ATOM 353 N PHE A 21 -4.538 33.187 -19.190 1.00 0.00 N ATOM 354 CA PHE A 21 -5.661 33.680 -18.344 1.00 0.00 C ATOM 355 C PHE A 21 -6.620 34.573 -19.188 1.00 0.00 C ATOM 356 O PHE A 21 -7.746 34.139 -19.447 1.00 0.00 O ATOM 357 CB PHE A 21 -5.081 34.325 -17.050 1.00 0.00 C ATOM 358 CG PHE A 21 -6.118 34.693 -15.973 1.00 0.00 C ATOM 359 CD1 PHE A 21 -6.674 33.704 -15.152 1.00 0.00 C ATOM 360 CD2 PHE A 21 -6.503 36.025 -15.793 1.00 0.00 C ATOM 361 CE1 PHE A 21 -7.605 34.045 -14.173 1.00 0.00 C ATOM 362 CE2 PHE A 21 -7.432 36.365 -14.813 1.00 0.00 C ATOM 363 CZ PHE A 21 -7.983 35.374 -14.004 1.00 0.00 C ATOM 364 HA PHE A 21 -6.296 32.865 -17.998 1.00 0.00 H ATOM 365 HB2 PHE A 21 -4.375 33.621 -16.610 1.00 0.00 H ATOM 366 HB3 PHE A 21 -4.554 35.236 -17.335 1.00 0.00 H ATOM 367 HD2 PHE A 21 -6.073 36.803 -16.424 1.00 0.00 H ATOM 368 HE2 PHE A 21 -7.728 37.406 -14.679 1.00 0.00 H ATOM 369 HZ PHE A 21 -8.711 35.640 -13.238 1.00 0.00 H ATOM 370 HE1 PHE A 21 -8.037 33.271 -13.539 1.00 0.00 H ATOM 371 HD1 PHE A 21 -6.377 32.663 -15.279 1.00 0.00 H ATOM 372 H PHE A 21 -3.860 33.884 -19.558 1.00 0.00 H ATOM 373 N TYR A 22 -6.199 35.785 -19.619 1.00 0.00 N ATOM 374 CA TYR A 22 -7.059 36.698 -20.427 1.00 0.00 C ATOM 375 C TYR A 22 -6.976 36.318 -21.935 1.00 0.00 C ATOM 376 O TYR A 22 -6.051 36.717 -22.644 1.00 0.00 O ATOM 377 CB TYR A 22 -6.670 38.187 -20.190 1.00 0.00 C ATOM 378 CG TYR A 22 -6.981 38.770 -18.799 1.00 0.00 C ATOM 379 CD1 TYR A 22 -8.302 38.981 -18.394 1.00 0.00 C ATOM 380 CD2 TYR A 22 -5.938 39.128 -17.940 1.00 0.00 C ATOM 381 CE1 TYR A 22 -8.578 39.543 -17.149 1.00 0.00 C ATOM 382 CE2 TYR A 22 -6.212 39.684 -16.692 1.00 0.00 C ATOM 383 CZ TYR A 22 -7.530 39.898 -16.300 1.00 0.00 C ATOM 384 OH TYR A 22 -7.801 40.461 -15.081 1.00 0.00 O ATOM 385 HA TYR A 22 -8.093 36.580 -20.104 1.00 0.00 H ATOM 386 HB3 TYR A 22 -7.202 38.789 -20.927 1.00 0.00 H ATOM 387 HB2 TYR A 22 -5.596 38.278 -20.354 1.00 0.00 H ATOM 388 HD2 TYR A 22 -4.904 38.971 -18.248 1.00 0.00 H ATOM 389 HE2 TYR A 22 -5.394 39.951 -16.023 1.00 0.00 H ATOM 390 HE1 TYR A 22 -9.611 39.705 -16.839 1.00 0.00 H ATOM 391 HD1 TYR A 22 -9.122 38.704 -19.057 1.00 0.00 H ATOM 392 HH TYR A 22 -8.781 40.540 -14.966 1.00 0.00 H ATOM 393 H TYR A 22 -5.236 36.093 -19.377 1.00 0.00 H ATOM 394 N HIS A 23 -7.954 35.527 -22.407 1.00 0.00 N ATOM 395 CA HIS A 23 -7.992 35.021 -23.808 1.00 0.00 C ATOM 396 C HIS A 23 -9.438 35.192 -24.353 1.00 0.00 C ATOM 397 O HIS A 23 -10.314 34.357 -24.112 1.00 0.00 O ATOM 398 CB HIS A 23 -7.411 33.578 -23.940 1.00 0.00 C ATOM 399 CG HIS A 23 -7.881 32.495 -22.952 1.00 0.00 C ATOM 400 ND1 HIS A 23 -9.159 31.961 -22.883 1.00 0.00 N ATOM 401 CD2 HIS A 23 -7.098 31.978 -21.907 1.00 0.00 C ATOM 402 CE1 HIS A 23 -9.038 31.182 -21.765 1.00 0.00 C ATOM 403 NE2 HIS A 23 -7.832 31.103 -21.127 1.00 0.00 N ATOM 404 HA HIS A 23 -7.328 35.613 -24.438 1.00 0.00 H ATOM 405 HB2 HIS A 23 -7.654 33.225 -24.942 1.00 0.00 H ATOM 406 HB3 HIS A 23 -6.329 33.658 -23.837 1.00 0.00 H ATOM 407 HD2 HIS A 23 -6.052 32.232 -21.734 1.00 0.00 H ATOM 408 HE1 HIS A 23 -9.897 30.628 -21.386 1.00 0.00 H ATOM 409 H HIS A 23 -8.723 35.254 -21.762 1.00 0.00 H ATOM 410 N TYR A 24 -9.680 36.299 -25.079 1.00 0.00 N ATOM 411 CA TYR A 24 -11.024 36.646 -25.605 1.00 0.00 C ATOM 412 C TYR A 24 -10.907 