Browse entries in the PDBbind-CN Database
HEADER 2LK1_COMPLEX COMPND 2LK1_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 31 ACE LYS PHE GLU ASP TRP LEU CYS ASN LYS CYS CYS LEU SEQRES 2 A 31 ASN ASN PHE ARG LYS ARG LEU LYS CYS PHE ARG CYS GLY SEQRES 3 A 31 ALA ASP LYS PHE ASP HET ACE A 0 6 HET ZN A 1 1 HET AQN A 33 27 HETATM 1 CA ACE A 0 0.663 16.137 2.803 1.00 0.00 C HETATM 2 C ACE A 0 -0.423 15.211 2.309 1.00 0.00 C HETATM 3 O ACE A 0 -1.368 14.911 3.054 1.00 0.00 O HETATM 4 H3 ACE A 0 1.401 16.282 2.014 1.00 0.00 H HETATM 5 H2 ACE A 0 1.144 15.697 3.676 1.00 0.00 H HETATM 6 H1 ACE A 0 0.224 17.098 3.074 1.00 0.00 H ATOM 7 N LYS A 1 -0.264 14.770 1.049 1.00 0.00 N ATOM 8 CA LYS A 1 -1.253 13.869 0.468 1.00 0.00 C ATOM 9 C LYS A 1 -0.969 12.452 0.901 1.00 0.00 C ATOM 10 O LYS A 1 -0.274 11.749 0.184 1.00 0.00 O ATOM 11 CB LYS A 1 -1.270 13.993 -1.080 1.00 0.00 C ATOM 12 CG LYS A 1 -2.317 13.028 -1.715 1.00 0.00 C ATOM 13 CD LYS A 1 -3.173 13.701 -2.818 1.00 0.00 C ATOM 14 CE LYS A 1 -2.345 14.143 -4.052 1.00 0.00 C ATOM 15 NZ LYS A 1 -3.205 14.832 -5.042 1.00 1.00 N ATOM 16 HA LYS A 1 -2.243 14.149 0.828 1.00 0.00 H ATOM 17 HB2 LYS A 1 -1.521 15.018 -1.351 1.00 0.00 H ATOM 18 HB3 LYS A 1 -0.281 13.748 -1.467 1.00 0.00 H ATOM 19 HG2 LYS A 1 -1.788 12.182 -2.154 1.00 0.00 H ATOM 20 HG3 LYS A 1 -2.982 12.671 -0.929 1.00 0.00 H ATOM 21 HD2 LYS A 1 -3.933 12.993 -3.147 1.00 0.00 H ATOM 22 HD3 LYS A 1 -3.657 14.580 -2.393 1.00 0.00 H ATOM 23 HE2 LYS A 1 -1.898 13.264 -4.517 1.00 0.00 H ATOM 24 HE3 LYS A 1 -1.556 14.822 -3.729 1.00 0.00 H ATOM 25 HZ1 LYS A 1 -3.957 14.186 -5.356 1.00 0.00 H ATOM 26 HZ2 LYS A 1 -3.630 15.674 -4.604 1.00 0.00 H ATOM 27 HZ3 LYS A 1 -2.629 15.119 -5.859 1.00 0.00 H ATOM 28 H LYS A 1 0.561 15.070 0.491 1.00 0.00 H ATOM 29 N PHE A 2 -1.522 12.013 2.055 1.00 0.00 N ATOM 30 CA PHE A 2 -1.416 10.606 2.433 1.00 0.00 C ATOM 31 C PHE A 2 -2.573 9.841 1.832 1.00 0.00 C ATOM 32 O PHE A 2 -3.359 9.257 2.559 1.00 0.00 O ATOM 33 CB PHE A 2 -1.383 10.440 3.975 1.00 0.00 C ATOM 34 CG PHE A 2 -0.115 11.057 4.574 1.00 0.00 C ATOM 35 CD1 PHE A 2 1.125 10.448 4.351 1.00 0.00 C ATOM 36 CD2 PHE A 2 -0.177 12.215 5.359 1.00 0.00 C ATOM 37 CE1 PHE A 2 2.287 10.982 4.918 1.00 0.00 C ATOM 38 CE2 PHE A 2 0.978 12.730 5.950 1.00 0.00 C ATOM 39 CZ PHE A 2 2.213 12.111 5.727 1.00 0.00 C ATOM 40 HA PHE A 2 -0.480 10.205 2.046 1.00 0.00 H ATOM 41 HB2 PHE A 2 -2.255 10.933 4.404 1.00 0.00 H ATOM 42 HB3 PHE A 2 -1.411 9.378 4.219 1.00 0.00 H ATOM 43 HD2 PHE A 2 -1.133 12.717 5.509 1.00 0.00 H ATOM 44 HE2 PHE A 2 0.918 13.614 6.585 1.00 0.00 H ATOM 45 HZ PHE A 2 3.116 12.513 6.187 1.00 0.00 H ATOM 46 HE1 PHE A 2 3.252 10.513 4.726 1.00 0.00 H ATOM 47 HD1 PHE A 2 1.186 9.553 3.732 1.00 0.00 H ATOM 48 H PHE A 2 -2.024 12.680 2.675 1.00 0.00 H ATOM 49 N GLU A 3 -2.678 9.830 0.484 1.00 0.00 N ATOM 50 CA GLU A 3 -3.685 9.010 -0.182 1.00 0.00 C ATOM 51 C GLU A 3 -3.192 7.584 -0.131 1.00 0.00 C ATOM 52 O GLU A 3 -2.651 7.086 -1.105 1.00 0.00 O ATOM 53 CB GLU A 3 -3.858 9.477 -1.651 1.00 0.00 C ATOM 54 CG GLU A 3 -4.950 8.671 -2.399 1.00 0.00 C ATOM 55 CD GLU A 3 -4.661 8.732 -3.876 1.00 0.00 C ATOM 56 OE1 GLU A 3 -4.626 9.863 -4.431 1.00 -0.50 O ATOM 57 OE2 GLU A 3 -4.453 7.646 -4.486 1.00 -0.50 O ATOM 58 HA GLU A 3 -4.655 9.097 0.308 1.00 0.00 H ATOM 59 HB2 GLU A 3 -4.136 10.531 -1.654 1.00 0.00 H ATOM 60 HB3 GLU A 3 -2.910 9.351 -2.173 1.00 0.00 H ATOM 61 HG2 GLU A 3 -4.936 7.634 -2.064 1.00 0.00 H ATOM 62 HG3 GLU A 3 -5.930 9.104 -2.197 1.00 0.00 H ATOM 63 H GLU A 3 -2.033 10.414 -0.086 1.00 0.00 H ATOM 64 N ASP A 4 -3.374 6.903 1.020 1.00 0.00 N ATOM 65 CA ASP A 4 -2.869 5.541 1.161 1.00 0.00 C ATOM 66 C ASP A 4 -3.465 4.640 0.102 1.00 0.00 C ATOM 67 O ASP A 4 -4.417 5.056 -0.540 1.00 0.00 O ATOM 68 CB ASP A 4 -3.223 5.027 2.576 1.00 0.00 C ATOM 69 CG ASP A 4 -2.664 5.902 3.667 1.00 0.00 C ATOM 70 OD1 ASP A 4 -1.981 