36.744 -27.142 1.00 0.00 C ATOM 413 O TYR A 24 -10.418 37.772 -27.666 1.00 0.00 O ATOM 414 CB TYR A 24 -11.520 37.949 -24.916 1.00 0.00 C ATOM 415 CG TYR A 24 -13.043 38.185 -24.897 1.00 0.00 C ATOM 416 CD1 TYR A 24 -13.748 38.427 -26.083 1.00 0.00 C ATOM 417 CD2 TYR A 24 -13.724 38.240 -23.675 1.00 0.00 C ATOM 418 CE1 TYR A 24 -15.112 38.705 -26.046 1.00 0.00 C ATOM 419 CE2 TYR A 24 -15.087 38.523 -23.640 1.00 0.00 C ATOM 420 CZ TYR A 24 -15.779 38.751 -24.826 1.00 0.00 C ATOM 421 OH TYR A 24 -17.122 39.010 -24.802 1.00 0.00 O ATOM 422 HA TYR A 24 -11.775 35.889 -25.381 1.00 0.00 H ATOM 423 OXT TYR A 24 -11.307 35.781 -27.833 1.00 0.00 O ATOM 424 HB3 TYR A 24 -11.061 38.792 -25.433 1.00 0.00 H ATOM 425 HB2 TYR A 24 -11.176 37.928 -23.882 1.00 0.00 H ATOM 426 HD2 TYR A 24 -13.184 38.060 -22.745 1.00 0.00 H ATOM 427 HE2 TYR A 24 -15.611 38.566 -22.685 1.00 0.00 H ATOM 428 HE1 TYR A 24 -15.657 38.886 -26.972 1.00 0.00 H ATOM 429 HD1 TYR A 24 -13.226 38.398 -27.040 1.00 0.00 H ATOM 430 HH TYR A 24 -17.447 39.146 -25.727 1.00 0.00 H ATOM 431 H TYR A 24 -8.888 36.942 -25.281 1.00 0.00 H TER 432 TYR A 24 HETATM 433 N PCA A 1 -28.134 42.814 -21.139 1.00 -0.27 N HETATM 434 CA PCA A 1 -28.120 43.209 -19.723 1.00 0.13 C HETATM 435 CB PCA A 1 -28.589 41.901 -19.045 1.00 0.00 C HETATM 436 CG PCA A 1 -29.373 41.140 -20.120 1.00 0.04 C HETATM 437 CD PCA A 1 -28.780 41.695 -21.399 1.00 0.18 C HETATM 438 OE PCA A 1 -28.847 41.159 -22.503 1.00 -0.40 O HETATM 439 H PCA A 1 -30.451 41.282 -20.048 1.00 0.05 H HETATM 440 H PCA A 1 -29.279 40.057 -20.036 1.00 0.05 H HETATM 441 H PCA A 1 -29.206 42.104 -18.170 1.00 0.03 H HETATM 442 H PCA A 1 -27.745 41.317 -18.678 1.00 0.03 H HETATM 443 C PCA A 1 -26.757 43.794 -19.254 1.00 0.20 C HETATM 444 O PCA A 1 -25.870 44.077 -20.069 1.00 -0.39 O HETATM 445 N PCA A 1 -26.605 44.007 -17.929 1.00 -0.26 N HETATM 446 CA PCA A 1 -25.390 44.646 -17.346 1.00 0.13 C HETATM 447 C PCA A 1 -24.278 43.574 -17.117 1.00 0.20 C HETATM 448 O PCA A 1 -24.163 42.981 -16.040 1.00 -0.39 O HETATM 449 N PCA A 1 -23.467 43.354 -18.166 1.00 -0.26 N HETATM 450 CA PCA A 1 -22.320 42.406 -18.156 1.00 0.14 C HETATM 451 C PCA A 1 -21.132 43.084 -18.895 1.00 0.21 C HETATM 452 O PCA A 1 -21.286 43.587 -20.015 1.00 -0.39 O HETATM 453 N PCA A 1 -19.942 43.095 -18.258 1.00 -0.26 N HETATM 454 CA PCA A 1 -18.736 43.788 -18.799 1.00 0.13 C HETATM 455 C PCA A 1 -17.920 42.862 -19.758 1.00 0.20 C HETATM 456 O PCA A 1 -16.829 42.386 -19.427 1.00 -0.39 O HETATM 457 N PCA A 1 -18.474 42.640 -20.966 1.00 -0.26 N HETATM 458 CA PCA A 1 -17.878 41.758 -22.004 1.00 0.15 C HETATM 459 C PCA A 1 -17.085 42.628 -23.016 1.00 0.21 C HETATM 460 O PCA A 1 -17.653 43.172 -23.970 1.00 -0.39 O HETATM 461 N PCA A 1 -15.765 42.746 -22.779 1.00 -0.26 N HETATM 462 CA PCA A 1 -14.837 43.525 -23.646 1.00 0.13 C HETATM 463 C PCA A 1 -13.660 42.604 -24.124 1.00 0.21 C HETATM 464 O PCA A 1 -13.192 41.784 -23.323 1.00 -0.39 O HETATM 465 N PCA A 1 -13.114 42.711 -25.374 1.00 -0.25 N HETATM 466 CA PCA A 1 -12.023 41.823 -25.856 1.00 0.13 C HETATM 467 C PCA A 1 -10.623 42.146 -25.241 1.00 0.20 C HETATM 468 O PCA A 1 -10.125 43.271 -25.358 1.00 -0.39 O HETATM 469 N PCA A 1 -10.030 41.142 -24.567 1.00 -0.26 N HETATM 470 CA PCA A 1 -8.797 41.306 -23.747 1.00 0.13 C HETATM 471 C