6.911 3.340 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -2.907 5.584 4.862 1.00 -0.50 O ATOM 72 HA ASP A 4 -1.787 5.535 1.029 1.00 0.00 H ATOM 73 HB2 ASP A 4 -4.308 4.996 2.675 1.00 0.00 H ATOM 74 HB3 ASP A 4 -2.819 4.021 2.693 1.00 0.00 H ATOM 75 H ASP A 4 -3.877 7.352 1.812 1.00 0.00 H ATOM 76 N TRP A 5 -2.918 3.417 -0.094 1.00 0.00 N ATOM 77 CA TRP A 5 -3.404 2.523 -1.146 1.00 0.00 C ATOM 78 C TRP A 5 -3.666 1.161 -0.571 1.00 0.00 C ATOM 79 O TRP A 5 -3.135 0.880 0.491 1.00 0.00 O ATOM 80 CB TRP A 5 -2.378 2.384 -2.295 1.00 0.00 C ATOM 81 CG TRP A 5 -1.010 2.061 -1.763 1.00 0.00 C ATOM 82 CD1 TRP A 5 -0.122 2.976 -1.351 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.355 0.709 -1.605 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.981 2.382 -0.974 1.00 0.00 N ATOM 85 CE2 TRP A 5 0.903 1.048 -1.141 1.00 0.00 C ATOM 86 CE3 TRP A 5 -0.731 -0.609 -1.837 1.00 0.00 C ATOM 87 CZ2 TRP A 5 1.893 0.086 -0.941 1.00 0.00 C ATOM 88 CZ3 TRP A 5 0.274 -1.576 -1.700 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.568 -1.226 -1.295 1.00 0.00 C ATOM 90 HA TRP A 5 -4.321 2.954 -1.547 1.00 0.00 H ATOM 91 HB2 TRP A 5 -2.698 1.585 -2.964 1.00 0.00 H ATOM 92 HB3 TRP A 5 -2.333 3.322 -2.848 1.00 0.00 H ATOM 93 HE1 TRP A 5 1.813 2.877 -0.594 1.00 0.00 H ATOM 94 HD1 TRP A 5 -0.293 4.052 -1.333 1.00 0.00 H ATOM 95 HZ2 TRP A 5 2.869 0.344 -0.530 1.00 0.00 H ATOM 96 HH2 TRP A 5 2.340 -1.995 -1.255 1.00 0.00 H ATOM 97 HZ3 TRP A 5 0.044 -2.620 -1.913 1.00 0.00 H ATOM 98 HE3 TRP A 5 -1.752 -0.876 -2.111 1.00 0.00 H ATOM 99 H TRP A 5 -2.135 3.106 0.516 1.00 0.00 H ATOM 100 N LEU A 6 -4.483 0.337 -1.268 1.00 0.00 N ATOM 101 CA LEU A 6 -4.897 -0.945 -0.714 1.00 0.00 C ATOM 102 C LEU A 6 -4.202 -2.040 -1.483 1.00 0.00 C ATOM 103 O LEU A 6 -4.364 -2.095 -2.692 1.00 0.00 O ATOM 104 CB LEU A 6 -6.446 -1.029 -0.806 1.00 0.00 C ATOM 105 CG LEU A 6 -7.090 -1.902 0.316 1.00 0.00 C ATOM 106 CD1 LEU A 6 -7.987 -1.034 1.239 1.00 0.00 C ATOM 107 CD2 LEU A 6 -7.928 -3.049 -0.293 1.00 0.00 C ATOM 108 HA LEU A 6 -4.619 -1.055 0.334 1.00 0.00 H ATOM 109 HB2 LEU A 6 -6.851 -0.020 -0.734 1.00 0.00 H ATOM 110 HB3 LEU A 6 -6.712 -1.458 -1.772 1.00 0.00 H ATOM 111 HG LEU A 6 -6.282 -2.332 0.908 1.00 0.00 H ATOM 112 HD21 LEU A 6 -8.722 -2.629 -0.911 1.00 0.00 H ATOM 113 HD22 LEU A 6 -7.285 -3.681 -0.905 1.00 0.00 H ATOM 114 HD23 LEU A 6 -8.366 -3.643 0.509 1.00 0.00 H ATOM 115 HD11 LEU A 6 -7.383 -0.254 1.702 1.00 0.00 H ATOM 116 HD12 LEU A 6 -8.781 -0.578 0.647 1.00 0.00 H ATOM 117 HD13 LEU A 6 -8.425 -1.663 2.014 1.00 0.00 H ATOM 118 H LEU A 6 -4.819 0.623 -2.210 1.00 0.00 H ATOM 119 N CYS A 7 -3.408 -2.907 -0.813 1.00 0.00 N ATOM 120 CA CYS A 7 -2.655 -3.916 -1.551 1.00 0.00 C ATOM 121 C CYS A 7 -3.615 -4.827 -2.267 1.00 0.00 C ATOM 122 O CYS A 7 -4.719 -4.993 -1.775 1.00 0.00 O ATOM 123 CB CYS A 7 -1.736 -4.675 -0.555 1.00 0.00 C ATOM 124 SG CYS A 7 -0.592 -5.891 -1.261 1.00 -1.00 S ATOM 125 HA CYS A 7 -2.019 -3.461 -2.310 1.00 0.00 H ATOM 126 HB2 CYS A 7 -2.378 -5.199 0.153 1.00 0.00 H ATOM 127 HB3 CYS A 7 -1.141 -3.932 -0.023 1.00 0.00 H ATOM 128 HG CYS A 7 0.145 -6.470 -0.248 1.00 0.00 H ATOM 129 H CYS A 7 -3.335 -2.855 0.223 1.00 0.00 H ATOM 130 N ASN A 8 -3.209 -5.412 -3.420 1.00 0.00 N ATOM 131 CA ASN A 8 -4.097 -6.316 -4.149 1.00 0.00 C ATOM 132 C ASN A 8 -3.627 -7.740 -3.944 1.00 0.00 C ATOM 133 O ASN A 8 -3.718 -8.555 -4.849 1.00 0.00 O ATOM 134 CB ASN A 8 -4.107 -5.896 -5.645 1.00 0.00 C ATOM 135 CG ASN A 8 -5.503 -5.950 -6.210 1.00 0.00 C ATOM 136 OD1 ASN A 8 -5.819 -6.871 -6.946 1.00 0.00 O ATOM 137 ND2 ASN A 8 -6.361 -4.966 -5.865 1.00 0.00 N ATOM 138 HA ASN A 8 -5.121 -6.257 -3.780 1.00 0.00 H ATOM 139 HB2 ASN A 8 -3.725 -4.879 -5.733 1.00 0.00 H ATOM 140 HB3 ASN A 8 -3.467 -6.573 -6.210 1.00 0.00 H ATOM 141 HD22 ASN A 8 -6.048 -4.200 -5.235 1.00 0.00 H ATOM 142 HD21 ASN A 8 -7.335 -4.974 -6.230 1.00 0.00 H ATOM 