PCA A 1 -7.697 40.313 -24.228 1.00 0.20 C HETATM 472 O PCA A 1 -7.896 39.093 -24.249 1.00 -0.39 O HETATM 473 N PCA A 1 -6.509 40.861 -24.547 1.00 -0.26 N HETATM 474 CA PCA A 1 -5.272 40.070 -24.828 1.00 0.13 C HETATM 475 C PCA A 1 -4.623 39.424 -23.543 1.00 0.21 C HETATM 476 O PCA A 1 -4.972 39.862 -22.442 1.00 -0.39 O HETATM 477 N PCA A 1 -3.667 38.442 -23.607 1.00 -0.25 N HETATM 478 CA PCA A 1 -3.041 37.828 -22.397 1.00 0.13 C HETATM 479 C PCA A 1 -2.012 38.739 -21.653 1.00 0.20 C HETATM 480 O PCA A 1 -0.797 38.641 -21.854 1.00 -0.39 O HETATM 481 N PCA A 1 -2.539 39.603 -20.766 1.00 -0.26 N HETATM 482 CA PCA A 1 -1.734 40.530 -19.928 1.00 0.14 C HETATM 483 C PCA A 1 -1.603 39.949 -18.485 1.00 0.21 C HETATM 484 O PCA A 1 -2.613 39.662 -17.834 1.00 -0.39 O HETATM 485 N PCA A 1 -0.365 39.749 -17.988 1.00 -0.26 N HETATM 486 CA PCA A 1 -0.117 38.986 -16.725 1.00 0.13 C HETATM 487 C PCA A 1 -0.287 39.892 -15.459 1.00 0.20 C HETATM 488 O PCA A 1 0.539 40.764 -15.182 1.00 -0.39 O HETATM 489 N PCA A 1 -1.370 39.647 -14.697 1.00 -0.27 N HETATM 490 CA PCA A 1 -1.734 40.429 -13.485 1.00 0.09 C HETATM 491 C PCA A 1 -0.997 40.009 -12.202 1.00 0.06 C HETATM 492 O PCA A 1 -0.494 40.905 -11.489 1.00 -0.57 O HETATM 493 OXT PCA A 1 -0.958 38.800 -11.875 1.00 -0.57 O HETATM 494 CB PCA A 1 -3.273 40.433 -13.259 1.00 -0.02 C HETATM 495 CG PCA A 1 -4.004 39.143 -12.765 1.00 -0.04 C HETATM 496 CD1 PCA A 1 -5.467 39.468 -12.417 1.00 -0.06 C HETATM 497 H PCA A 1 -5.493 40.220 -11.628 1.00 0.02 H HETATM 498 H PCA A 1 -5.973 39.851 -13.303 1.00 0.02 H HETATM 499 H PCA A 1 -5.967 38.562 -12.074 1.00 0.02 H HETATM 500 CD2 PCA A 1 -3.949 37.954 -13.747 1.00 -0.06 C HETATM 501 H PCA A 1 -4.417 38.240 -14.689 1.00 0.02 H HETATM 502 H PCA A 1 -2.909 37.679 -13.925 1.00 0.02 H HETATM 503 H PCA A 1 -4.482 37.105 -13.318 1.00 0.02 H HETATM 504 H PCA A 1 -3.458 38.818 -11.879 1.00 0.03 H HETATM 505 H PCA A 1 -3.690 40.616 -14.249 1.00 0.03 H HETATM 506 H PCA A 1 -3.425 41.153 -12.455 1.00 0.03 H HETATM 507 H PCA A 1 -1.396 41.444 -13.695 1.00 0.07 H HETATM 508 H PCA A 1 -1.980 38.876 -14.968 1.00 0.19 H HETATM 509 CB PCA A 1 1.220 38.163 -16.807 1.00 -0.00 C HETATM 510 CG1 PCA A 1 1.324 37.126 -15.650 1.00 -0.05 C HETATM 511 CD1 PCA A 1 2.393 36.034 -15.811 1.00 -0.06 C HETATM 512 H PCA A 1 2.189 35.458 -16.714 1.00 0.02 H HETATM 513 H PCA A 1 3.376 36.498 -15.889 1.00 0.02 H HETATM 514 H PCA A 1 2.369 35.373 -14.944 1.00 0.02 H HETATM 515 H PCA A 1 0.364 36.610 -15.617 1.00 0.03 H HETATM 516 H PCA A 1 1.598 37.691 -14.759 1.00 0.03 H HETATM 517 CG2 PCA A 1 2.512 39.012 -16.918 1.00 -0.06 C HETATM 518 H PCA A 1 2.467 39.623 -17.820 1.00 0.02 H HETATM 519 H PCA A 1 2.597 39.657 -16.044 1.00 0.02 H HETATM 520 H PCA A 1 3.377 38.350 -16.968 1.00 0.02 H HETATM 521 H PCA A 1 1.155 37.631 -17.756 1.00 0.03 H HETATM 522 H PCA A 1 -0.891 38.227 -16.607 1.00 0.08 H HETATM 523 H PCA A 1 0.434 40.133 -18.493 1.00 0.19 H HETATM 524 CB PCA A 1 -2.327 41.969 -20.027 1.00 0.02 C HETATM 525 CG PCA A 1 -3.706 42.276 -19.395 1.00 -0.05 C HETATM 526 CD1 PCA A 1 -3.778 42.542 -18.025 1.00 -0.07 C HETATM 527 CE1 PCA A 1 -4.999 42.820 -17.421 1.00 -0.04 C HETATM 528 CZ PCA A 1 -6.156 42.832 -18.182 1.00 0.08 C HETATM 529 CE2 PCA A 1 -6.104 42.588 -19.555 1.00 -0.04 C HETATM 530 CD2 