143 H ASN A 8 -2.257 -5.216 -3.790 1.00 0.00 H ATOM 144 N LYS A 9 -3.109 -8.024 -2.728 1.00 0.00 N ATOM 145 CA LYS A 9 -2.490 -9.311 -2.426 1.00 0.00 C ATOM 146 C LYS A 9 -2.965 -9.704 -1.041 1.00 0.00 C ATOM 147 O LYS A 9 -3.606 -10.739 -0.938 1.00 0.00 O ATOM 148 CB LYS A 9 -0.953 -9.101 -2.566 1.00 0.00 C ATOM 149 CG LYS A 9 -0.204 -10.214 -3.347 1.00 0.00 C ATOM 150 CD LYS A 9 0.016 -11.493 -2.501 1.00 0.00 C ATOM 151 CE LYS A 9 0.748 -12.563 -3.353 1.00 0.00 C ATOM 152 NZ LYS A 9 1.279 -13.654 -2.513 1.00 1.00 N ATOM 153 HA LYS A 9 -2.760 -10.130 -3.093 1.00 0.00 H ATOM 154 HB2 LYS A 9 -0.787 -8.156 -3.082 1.00 0.00 H ATOM 155 HB3 LYS A 9 -0.527 -9.046 -1.564 1.00 0.00 H ATOM 156 HG2 LYS A 9 -0.789 -10.475 -4.229 1.00 0.00 H ATOM 157 HG3 LYS A 9 0.768 -9.829 -3.657 1.00 0.00 H ATOM 158 HD2 LYS A 9 0.620 -11.250 -1.627 1.00 0.00 H ATOM 159 HD3 LYS A 9 -0.949 -11.884 -2.178 1.00 0.00 H ATOM 160 HE2 LYS A 9 1.574 -12.089 -3.883 1.00 0.00 H ATOM 161 HE3 LYS A 9 0.047 -12.981 -4.075 1.00 0.00 H ATOM 162 HZ1 LYS A 9 1.954 -13.263 -1.825 1.00 0.00 H ATOM 163 HZ2 LYS A 9 0.495 -14.115 -2.009 1.00 0.00 H ATOM 164 HZ3 LYS A 9 1.762 -14.351 -3.116 1.00 0.00 H ATOM 165 H LYS A 9 -3.153 -7.301 -1.982 1.00 0.00 H ATOM 166 N CYS A 10 -2.696 -8.882 0.007 1.00 0.00 N ATOM 167 CA CYS A 10 -3.268 -9.110 1.337 1.00 0.00 C ATOM 168 C CYS A 10 -4.341 -8.102 1.711 1.00 0.00 C ATOM 169 O CYS A 10 -4.798 -8.161 2.842 1.00 0.00 O ATOM 170 CB CYS A 10 -2.134 -9.041 2.386 1.00 0.00 C ATOM 171 SG CYS A 10 -1.478 -7.340 2.401 1.00 -1.00 S ATOM 172 HA CYS A 10 -3.742 -10.091 1.318 1.00 0.00 H ATOM 173 HB2 CYS A 10 -1.341 -9.741 2.120 1.00 0.00 H ATOM 174 HB3 CYS A 10 -2.526 -9.295 3.371 1.00 0.00 H ATOM 175 HG CYS A 10 -0.462 -7.249 3.330 1.00 0.00 H ATOM 176 H CYS A 10 -2.066 -8.067 -0.139 1.00 0.00 H ATOM 177 N CYS A 11 -4.779 -7.184 0.818 1.00 0.00 N ATOM 178 CA CYS A 11 -5.913 -6.317 1.135 1.00 0.00 C ATOM 179 C CYS A 11 -5.697 -5.385 2.310 1.00 0.00 C ATOM 180 O CYS A 11 -6.678 -5.021 2.941 1.00 0.00 O ATOM 181 CB CYS A 11 -7.159 -7.225 1.325 1.00 0.00 C ATOM 182 SG CYS A 11 -8.707 -6.378 0.886 1.00 0.00 S ATOM 183 HA CYS A 11 -6.055 -5.629 0.302 1.00 0.00 H ATOM 184 HB2 CYS A 11 -7.212 -7.533 2.369 1.00 0.00 H ATOM 185 HB3 CYS A 11 -7.050 -8.106 0.693 1.00 0.00 H ATOM 186 HG CYS A 11 -8.864 -5.265 1.687 1.00 0.00 H ATOM 187 H CYS A 11 -4.304 -7.094 -0.103 1.00 0.00 H ATOM 188 N LEU A 12 -4.438 -4.986 2.613 1.00 0.00 N ATOM 189 CA LEU A 12 -4.164 -4.122 3.762 1.00 0.00 C ATOM 190 C LEU A 12 -3.916 -2.708 3.274 1.00 0.00 C ATOM 191 O LEU A 12 -3.105 -2.534 2.379 1.00 0.00 O ATOM 192 CB LEU A 12 -2.901 -4.680 4.473 1.00 0.00 C ATOM 193 CG LEU A 12 -2.689 -4.228 5.948 1.00 0.00 C ATOM 194 CD1 LEU A 12 -1.344 -4.798 6.451 1.00 0.00 C ATOM 195 CD2 LEU A 12 -2.639 -2.692 6.148 1.00 0.00 C ATOM 196 HA LEU A 12 -5.006 -4.104 4.454 1.00 0.00 H ATOM 197 HB2 LEU A 12 -2.967 -5.768 4.464 1.00 0.00 H ATOM 198 HB3 LEU A 12 -2.029 -4.365 3.899 1.00 0.00 H ATOM 199 HG LEU A 12 -3.551 -4.601 6.502 1.00 0.00 H ATOM 200 HD21 LEU A 12 -1.815 -2.278 5.567 1.00 0.00 H ATOM 201 HD22 LEU A 12 -3.578 -2.252 5.813 1.00 0.00 H ATOM 202 HD23 LEU A 12 -2.489 -2.469 7.204 1.00 0.00 H ATOM 203 HD11 LEU A 12 -1.369 -5.886 6.396 1.00 0.00 H ATOM 204 HD12 LEU A 12 -0.534 -4.420 5.827 1.00 0.00 H ATOM 205 HD13 LEU A 12 -1.183 -4.489 7.484 1.00 0.00 H ATOM 206 H LEU A 12 -3.648 -5.301 2.015 1.00 0.00 H ATOM 207 N ASN A 13 -4.585 -1.685 3.851 1.00 0.00 N ATOM 208 CA ASN A 13 -4.267 -0.295 3.520 1.00 0.00 C ATOM 209 C ASN A 13 -2.855 0.100 3.922 1.00 0.00 C ATOM 210 O ASN A 13 -2.629 0.192 5.119 1.00 0.00 O ATOM 211 CB ASN A 13 -5.263 0.616 4.282 1.00 0.00 C ATOM 212 CG ASN A 13 -5.031 2.067 3.952 1.00 0.00 C ATOM 213 OD1 ASN A 13 -4.687 2.363 2.818 1.00 0.00 O ATOM 214 ND2 ASN A 13 -5.226 2.987 4.921 1.00 0.00 N ATOM 215 HA ASN A 13 -4.343 -0.183 2.438 1.00 0.00 H ATOM 216 HB2 ASN A 13 -6.281 0.345 4.001 1.00 0.00 H ATOM 217 HB3 ASN A 13 -5.132 0.469 5.354 1.00 0.00 H ATOM 218 HD22 ASN A 13 -5.519 2.686 5.872 1.00 0.00 H ATOM 219 HD21 ASN A 13 -5.083 3.997 4.716 1.00 0.00 H ATOM 220 H ASN A 13 -5.337 -1.888 4.540 1.00 0.00 H ATOM 221 N ASN A 14 -1.911 0.360 2.977 1.00 0.00 N ATOM 222 CA ASN A 14 -0.547 0.759 3.349 1.00 0.00 C ATOM 223 C ASN A 14 -0.298 2.201 2.986 1.00 0.00 C ATOM 224 O ASN A 14 -0.904 2.667 2.035 1.00 0.00 O ATOM 225 CB ASN A 14 0.519 -0.088 2.613 1.00 0.00 C ATOM 226 CG ASN A 14 0.186 -1.537 2.851 1.00 0.00 C ATOM 227 OD1 ASN A 14 0.644 -2.097 3.833 1.00 0.00 O ATOM 228 ND2 ASN A 14 -0.624 -2.160 1.972 1.00 0.00 N ATOM 229 HA ASN A 14 -0.464 0.606 4.425 1.00 0.00 H ATOM 230 HB2 ASN A 14 0.496 0.129 1.545 1.00 0.00 H ATOM 231 HB3 ASN A 14 1.510 0.136 3.007 1.00 0.00 H ATOM 232 HD22 ASN A 14 -0.992 -1.644 1.148 1.00 0.00 H ATOM 233 HD21 ASN A 14 -0.881 -3.157 2.118 1.00 0.00 H ATOM 234 H ASN A 14 -2.160 0.274 1.971 1.00 0.00 H ATOM 235 N PHE A 15 0.592 2.916 3.718 1.00 0.00 N ATOM 236 CA PHE A 15 0.782 4.341 3.448 1.00 0.00 C ATOM 237 C PHE A 15 1.180 4.620 2.022 1.00 0.00 C ATOM 238 O PHE A 15 1.683 3.739 1.343 1.00 0.00 O ATOM 239 CB PHE A 15 1.865 4.994 4.352 1.00 0.00 C ATOM 240 CG PHE A 15 1.297 5.400 5.715 1.00 0.00 C ATOM 241 CD1 PHE A 15 0.373 6.449 5.791 1.00 0.00 C ATOM 242 CD2 PHE A 15 1.698 4.757 6.891 1.00 0.00 C ATOM 243 CE1 PHE A 15 -0.201 6.802 7.011 1.00 0.00 C ATOM 244 CE2 PHE A 15 1.140 5.121 8.116 1.00 0.00 C ATOM 245 CZ PHE A 15 0.175 6.130 8.177 1.00 0.00 C ATOM 246 HA PHE A 15 -0.195 4.775 3.660 1.00 0.00 H ATOM 247 HB2 PHE A 15 2.675 4.281 4.505 1.00 0.00 H ATOM 248 HB3 PHE A 15 2.254 5.881 3.853 1.00 0.00 H ATOM 249 HD2 PHE A 15 2.449 3.969 6.850 1.00 0.00 H ATOM 250 HE2 PHE A 15 1.457 4.617 9.029 1.00 0.00 H ATOM 251 HZ PHE A 15 -0.283 6.392 9.131 1.00 0.00 H ATOM 252 HE1 PHE A 15 -0.942 7.601 7.055 1.00 0.00 H ATOM 253 HD1 PHE A 15 0.100 6.995 4.888 1.00 0.00 H ATOM 254 H PHE A 15 1.139 2.452 4.471 1.00 0.00 H ATOM 255 N ARG A 16 0.965 5.880 1.578 1.00 0.00 N ATOM 256 CA ARG A 16 1.395 6.269 0.240 1.00 0.00 C ATOM 257 C ARG A 16 2.892 6.370 0.163 1.00 0.00 C ATOM 258 O ARG A 16 3.455 5.902 -0.815 1.00 0.00 O ATOM 259 CB ARG A 16 0.717 7.593 -0.189 1.00 0.00 C ATOM 260 CG ARG A 16 1.162 8.025 -1.611 1.00 0.00 C ATOM 261 CD ARG A 16 0.058 8.881 -2.275 1.00 0.00 C ATOM 262 NE ARG A 16 0.549 9.570 -3.465 1.00 0.00 N ATOM 263 CZ ARG A 16 1.199 10.714 -3.435 1.00 1.00 C ATOM 264 NH1 ARG A 16 1.532 11.339 -2.329 1.00 0.00 N ATOM 265 NH2 ARG A 16 1.540 11.263 -4.577 1.00 0.00 N ATOM 266 HA ARG A 16 1.083 5.492 -0.458 1.00 0.00 H ATOM 267 HB2 ARG A 16 -0.364 7.456 -0.182 1.00 0.00 H ATOM 268 HB3 ARG A 16 0.987 8.376 0.520 1.00 0.00 H ATOM 269 HG2 ARG A 16 2.079 8.610 -1.540 1.00 0.00 H ATOM 270 HG3 ARG A 16 1.345 7.138 -2.217 1.00 0.00 H ATOM 271 HD2 ARG A 16 -0.294 9.622 -1.557 1.00 0.00 H ATOM 272 HD3 ARG A 16 -0.770 8.231 -2.559 1.00 0.00 H ATOM 273 HE ARG A 16 0.375 9.131 -4.391 1.00 0.00 H ATOM 274 HH12 ARG A 16 2.046 12.242 -2.376 1.00 0.00 H ATOM 275 HH11 ARG A 16 1.281 10.931 -1.406 1.00 0.00 H ATOM 276 HH22 ARG A 16 2.054 12.167 -4.586 1.00 0.00 H ATOM 277 HH21 ARG A 16 1.296 10.794 -5.473 1.00 0.00 H ATOM 278 H ARG A 16 0.492 6.573 2.193 1.00 0.00 H ATOM 279 N LYS A 17 3.547 6.962 1.187 1.00 0.00 N ATOM 280 CA LYS A 17 5.004 7.026 1.153 1.00 0.00 C ATOM 281 C LYS A 17 5.575 5.654 0.868 1.00 0.00 C ATOM 282 O LYS A 17 6.587 5.562 0.192 1.00 0.00 O ATOM 283 CB LYS A 17 5.584 7.608 2.474 1.00 0.00 C ATOM 284 CG LYS A 17 5.688 6.552 3.605 1.00 0.00 C ATOM 285 CD LYS A 17 6.043 7.203 4.965 1.00 0.00 C ATOM 286 CE LYS A 17 6.580 6.158 5.979 1.00 0.00 C ATOM 287 NZ LYS A 17 8.019 5.882 5.787 1.00 1.00 N ATOM 288 HA LYS A 17 5.296 7.703 0.350 1.00 0.00 H ATOM 289 HB2 LYS A 17 6.580 8.002 2.273 1.00 0.00 H ATOM 290 HB3 LYS A 17 4.936 