PCA A 1 -4.875 42.314 -20.159 1.00 -0.07 C HETATM 531 H PCA A 1 -4.828 42.129 -21.232 1.00 0.05 H HETATM 532 H PCA A 1 -7.016 42.611 -20.152 1.00 0.05 H HETATM 533 OH PCA A 1 -7.354 43.024 -17.550 1.00 -0.34 O HETATM 534 H PCA A 1 -7.200 43.177 -16.615 1.00 0.25 H HETATM 535 H PCA A 1 -5.045 43.028 -16.352 1.00 0.05 H HETATM 536 H PCA A 1 -2.869 42.531 -17.424 1.00 0.05 H HETATM 537 H PCA A 1 -2.471 42.134 -21.095 1.00 0.05 H HETATM 538 H PCA A 1 -1.626 42.594 -19.474 1.00 0.05 H HETATM 539 H PCA A 1 -0.710 40.619 -20.291 1.00 0.08 H HETATM 540 H PCA A 1 -3.554 39.623 -20.662 1.00 0.19 H HETATM 541 CB PCA A 1 -2.445 36.516 -22.958 1.00 -0.01 C HETATM 542 CG PCA A 1 -2.191 36.795 -24.438 1.00 -0.03 C HETATM 543 CD PCA A 1 -3.368 37.679 -24.835 1.00 0.04 C HETATM 544 H PCA A 1 -3.133 38.328 -25.679 1.00 0.05 H HETATM 545 H PCA A 1 -4.223 37.099 -25.181 1.00 0.05 H HETATM 546 H PCA A 1 -2.131 35.883 -25.033 1.00 0.03 H HETATM 547 H PCA A 1 -1.228 37.274 -24.616 1.00 0.03 H HETATM 548 H PCA A 1 -3.122 35.673 -22.817 1.00 0.03 H HETATM 549 H PCA A 1 -1.529 36.235 -22.438 1.00 0.03 H HETATM 550 H PCA A 1 -3.760 37.661 -21.595 1.00 0.08 H HETATM 551 CB PCA A 1 -4.280 40.988 -25.613 1.00 -0.01 C HETATM 552 CG PCA A 1 -3.391 41.996 -24.834 1.00 -0.02 C HETATM 553 CD PCA A 1 -4.109 43.177 -24.149 1.00 0.06 C HETATM 554 NE PCA A 1 -4.548 44.188 -25.140 1.00 -0.27 N HETATM 555 CZ PCA A 1 -5.061 45.392 -24.837 1.00 0.29 C HETATM 556 NH1 PCA A 1 -5.384 45.775 -23.607 1.00 -0.28 N HETATM 557 H PCA A 1 -5.246 45.139 -22.822 1.00 0.26 H HETATM 558 H PCA A 1 -5.770 46.706 -23.447 1.00 0.26 H HETATM 559 NH2 PCA A 1 -5.236 46.252 -25.819 1.00 -0.28 N HETATM 560 H PCA A 1 -4.984 45.995 -26.773 1.00 0.26 H HETATM 561 H PCA A 1 -5.623 47.175 -25.625 1.00 0.26 H HETATM 562 H PCA A 1 -4.453 43.951 -26.128 1.00 0.26 H HETATM 563 H PCA A 1 -3.414 43.650 -23.455 1.00 0.07 H HETATM 564 H PCA A 1 -4.988 42.795 -23.630 1.00 0.07 H HETATM 565 H PCA A 1 -2.726 42.441 -25.574 1.00 0.03 H HETATM 566 H PCA A 1 -2.925 41.424 -24.031 1.00 0.03 H HETATM 567 H PCA A 1 -4.917 41.610 -26.242 1.00 0.03 H HETATM 568 H PCA A 1 -3.575 40.299 -26.078 1.00 0.03 H HETATM 569 H PCA A 1 -5.539 39.207 -25.438 1.00 0.08 H HETATM 570 H PCA A 1 -6.449 41.878 -24.600 1.00 0.19 H HETATM 571 CB PCA A 1 -9.113 41.054 -22.243 1.00 -0.01 C HETATM 572 CG PCA A 1 -10.013 42.115 -21.567 1.00 -0.02 C HETATM 573 CD PCA A 1 -10.385 41.792 -20.100 1.00 0.06 C HETATM 574 NE PCA A 1 -9.849 42.775 -19.126 1.00 -0.27 N HETATM 575 CZ PCA A 1 -10.465 43.915 -18.752 1.00 0.29 C HETATM 576 NH1 PCA A 1 -11.656 44.299 -19.203 1.00 -0.28 N HETATM 577 H PCA A 1 -12.159 43.718 -19.873 1.00 0.26 H HETATM 578 H PCA A 1 -12.066 45.175 -18.879 1.00 0.26 H HETATM 579 NH2 PCA A 1 -9.848 44.701 -17.889 1.00 -0.28 N HETATM 580 H PCA A 1 -8.932 44.439 -17.525 1.00 0.26 H HETATM 581 H PCA A 1 -10.287 45.570 -17.586 1.00 0.26 H HETATM 582 H PCA A 1 -8.942 42.572 -18.706 1.00 0.26 H HETATM 583 H PCA A 1 -9.954 40.821 -19.858 1.00 0.07 H HETATM 584 H PCA A 1 -11.472 41.814 -20.024 1.00 0.07 H HETATM 585 H PCA A 1 -10.944 42.154 -22.133 1.00 0.03 H HETATM 586 H PCA A 1 -9.454 43.051 -21.558 1.00 0.03 H HETATM 587 H PCA A 1 -8.159 41.075 -21.717 1.00 0.03 H HETATM 588 H PCA A 1 -9.654 40.109 -22.193 1.00 0.03 H HETATM 589 H PCA A 1 -8.433 42.326 -23.867 1.00 0.08 H HETATM 590 H PCA A 1 -10.450 40.214 -24.621 1.00 0.19 H HETATM 591 CB PCA A 1 -12.111 42.008 -27.381 1.00 -0.01 C HETATM 592 CG PCA A 1 -12.672 43.413 -27.596 1.00 -0.03 C HETATM 593 CD PCA A 1 -13.656 43.582 -26.439 1.00 0.04 C HETATM 594 H PCA A 1 -13.741 44.620 -26.119 1.00 0.05 H HETATM 595 H PCA A 1 -14.673 43.306 -26.719 1.00 0.05 H HETATM 596 H PCA A 1 -13.147 43.530 -28.570 1.00 0.03 H HETATM 597 H PCA A 1 -11.895 44.178 -27.601 1.00 0.03 H HETATM 598 H PCA A 1 -12.749 41.251 -27.837 1.00 0.03 H HETATM 599 H PCA A 1 -11.135 41.894 -27.852 1.00 0.03 H HETATM 600 H PCA A 1 -12.141 40.784 -25.549 1.00 0.08 H HETATM 601 CB PCA A 1 -14.263 44.768 -22.907 1.00 -0.01 C HETATM 602 CG PCA A 1 -15.258 45.817 -22.356 1.00 -0.04 C HETATM 603 CD PCA A 1 -16.204 46.470 -23.393 1.00 -0.01 C HETATM 604 CE PCA A 1 -16.989 47.703 -22.897 1.00 -0.04 C HETATM 605 NZ PCA A 1 -17.874 47.423 -21.752 1.00 0.22 N HETATM 606 H PCA A 1 -18.358 48.279 -21.480 1.00 0.20 H HETATM 607 H PCA A 1 -18.558 46.714 -22.018 1.00 0.20 H HETATM 608 H PCA A 1 -17.317 47.083 -20.968 1.00 0.20 H HETATM 609 H PCA A 1 -17.619 48.040 -23.720 1.00 0.08 H HETATM 610 H PCA A 1 -16.259 48.444 -22.570 1.00 0.08 H HETATM 611 H PCA A 1 -16.946 45.715 -23.653 1.00 0.03 H HETATM 612 H PCA A 1 -15.574 46.814 -24.213 1.00 0.03 H HETATM 613 H PCA A 1 -14.653 46.625 -21.944 1.00 0.03 H HETATM 614 H PCA A 1 -15.898 45.289 -21.649 1.00 0.03 H HETATM 615 H PCA A 1 -13.672 45.298 -23.654 1.00 0.03 H HETATM 616 H PCA A 1 -13.751 44.370 -22.031 1.00 0.03 H HETATM 617 H PCA A 1 -15.404 43.880 -24.506 1.00 0.08 H HETATM 618 H PCA A 1 -15.379 42.276 -21.960 1.00 0.19 H HETATM 619 CB PCA A 1 -19.013 40.936 -22.686 1.00 0.08 C HETATM 620 CG PCA A 1 -19.443 39.676 -21.908 1.00 0.18 C HETATM 621 OD1 PCA A 1 -20.250 39.737 -20.982 1.00 -0.40 O HETATM 622 ND2 PCA A 1 -18.908 38.516 -22.258 1.00 -0.30 N HETATM 623 H PCA A 1 -19.165 37.665 -21.758 1.00 0.18 H HETATM 624 H PCA A 1 -18.239 38.474 -23.027 1.00 0.18 H HETATM 625 H PCA A 1 -18.630 40.601 -23.650 1.00 0.06 H HETATM 626 H PCA A 1 -19.886 41.586 -22.749 1.00 0.06 H HETATM 627 H PCA A 1 -17.178 41.049 -21.561 1.00 0.08 H HETATM 628 H PCA A 1 -19.356 43.105 -21.181 1.00 0.19 H HETATM 629 CB PCA A 1 -17.947 44.353 -17.578 1.00 -0.00 C HETATM 630 CG PCA A 1 -16.723 45.258 -17.861 1.00 0.00 C HETATM 631 CD PCA A 1 -16.967 46.542 -18.661 1.00 0.04 C HETATM 632 OE1 PCA A 1 -18.074 47.124 -18.593 1.00 -0.57 O HETATM 633 OE2 PCA A 1 -16.027 46.986 -19.356 1.00 -0.57 O HETATM 634 H PCA A 1 -16.046 44.657 -18.468 1.00 0.04 H HETATM 635 H PCA A 1 -16.365 45.583 -16.884 1.00 0.04 H HETATM 636 H PCA A 1 -17.548 43.480 -17.062 1.00 0.03 H HETATM 637 H PCA A 1 -18.656 44.984 -17.042 1.00 0.03 H HETATM 638 H PCA A 1 -19.002 44.627 -19.442 1.00 0.08 H HETATM 639 H PCA A 1 -19.863 42.607 -17.366 1.00 0.19 H HETATM 640 CB PCA A 1 -22.668 40.987 -18.713 1.00 0.02 C HETATM 641 CG PCA A 1 -23.572 40.842 -19.963 1.00 -0.05 C HETATM 642 CD1 PCA A 1 -23.134 41.231 -21.234 1.00 -0.07 C HETATM 643 CE1 PCA A 1 -23.974 41.111 -22.338 1.00 -0.04 C HETATM 644 CZ PCA A 1 -25.252 40.582 -22.185 1.00 0.08 C HETATM 645 CE2 PCA A 1 -25.687 40.160 -20.931 1.00 -0.04 C HETATM 646 CD2 PCA A 1 -24.856 40.299 -19.823 1.00 -0.07 C