8.417 2.812 1.00 0.00 H ATOM 291 HG2 LYS A 17 4.731 6.038 3.698 1.00 0.00 H ATOM 292 HG3 LYS A 17 6.463 5.831 3.345 1.00 0.00 H ATOM 293 HD2 LYS A 17 6.806 7.964 4.804 1.00 0.00 H ATOM 294 HD3 LYS A 17 5.148 7.669 5.378 1.00 0.00 H ATOM 295 HE2 LYS A 17 6.024 5.229 5.853 1.00 0.00 H ATOM 296 HE3 LYS A 17 6.427 6.538 6.989 1.00 0.00 H ATOM 297 HZ1 LYS A 17 8.175 5.512 4.828 1.00 0.00 H ATOM 298 HZ2 LYS A 17 8.559 6.762 5.912 1.00 0.00 H ATOM 299 HZ3 LYS A 17 8.332 5.179 6.486 1.00 0.00 H ATOM 300 H LYS A 17 3.020 7.366 1.987 1.00 0.00 H ATOM 301 N ARG A 18 4.934 4.583 1.388 1.00 0.00 N ATOM 302 CA ARG A 18 5.458 3.241 1.170 1.00 0.00 C ATOM 303 C ARG A 18 5.149 2.813 -0.245 1.00 0.00 C ATOM 304 O ARG A 18 3.985 2.634 -0.566 1.00 0.00 O ATOM 305 CB ARG A 18 4.829 2.253 2.189 1.00 0.00 C ATOM 306 CG ARG A 18 5.490 2.436 3.582 1.00 0.00 C ATOM 307 CD ARG A 18 6.671 1.440 3.794 1.00 0.00 C ATOM 308 NE ARG A 18 7.766 1.979 4.600 1.00 0.00 N ATOM 309 CZ ARG A 18 8.821 1.274 4.949 1.00 1.00 C ATOM 310 NH1 ARG A 18 8.970 0.001 4.666 1.00 0.00 N ATOM 311 NH2 ARG A 18 9.786 1.874 5.604 1.00 0.00 N ATOM 312 HA ARG A 18 6.538 3.240 1.316 1.00 0.00 H ATOM 313 HB2 ARG A 18 3.759 2.448 2.268 1.00 0.00 H ATOM 314 HB3 ARG A 18 4.987 1.231 1.846 1.00 0.00 H ATOM 315 HG2 ARG A 18 5.868 3.455 3.663 1.00 0.00 H ATOM 316 HG3 ARG A 18 4.740 2.265 4.355 1.00 0.00 H ATOM 317 HD2 ARG A 18 7.068 1.165 2.817 1.00 0.00 H ATOM 318 HD3 ARG A 18 6.285 0.550 4.291 1.00 0.00 H ATOM 319 HE ARG A 18 7.708 2.969 4.913 1.00 0.00 H ATOM 320 HH12 ARG A 18 9.828 -0.502 4.970 1.00 0.00 H ATOM 321 HH11 ARG A 18 8.230 -0.504 4.138 1.00 0.00 H ATOM 322 HH22 ARG A 18 10.630 1.339 5.891 1.00 0.00 H ATOM 323 HH21 ARG A 18 9.707 2.885 5.836 1.00 0.00 H ATOM 324 H ARG A 18 4.066 4.717 1.944 1.00 0.00 H ATOM 325 N LEU A 19 6.188 2.644 -1.094 1.00 0.00 N ATOM 326 CA LEU A 19 5.964 2.083 -2.422 1.00 0.00 C ATOM 327 C LEU A 19 5.553 0.634 -2.288 1.00 0.00 C ATOM 328 O LEU A 19 4.783 0.183 -3.121 1.00 0.00 O ATOM 329 CB LEU A 19 7.274 2.150 -3.255 1.00 0.00 C ATOM 330 CG LEU A 19 7.689 3.615 -3.577 1.00 0.00 C ATOM 331 CD1 LEU A 19 9.228 3.734 -3.718 1.00 0.00 C ATOM 332 CD2 LEU A 19 7.006 4.118 -4.877 1.00 0.00 C ATOM 333 HA LEU A 19 5.182 2.655 -2.921 1.00 0.00 H ATOM 334 HB2 LEU A 19 8.075 1.674 -2.690 1.00 0.00 H ATOM 335 HB3 LEU A 19 7.123 1.613 -4.192 1.00 0.00 H ATOM 336 HG LEU A 19 7.359 4.238 -2.746 1.00 0.00 H ATOM 337 HD21 LEU A 19 7.301 3.481 -5.711 1.00 0.00 H ATOM 338 HD22 LEU A 19 5.923 4.081 -4.755 1.00 0.00 H ATOM 339 HD23 LEU A 19 7.316 5.144 -5.075 1.00 0.00 H ATOM 340 HD11 LEU A 19 9.702 3.432 -2.784 1.00 0.00 H ATOM 341 HD12 LEU A 19 9.569 3.086 -4.526 1.00 0.00 H ATOM 342 HD13 LEU A 19 9.492 4.767 -3.943 1.00 0.00 H ATOM 343 H LEU A 19 7.148 2.914 -0.800 1.00 0.00 H ATOM 344 N LYS A 20 6.068 -0.096 -1.265 1.00 0.00 N ATOM 345 CA LYS A 20 5.754 -1.517 -1.118 1.00 0.00 C ATOM 346 C LYS A 20 4.825 -1.777 0.036 1.00 0.00 C ATOM 347 O LYS A 20 4.683 -0.934 0.903 1.00 0.00 O ATOM 348 CB LYS A 20 7.043 -2.355 -0.922 1.00 0.00 C ATOM 349 CG LYS A 20 7.659 -2.794 -2.273 1.00 0.00 C ATOM 350 CD LYS A 20 8.985 -3.550 -2.001 1.00 0.00 C ATOM 351 CE LYS A 20 9.415 -4.441 -3.192 1.00 0.00 C ATOM 352 NZ LYS A 20 10.531 -5.323 -2.788 1.00 1.00 N ATOM 353 HA LYS A 20 5.256 -1.817 -2.040 1.00 0.00 H ATOM 354 HB2 LYS A 20 7.774 -1.755 -0.380 1.00 0.00 H ATOM 355 HB3 LYS A 20 6.800 -3.244 -0.340 1.00 0.00 H ATOM 356 HG2 LYS A 20 6.964 -3.451 -2.796 1.00 0.00 H ATOM 357 HG3 LYS A 20 7.858 -1.916 -2.887 1.00 0.00 H ATOM 358 HD2 LYS A 20 9.771 -2.820 -1.809 1.00 0.00 H ATOM 359 HD3 LYS A 20 8.854 -4.181 -1.122 1.00 0.00 H ATOM 360 HE2 LYS A 20 9.736 -3.808 -4.019 1.00 0.00 H ATOM 361 HE3 LYS A 20 8.570 -5.051 -3.510 1.00 0.00 H ATOM 362 HZ1 LYS A 20 11.339 -4.742 -2.486 1.00 0.00 H ATOM 363 HZ2 LYS A 20 10.225 -5.929 -2.000 1.00 0.00 H ATOM 364 HZ3 LYS A 20 10.812 -5.917 -3.595 1.00 0.00 H ATOM 365 H LYS A 20 6.696 0.363 -0.575 1.00 0.00 H ATOM 366 N CYS A 21 4.185 -2.966 0.054 1.00 0.00 N ATOM 367 CA CYS A 21 3.235 -3.251 1.117 1.00 0.00 C ATOM 368 C CYS A 21 4.007 -3.461 2.393 1.00 0.00 C ATOM 369 O CYS A 21 5.162 -3.847 2.310 1.00 0.00 O ATOM 370 CB CYS A 21 2.432 -4.518 0.742 1.00 0.00 C ATOM 371 SG CYS A 21 1.200 -4.859 2.024 1.00 -1.00 S ATOM 372 HA CYS A 21 2.536 -2.426 1.254 1.00 0.00 H ATOM 373 HB2 CYS A 21 3.111 -5.366 0.657 1.00 0.00 H ATOM 374 HB3 CYS A 21 1.929 -4.360 -0.212 1.00 0.00 H ATOM 375 HG CYS A 21 0.340 -3.785 2.130 1.00 0.00 H ATOM 376 H CYS A 21 4.370 -3.672 -0.687 1.00 0.00 H ATOM 377 N PHE A 22 3.380 -3.212 3.567 1.00 0.00 N ATOM 378 CA PHE A 22 4.054 -3.441 4.842 1.00 0.00 C ATOM 379 C PHE A 22 3.474 -4.668 5.502 1.00 0.00 C ATOM 380 O PHE A 22 3.191 -4.653 6.690 1.00 0.00 O ATOM 381 CB PHE A 22 3.908 -2.134 5.657 1.00 0.00 C ATOM 382 CG PHE A 22 4.744 -2.123 6.945 1.00 0.00 C ATOM 383 CD1 PHE A 22 6.142 -2.168 6.880 1.00 0.00 C ATOM 384 CD2 PHE A 22 4.121 -2.051 8.196 1.00 0.00 C ATOM 385 CE1 PHE A 22 6.903 -2.191 8.052 1.00 0.00 C ATOM 386 CE2 PHE A 22 4.884 -2.043 9.367 1.00 0.00 C ATOM 387 CZ PHE A 22 6.275 -2.128 9.296 1.00 0.00 C ATOM 388 HA PHE A 22 5.118 -3.654 4.739 1.00 0.00 H ATOM 389 HB2 PHE A 22 4.225 -1.299 5.032 1.00 0.00 H ATOM 390 HB3 PHE A 22 2.859 -2.008 5.924 1.00 0.00 H ATOM 391 HD2 PHE A 22 3.034 -2.001 8.258 1.00 0.00 H ATOM 392 HE2 PHE A 22 4.392 -1.970 10.337 1.00 0.00 H ATOM 393 HZ PHE A 22 6.869 -2.145 10.210 1.00 0.00 H ATOM 394 HE1 PHE A 22 7.989 -2.258 7.994 1.00 0.00 H ATOM 395 HD1 PHE A 22 6.639 -2.185 5.910 1.00 0.00 H ATOM 396 H PHE A 22 2.404 -2.852 3.561 1.00 0.00 H ATOM 397 N ARG A 23 3.324 -5.743 4.692 1.00 0.00 N ATOM 398 CA ARG A 23 2.896 -7.040 5.209 1.00 0.00 C ATOM 399 C ARG A 23 3.475 -8.106 4.296 1.00 0.00 C ATOM 400 O ARG A 23 4.229 -8.926 4.794 1.00 0.00 O ATOM 401 CB ARG A 23 1.353 -7.172 5.324 1.00 0.00 C ATOM 402 CG ARG A 23 0.974 -8.323 6.303 1.00 0.00 C ATOM 403 CD ARG A 23 -0.341 -9.104 5.985 1.00 0.00 C ATOM 404 NE ARG A 23 -1.560 -8.633 6.648 1.00 0.00 N ATOM 405 CZ ARG A 23 -2.728 -9.225 6.498 1.00 1.00 C ATOM 406 NH1 ARG A 23 -2.910 -10.299 5.764 1.00 0.00 N ATOM 407 NH2 ARG A 23 -3.773 -8.732 7.118 1.00 0.00 N ATOM 408 HA ARG A 23 3.265 -7.157 6.228 1.00 0.00 H ATOM 409 HB2 ARG A 23 0.939 -6.234 5.695 1.00 0.00 H ATOM 410 HB3 ARG A 23 0.937 -7.387 4.340 1.00 0.00 H ATOM 411 HG2 ARG A 23 1.794 -9.041 6.304 1.00 0.00 H ATOM 412 HG3 ARG A 23 0.870 -7.891 7.298 1.00 0.00 H ATOM 413 HD2 ARG A 23 -0.187 -10.143 6.275 1.00 0.00 H ATOM 414 HD3 ARG A 23 -0.507 -9.049 4.909 1.00 0.00 H ATOM 415 HE ARG A 23 -1.501 -7.796 7.263 1.00 0.00 H ATOM 416 HH12 ARG A 23 -3.858 -10.720 5.685 1.00 0.00 H ATOM 417 HH11 ARG A 23 -2.107 -10.728 5.262 1.00 0.00 H ATOM 418 HH22 ARG A 23 -4.703 -9.186 7.012 1.00 0.00 H ATOM 419 HH21 ARG A 23 -3.672 -7.887 7.716 1.00 0.00 H ATOM 420 H ARG A 23 3.519 -5.642 3.675 1.00 0.00 H ATOM 421 N CYS A 24 3.150 -8.107 2.974 1.00 0.00 N ATOM 422 CA CYS A 24 3.746 -9.059 2.035 1.00 0.00 C ATOM 423 C CYS A 24 4.842 -8.450 1.179 1.00 0.00 C ATOM 424 O CYS A 24 5.344 -9.149 0.310 1.00 0.00 O ATOM 425 CB CYS A 24 2.622 -9.656 1.149 1.00 0.00 C ATOM 426 SG CYS A 24 1.751 -8.360 0.193 1.00 -1.00 S ATOM 427 HA CYS A 24 4.229 -9.844 2.617 1.00 0.00 H ATOM 428 HB2 CYS A 24 1.902 -10.167 1.788 1.00 0.00 H ATOM 429 HB3 CYS A 24 3.062 -10.372 0.455 1.00 0.00 H ATOM 430 HG CYS A 24 0.764 -8.943 -0.576 1.00 0.00 H ATOM 431 H CYS A 24 2.460 -7.413 2.622 1.00 0.00 H ATOM 432 N GLY A 25 5.257 -7.175 1.379 1.00 0.00 N ATOM 433 CA GLY A 25 6.338 -6.615 0.571 1.00 0.00 C ATOM 434 C GLY A 25 6.035 -6.509 -0.905 1.00 0.00 C ATOM 435 O GLY A 25 6.955 -6.177 -1.637 1.00 0.00 O ATOM 436 HA3 GLY A 25 7.216 -7.249 0.693 1.00 0.00 H ATOM 437 HA2 GLY A 25 6.559 -5.615 0.945 1.00 0.00 H ATOM 438 H GLY A 25 4.804 -6.592 2.111 1.00 0.00 H ATOM 439 N ALA A 26 4.798 -6.780 -1.379 1.00 0.00 N ATOM 440 CA ALA A 26 4.551 -6.759 -2.814 1.00 0.00 C ATOM 441 C ALA A 26 4.241 -5.352 -3.256 1.00 0.00 C ATOM 442 O ALA A 26 3.440 -4.701 -2.603 1.00 0.00 O ATOM 443 CB ALA A 26 3.362 -7.686 -3.160 1.00 0.00 C ATOM 444 HA ALA A 26 5.442 -7.113 -3.333 1.00 0.00 H ATOM 445 HB1 ALA A 26 3.595 -8.705 -2.851 1.00 0.00 H ATOM 446 HB2 ALA A 26 2.470 -7.341 -2.637 1.00 0.00 H ATOM 447 HB3 ALA A 26 3.186 -7.663 -4.235 1.00 0.00 H ATOM 448 H ALA A 26 4.025 -7.003 -0.720 1.00 0.00 H ATOM 449 N ASP A 27 4.870 -4.861 -4.346 1.00 0.00 N ATOM 450 CA ASP A 27 4.584 -3.506 -4.802 1.00 0.00 C ATOM 451 C ASP A 27 3.144 -3.364 -5.234 1.00 0.00 C ATOM 452 O ASP A 27 2.491 -4.360 -5.504 1.00 0.00 O ATOM 453 CB ASP A 27 5.552 -3.067 -5.931 1.00 0.00 C ATOM 454 CG ASP A 27 5.553 -1.571 -6.104 1.00 0.00 C ATOM 455 OD1 ASP A 27 4.677 -1.053 -6.847 1.00 -0.50 O ATOM 456 OD2 ASP A 27 6.429 -0.902 -5.491 1.00 -0.50 O ATOM 457 HA ASP A 27 4.745 -2.839 -3.955 1.00 0.00 H ATOM 458 HB2 ASP A 27 6.561 -3.396 -5.681 1.00 0.00 H ATOM 459 HB3 ASP A 27 5.241 -3.532 -6.866 1.00 0.00 H ATOM 460 H ASP A 27 5.557 -5.449 -4.859 1.00 0.00 H ATOM 461 N LYS A 28 2.657 -2.106 -5.309 1.00 0.00 N ATOM 462 CA LYS A 28 1.304 -1.851 -5.799 1.00 0.00 C ATOM 463 C LYS A 28 1.105 -2.512 -7.142 1.00 0.00 C ATOM 464 O LYS A 28 -0.010 -2.935 -7.404 1.00 0.00 O ATOM 465 CB LYS A 28 1.086 -0.318 -5.958 1.00 0.00 C ATOM 466 CG LYS A 28 1.037 0.371 -4.564 1.00 0.00 C ATOM 467 CD LYS A 28 1.806 1.717 -4.456 1.00 0.00 C ATOM 468 CE LYS A 28 0.973 2.969 -4.848 1.00 0.00 C ATOM 469 NZ LYS A 28 0.684 3.080 -6.293 1.00 1.00 N ATOM 470 HA LYS A 28 0.590 -2.258 -5.083 1.00 0.00 H ATOM 471 HB2 LYS A 28 1.907 0.103 -6.538 1.00 0.00 H ATOM 472 HB3 LYS A 28 0.145 -0.141 -6.480 1.00 0.00 H ATOM 473 HG2 LYS A 28 -0.008 0.560 -4.319 1.00 0.00 H ATOM 474 HG3 LYS A 28 1.461 -0.318 -3.833 1.00 0.00 H ATOM 475 HD2 LYS A 28 2.138 1.838 -3.425 1.00 0.00 H ATOM 476 HD3 LYS A 28 2.675 1.667 -5.112 1.00 0.00 H ATOM 477 HE2 LYS A 28 1.526 3.857 -4.541 1.00 0.00 H ATOM 478 HE3 LYS A 28 0.025 2.930 -4.312 1.00 0.00 H ATOM 479 HZ1 LYS A 28 1.578 3.132 -6.821 1.00 0.00 H ATOM 480 HZ2 LYS A 28 0.145 2.246 -6.602 1.00 0.00 H ATOM 481 HZ3 LYS A 28 0.126 3.940 -6.469 1.00 0.00 H ATOM 482 H LYS A 28 3.254 -1.307 -5.014 1.00 0.00 H ATOM 483 N PHE A 29 2.160 -2.595 -7.989 1.00 0.00 N ATOM 484 CA PHE A 29 2.006 -3.184 -9.316 1.00 0.00 C ATOM 485 C PHE A 29 2.694 -4.526 -9.390 1.00 0.00 C ATOM 486 O PHE A 29 3.337 -4.816 -10.384 1.00 0.00 O ATOM 487 CB PHE A 29 2.552 -2.146 -10.334 1.00 0.00 C ATOM 488 CG PHE A 29 1.652 -2.057 -11.570 1.00 0.00 C ATOM 489 CD1 PHE A 29 0.395 -1.456 -11.448 1.00 0.00 C ATOM 490 CD2 PHE A 29 2.065 -2.547 -12.813 1.00 0.00 C ATOM 491 CE1 PHE A 29 -0.430 -1.312 -12.565 1.00 0.00 C ATOM 492 CE2 PHE A 29 1.245 -2.391 -13.934 1.00 0.00 C ATOM 493 CZ PHE A 29 0.000 -1.769 -13.809 1.00 0.00 C ATOM 494 HA PHE A 29 0.962 -3.393 -9.550 1.00 0.00 H ATOM 495 HB2 PHE A 29 2.597 -1.168 -9.855 1.00 0.00 H ATOM 496 HB3 PHE A 29 3.554 -2.444 -10.644 1.00 0.00 H ATOM 497 HD2 PHE A 29 3.027 -3.051 -12.908 1.00 0.00 H ATOM 498 HE2 PHE A 29 1.577 -2.755 -14.906 1.00 0.00 H ATOM 499 HZ PHE A 29 -0.635 -1.641 -14.685 1.00 0.00 H ATOM 500 HE1 PHE A 29 -1.409 -0.843 -12.464 1.00 0.00 H ATOM 501 HD1 PHE A 29 0.058 -1.098 -10.475 1.00 0.00 H ATOM 502 H PHE A 29 3.089 -2.235 -7.690 1.00 0.00 H ATOM 503 N ASP A 30 2.548 -5.364 -8.337 1.00 0.00 N ATOM 504 CA ASP A 30 3.165 -6.686 -8.347 1.00 0.00 C ATOM 505 C ASP A 30 2.352 -7.582 -7.410 1.00 0.00 C ATOM 506 O ASP A 30 1.907 -7.137 -6.353 1.00 0.00 O ATOM 507 CB ASP A 30 4.623 -6.562 -7.844 1.00 0.00 C ATOM 508 CG ASP A 30 5.426 -7.831 -7.963 1.00 0.00 C ATOM 509 OD1 ASP A 30 4.831 -8.940 -7.916 1.00 -0.50 O ATOM 510 OD2 ASP A 30 6.674 -7.724 -8.104 1.00 -0.50 O ATOM 511 