HETATM 647 H PCA A 1 -25.206 39.983 -18.840 1.00 0.05 H HETATM 648 H PCA A 1 -26.678 39.721 -20.817 1.00 0.05 H HETATM 649 OH PCA A 1 -26.090 40.507 -23.268 1.00 -0.34 O HETATM 650 H PCA A 1 -26.872 41.040 -23.104 1.00 0.25 H HETATM 651 H PCA A 1 -23.631 41.431 -23.322 1.00 0.05 H HETATM 652 H PCA A 1 -22.128 41.631 -21.361 1.00 0.05 H HETATM 653 H PCA A 1 -23.235 40.513 -17.912 1.00 0.05 H HETATM 654 H PCA A 1 -21.708 40.574 -19.023 1.00 0.05 H HETATM 655 H PCA A 1 -22.038 42.202 -17.123 1.00 0.08 H HETATM 656 H PCA A 1 -23.650 43.871 -19.026 1.00 0.19 H HETATM 657 CB PCA A 1 -25.801 45.444 -16.066 1.00 -0.01 C HETATM 658 CG PCA A 1 -24.864 46.572 -15.538 1.00 -0.04 C HETATM 659 CD1 PCA A 1 -23.500 46.081 -15.015 1.00 -0.06 C HETATM 660 H PCA A 1 -23.657 45.388 -14.189 1.00 0.02 H HETATM 661 H PCA A 1 -22.965 45.575 -15.819 1.00 0.02 H HETATM 662 H PCA A 1 -22.916 46.934 -14.669 1.00 0.02 H HETATM 663 CD2 PCA A 1 -24.682 47.733 -16.538 1.00 -0.06 C HETATM 664 H PCA A 1 -24.248 47.350 -17.462 1.00 0.02 H HETATM 665 H PCA A 1 -25.652 48.184 -16.750 1.00 0.02 H HETATM 666 H PCA A 1 -24.018 48.482 -16.106 1.00 0.02 H HETATM 667 H PCA A 1 -25.401 46.960 -14.672 1.00 0.03 H HETATM 668 H PCA A 1 -25.820 44.701 -15.268 1.00 0.03 H HETATM 669 H PCA A 1 -26.724 45.954 -16.340 1.00 0.03 H HETATM 670 H PCA A 1 -24.953 45.370 -18.034 1.00 0.08 H HETATM 671 H PCA A 1 -27.354 43.718 -17.299 1.00 0.19 H HETATM 672 H PCA A 1 -28.763 44.052 -19.468 1.00 0.08 H HETATM 673 H PCA A 1 -27.678 43.365 -21.866 1.00 0.19 H CONECT 1 2 16 17 18 CONECT 16 1 CONECT 17 1 CONECT 18 1 CONECT 433 434 437 673 CONECT 434 433 435 443 672 CONECT 435 434 436 441 442 CONECT 436 435 437 439 440 CONECT 437 433 436 438 CONECT 438 437 CONECT 439 436 CONECT 440 436 CONECT 441 435 CONECT 442 435 CONECT 443 434 444 445 CONECT 444 443 CONECT 445 443 446 671 CONECT 446 445 447 657 670 CONECT 447 446 448 449 CONECT 448 447 CONECT 449 447 450 656 CONECT 450 449 451 640 655 CONECT 451 450 452 453 CONECT 452 451 CONECT 453 451 454 639 CONECT 454 453 455 629 638 CONECT 455 454 456 457 CONECT 456 455 CONECT 457 455 458 628 CONECT 458 457 459 619 627 CONECT 459 458 460 461 CONECT 460 459 CONECT 461 459 462 618 CONECT 462 461 463 601 617 CONECT 463 462 464 465 CONECT 464 463 CONECT 465 463 466 593 CONECT 466 465 467 591 600 CONECT 467 466 468 469 CONECT 468 467 CONECT 469 467 470 590 CONECT 470 469 471 571 589 CONECT 471 470 472 473 CONECT 472 471 CONECT 473 471 474 570 CONECT 474 473 475 551 569 CONECT 475 474 476 477 CONECT 476 475 CONECT 477 475 478 543 CONECT 478 477 479 541 550 CONECT 479 478 480 481 CONECT 480 479 CONECT 481 479 482 540 CONECT 482 481 483 524 539 CONECT 483 482 484 485 CONECT 484 483 CONECT 485 483 486 523 CONECT 486 485 487 509 522 CONECT 487 486 488 489 CONECT 488 487 CONECT 489 487 490 508 CONECT 490 489 491 494 507 CONECT 491 490 492 493 CONECT 492 491 CONECT 493 491 CONECT 494 490 495 505 506 CONECT 495 494 496 500 504 CONECT 496 495 497 498 499 CONECT 497 496 CONECT 498 496 CONECT 499 496 CONECT 500 495 501 502 503 CONECT 501 500 CONECT 502 500 CONECT 503 500 CONECT 504 495 CONECT 505 494 CONECT 506 494 CONECT 507 490 CONECT 508 489 CONECT 509 486 510 517 521 CONECT 510 509 511 515 516 CONECT 511 510 512 513 514 CONECT 512 511 CONECT 513 511 CONECT 514 511 CONECT 515 510 CONECT 516 510 CONECT 517 509 518 519 520 CONECT 518 517 CONECT 519 517 CONECT 520 517 CONECT 521 509 CONECT 522 486 CONECT 523 485 CONECT 524 482 525 537 538 CONECT 525 524 526 530 CONECT 526 525 527 536 CONECT 527 526 528 535 CONECT 528 527 529 533 CONECT 529 528 530 532 CONECT 530 525 529 531 CONECT 531 530 CONECT 532 529 CONECT 533 528 534 CONECT 534 533 CONECT 535 527 CONECT 536 526 CONECT 537 524 CONECT 538 524 CONECT 539 482 CONECT 540 481 CONECT 541 478 542 548 549 CONECT 542 541 543 546 547 CONECT 543 477 542 544 545 CONECT 544 543 CONECT 545 543 CONECT 546 542 CONECT 547 542 CONECT 548 541 CONECT 549 541 CONECT 550 478 CONECT 551 474 552 567 568 CONECT 552 551 553 565 566 CONECT 553 552 554 563 564 CONECT 554 553 555 562 CONECT 555 554 556 559 CONECT 556 555 557 558 CONECT 557 556 CONECT 558 556 CONECT 559 555 560 561 CONECT 560 559 CONECT 561 559 CONECT 562 554 CONECT 563 553 CONECT 564 553 CONECT 565 552 CONECT 566 552 CONECT 567 551 CONECT 568 551 CONECT 569 474 CONECT 570 473 CONECT 571 470 572 587 588 CONECT 572 571 573 585 586 CONECT 573 572 574 583 584 CONECT 574 573 575 582 CONECT 575 574 576 579 CONECT 576 575 577 578 CONECT 577 576 CONECT 578 576 CONECT 579 575 580 581 CONECT 580 579 CONECT 581 579 CONECT 582 574 CONECT 583 573 CONECT 584 573 CONECT 585 572 CONECT 586 572 CONECT 587 571 CONECT 588 571 CONECT 589 470 CONECT 590 469 CONECT 591 466 592 598 599 CONECT 592 591 593 596 597 CONECT 593 465 592 594 595 CONECT 594 593 CONECT 595 593 CONECT 596 592 CONECT 597 592 CONECT 598 591 CONECT 599 591 CONECT 600 466 CONECT 601 462 602 615 616 CONECT 602 601 603 613 614 CONECT 603 602 604 611 612 CONECT 604 603 605 609 610 CONECT 605 604 606 607 608 CONECT 606 605 CONECT 607 605 CONECT 608 605 CONECT 609 604 CONECT 610 604 CONECT 611 603 CONECT 612 603 CONECT 613 602 CONECT 614 602 CONECT 615 601 CONECT 616 601 CONECT 617 462 CONECT 618 461 CONECT 619 458 620 625 626 CONECT 620 619 621 622 CONECT 621 620 CONECT 622 620 623 624 CONECT 623 622 CONECT 624 622 CONECT 625 619 CONECT 626 619 CONECT 627 458 CONECT 628 457 CONECT 629 454 630 636 637 CONECT 630 629 631 634 635 CONECT 631 630 632 633 CONECT 632 631 CONECT 633 631 CONECT 634 630 CONECT 635 630 CONECT 636 629 CONECT 637 629 CONECT 638 454 CONECT 639 453 CONECT 640 450 641 653 654 CONECT 641 640 642 646 CONECT 642 641 643 652 CONECT 643 642 644 651 CONECT 644 643 645 649 CONECT 645 644 646 648 CONECT 646 641 645 647 CONECT 647 646 CONECT 648 645 CONECT 649 644 650 CONECT 650 649 CONECT 651 643 CONECT 652 642 CONECT 653 640 CONECT 654 640 CONECT 655 450 CONECT 656 449 CONECT 657 446 658 668 669 CONECT 658 657 659 663 667 CONECT 659 658 660 661 662 CONECT 660 659 CONECT 661 659 CONECT 662 659 CONECT 663 658 664 665 666 CONECT 664 663 CONECT 665 663 CONECT 666 663 CONECT 667 658 CONECT 668 657 CONECT 669 657 CONECT 670 446 CONECT 671 445 CONECT 672 434 CONECT 673 433 MASTER 0 0 0 0 0 0 0 0 672 1 245 2 END
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Protein Sequence Similarity
4po7
RCSB PDB
PDBbind
13aa, >4PO7_2|Chains... at 100%
Complexes with the same small molecule ligand
PDB Code
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PDBbind
13-mer
4f20
RCSB PDB
PDBbind
13-mer
4h3q
RCSB PDB
PDBbind
13-mer
4ib5
RCSB PDB
PDBbind
13-mer