HA ASP A 30 3.178 -7.112 -9.350 1.00 0.00 H ATOM 512 HB2 ASP A 30 5.121 -5.786 -8.425 1.00 0.00 H ATOM 513 HB3 ASP A 30 4.599 -6.269 -6.794 1.00 0.00 H ATOM 514 H ASP A 30 1.990 -5.062 -7.513 1.00 0.00 H TER 515 ASP A 30 HETATM 516 ZN ZN A 1 0.196 -6.669 0.844 1.00 2.00 ZN HETATM 517 C1 AQN A 2 2.018 1.593 7.932 1.00 -0.02 C HETATM 518 C2 AQN A 2 0.901 1.912 8.710 1.00 0.05 C HETATM 519 C3 AQN A 2 -0.441 2.161 8.059 1.00 0.17 C HETATM 520 O3 AQN A 2 -0.539 2.155 6.843 1.00 -0.36 O HETATM 521 C4 AQN A 2 -1.661 2.425 8.913 1.00 0.05 C HETATM 522 C5 AQN A 2 -2.909 2.628 8.319 1.00 -0.04 C HETATM 523 C6 AQN A 2 -4.038 2.845 9.114 1.00 -0.05 C HETATM 524 C7 AQN A 2 -3.917 2.868 10.506 1.00 -0.05 C HETATM 525 C8 AQN A 2 -2.669 2.679 11.100 1.00 -0.04 C HETATM 526 C9 AQN A 2 -1.542 2.463 10.305 1.00 0.05 C HETATM 527 C10 AQN A 2 -0.189 2.272 10.951 1.00 0.17 C HETATM 528 O10 AQN A 2 -0.082 2.330 12.166 1.00 -0.36 O HETATM 529 C11 AQN A 2 1.032 2.011 10.097 1.00 0.05 C HETATM 530 C12 AQN A 2 2.290 1.865 10.687 1.00 -0.04 C HETATM 531 C13 AQN A 2 3.418 1.645 9.893 1.00 -0.03 C HETATM 532 C14 AQN A 2 3.287 1.518 8.510 1.00 0.06 C HETATM 533 S15 AQN A 2 4.733 1.315 7.494 1.00 -0.16 S HETATM 534 OS1 AQN A 2 5.756 0.626 8.256 1.00 -0.48 O HETATM 535 OS2 AQN A 2 4.312 0.780 6.222 1.00 -0.48 O HETATM 536 OS3 AQN A 2 5.174 2.735 7.284 1.00 -0.48 O HETATM 537 H AQN A 2 4.403 1.572 10.355 1.00 0.07 H HETATM 538 H AQN A 2 2.392 1.923 11.771 1.00 0.07 H HETATM 539 H AQN A 2 -2.574 2.700 12.186 1.00 0.07 H HETATM 540 H AQN A 2 -4.797 3.034 11.127 1.00 0.07 H HETATM 541 H AQN A 2 -5.012 2.996 8.649 1.00 0.07 H HETATM 542 H AQN A 2 -3.003 2.617 7.233 1.00 0.07 H HETATM 543 H AQN A 2 1.897 1.401 6.866 1.00 0.07 H CONECT 1 2 4 5 6 CONECT 2 1 3 7 CONECT 4 1 CONECT 5 1 CONECT 6 1 CONECT 7 2 8 28 CONECT 124 123 128 516 CONECT 171 170 175 516 CONECT 371 370 375 516 CONECT 426 425 430 516 CONECT 516 124 171 371 426 CONECT 517 518 532 543 CONECT 518 517 519 529 CONECT 519 518 520 521 CONECT 520 519 CONECT 521 519 522 526 CONECT 522 521 523 542 CONECT 523 522 524 541 CONECT 524 523 525 540 CONECT 525 524 526 539 CONECT 526 521 525 527 CONECT 527 526 528 529 CONECT 528 527 CONECT 529 518 527 530 CONECT 530 529 531 538 CONECT 531 530 532 537 CONECT 532 517 531 533 CONECT 533 532 534 535 536 CONECT 534 533 CONECT 535 533 CONECT 536 533 CONECT 537 531 CONECT 538 530 CONECT 539 525 CONECT 540 524 CONECT 541 523 CONECT 542 522 CONECT 543 517 MASTER 0 0 0 0 0 0 0 0 542 1 38 3 END
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Structure:
Ligand 2D
Ligand 3D
Protein
Pocket-Ligand
Protein-Ligand
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Related entries of code: 2lk1
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
No similar entries are found!
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
2lk1
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
RNA-binding protein 5
Ligand Name
AQN
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=82uM
Release Year
2011
Protein/NA Sequence
Check fasta file
Primary Reference
(2011) Chembiochem Vol. 12: pp. 2837-2845
Ligand Properties
Formula
C
1
4
H
1
0
O
5
S
Molecular Weight
290.291
Exact Mass
290.025
No. of atoms
30
No. of bonds
32
Polar Surface Area
120.13
LOGP Value
1.70 (
Computed with XLOGP3
)
3.04 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 5
No. of Rotatable Bonds: 0
No. of Nitrogen and Oxygen Atoms: 5
No. of Rings: 3
Canonical SMILES
O=C1c2cc(ccc2C(=O)c2c1cccc2)S(O)(O)O
InChI String
InChI=1S/C14H10O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7,17-19H
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UniProtKB AC
UniProt accession number (AC):
P52756
Entrez Gene ID
NCBI Entrez Gene ID:
10181
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Information of known allosteric effects of PDB entries
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