4jmg
RCSB PDB
PDBbind
13-mer
4jmh
RCSB PDB
PDBbind
13-mer
4l1u
RCSB PDB
PDBbind
13-mer
4m7c
RCSB PDB
PDBbind
13-mer
4mz5
RCSB PDB
PDBbind
13-mer
4mz6
RCSB PDB
PDBbind
13-mer
4n7h
RCSB PDB
PDBbind
13-mer
4po7
RCSB PDB
PDBbind
13-mer
4qh8
RCSB PDB
PDBbind
13-mer
4rme
RCSB PDB
PDBbind
13-mer
4um9
RCSB PDB
PDBbind
13-mer
4umn
RCSB PDB
PDBbind
13-mer
4w4z
RCSB PDB
PDBbind
13-mer
4wj7
RCSB PDB
PDBbind
13-mer
4x3e
RCSB PDB
PDBbind
13-mer
4yjl
RCSB PDB
PDBbind
13-mer
4z0d
RCSB PDB
PDBbind
13-mer
4z0e
RCSB PDB
PDBbind
13-mer
4z0f
RCSB PDB
PDBbind
13-mer
5cil
RCSB PDB
PDBbind
13-mer
5dd0
RCSB PDB
PDBbind
13-mer
5dhf
RCSB PDB
PDBbind
13-mer
5dx3
RCSB PDB
PDBbind
13-mer
5dxb
RCSB PDB
PDBbind
13-mer
5dxe
RCSB PDB
PDBbind
13-mer
5dxg
RCSB PDB
PDBbind
13-mer
5e0m
RCSB PDB
PDBbind
13-mer
5eay
RCSB PDB
PDBbind
13-mer
5eyz
RCSB PDB
PDBbind
13-mer
5fyq
RCSB PDB
PDBbind
13-mer
5gg4
RCSB PDB
PDBbind
13-mer
5h1e
RCSB PDB
PDBbind
13-mer
5h7g
RCSB PDB
PDBbind
13-mer
5hyr
RCSB PDB
PDBbind
13-mer
5hyx
RCSB PDB
PDBbind
13-mer
5jr2
RCSB PDB
PDBbind
13-mer
5kgn
RCSB PDB
PDBbind
13-mer
5lgp
RCSB PDB
PDBbind
13-mer
5lu2
RCSB PDB
PDBbind
13-mer
5n8b
RCSB PDB
PDBbind
13-mer
5n8e
RCSB PDB
PDBbind
13-mer
5n8t
RCSB PDB
PDBbind
13-mer
5t6j
RCSB PDB
PDBbind
13-mer
5u6k
RCSB PDB
PDBbind
13-mer
5umz
RCSB PDB
PDBbind
13-mer
5vqi
RCSB PDB
PDBbind
13-mer
5wgd
RCSB PDB
PDBbind
13-mer
5wgq
RCSB PDB
PDBbind
13-mer
5yyz
RCSB PDB
PDBbind
13-mer
6bij
RCSB PDB
PDBbind
13-mer
6bil
RCSB PDB
PDBbind
13-mer
6bin
RCSB PDB
PDBbind
13-mer
6bir
RCSB PDB
PDBbind
13-mer
6biv
RCSB PDB
PDBbind
13-mer
6bix
RCSB PDB
PDBbind
13-mer
6biy
RCSB PDB
PDBbind
13-mer
6bnh
RCSB PDB
PDBbind
13-mer
6cf6
RCSB PDB
PDBbind
13-mer
6drt
RCSB PDB
PDBbind
13-mer
6e8k
RCSB PDB
PDBbind
13-mer
6e8m
RCSB PDB
PDBbind
13-mer
6o7g
RCSB PDB
PDBbind
13-mer
6o3y
RCSB PDB
PDBbind
13-mer
6nkp
RCSB PDB
PDBbind
13-mer
6n9t
RCSB PDB
PDBbind
13-mer
6n87
RCSB PDB
PDBbind
13-mer
6n7q
RCSB PDB
PDBbind
13-mer
6hy7
RCSB PDB
PDBbind
13-mer
6bcy
RCSB PDB
PDBbind
13-mer
5yy9
RCSB PDB
PDBbind
13-mer
5mtw
RCSB PDB
PDBbind
13-mer
Entry Information
PDB ID
2lyw
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Neurotensin receptor type 1
Ligand Name
13-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=30.0uM
Release Year
2012
Protein/NA Sequence
Check fasta file
Primary Reference
(2012) J.Biomol.Struct.Dyn.1-12.
Ligand Properties
Formula
C
7
8
H
1
2
4
N
2
1
O
2
0
Molecular Weight
1675.950
Exact Mass
1674.930
No. of atoms
243
No. of bonds
247
Polar Surface Area
678.53
LOGP Value
2.83 (
Computed with XLOGP3
)
-0.75 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 15
No. of Hydrogen Bond Acceptors: 20
No. of Rotatable Bonds: 62
No. of Nitrogen and Oxygen Atoms: 41
No. of Rings: 5
Canonical SMILES
[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](CC)C)Cc1ccc(cc1)O)CCC[NH+]=C(N)N)CCC[NH+]=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CC(C)C)Cc1ccc(cc1)O)CCC(=O)O)CC(=O)N
InChI String
InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/p+3/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
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):
P30989
P30990
Entrez Gene ID
NCBI Entrez Gene ID:
4923
4922
ASD
Information of known allosteric effects of PDB entries
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