Browse entries in the PDBbind-CN Database
HEADER 2MNZ_COMPLEX COMPND 2MNZ_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 55 ALA VAL ASP LEU TYR VAL CYS LEU LEU CYS GLY SER GLY SEQRES 2 A 55 ASN ASP GLU ASP ARG LEU LEU LEU CYS ASP GLY CYS ASP SEQRES 3 A 55 ASP SER TYR HIS THR PHE CYS LEU ILE PRO PRO LEU HIS SEQRES 4 A 55 ASP VAL PRO LYS GLY ASP TRP ARG CYS PRO LYS CYS LEU SEQRES 5 A 55 ALA GLN GLU HET ZN A 1 1 HET ZN A 2 1 HET ALA A 58 171 ATOM 1 N ALA A 306 9.994 -11.629 -1.940 1.00 0.00 N ATOM 2 CA ALA A 306 10.399 -10.674 -0.871 1.00 0.00 C ATOM 3 C ALA A 306 9.238 -9.730 -0.559 1.00 0.00 C ATOM 4 O ALA A 306 8.600 -9.197 -1.444 1.00 0.00 O ATOM 5 CB ALA A 306 11.604 -9.856 -1.333 1.00 0.00 C ATOM 6 HN3 ALA A 306 9.739 -11.099 -2.798 1.00 0.00 H ATOM 7 HN2 ALA A 306 9.175 -12.183 -1.616 1.00 0.00 H ATOM 8 HN1 ALA A 306 10.786 -12.269 -2.149 1.00 0.00 H ATOM 9 N VAL A 307 8.959 -9.522 0.695 1.00 0.00 N ATOM 10 CA VAL A 307 7.841 -8.618 1.075 1.00 0.00 C ATOM 11 C VAL A 307 8.170 -7.182 0.652 1.00 0.00 C ATOM 12 O VAL A 307 7.310 -6.443 0.215 1.00 0.00 O ATOM 13 CB VAL A 307 7.646 -8.680 2.590 1.00 0.00 C ATOM 14 CG1 VAL A 307 7.198 -10.087 2.989 1.00 0.00 C ATOM 15 CG2 VAL A 307 8.969 -8.354 3.290 1.00 0.00 C ATOM 16 H VAL A 307 9.520 -9.990 1.435 1.00 0.00 H ATOM 17 N ASP A 308 9.407 -6.783 0.770 1.00 0.00 N ATOM 18 CA ASP A 308 9.788 -5.398 0.366 1.00 0.00 C ATOM 19 C ASP A 308 9.509 -5.209 -1.127 1.00 0.00 C ATOM 20 O ASP A 308 9.182 -4.131 -1.578 1.00 0.00 O ATOM 21 CB ASP A 308 11.276 -5.177 0.643 1.00 0.00 C ATOM 22 CG ASP A 308 11.522 -5.195 2.154 1.00 0.00 C ATOM 23 OD1 ASP A 308 10.553 -5.143 2.892 1.00 0.00 O ATOM 24 OD2 ASP A 308 12.675 -5.263 2.545 1.00 0.00 O ATOM 25 H ASP A 308 10.128 -7.431 1.146 1.00 0.00 H ATOM 26 N LEU A 309 9.644 -6.256 -1.891 1.00 0.00 N ATOM 27 CA LEU A 309 9.398 -6.161 -3.355 1.00 0.00 C ATOM 28 C LEU A 309 8.025 -5.550 -3.626 1.00 0.00 C ATOM 29 O LEU A 309 7.804 -4.938 -4.651 1.00 0.00 O ATOM 30 CB LEU A 309 9.459 -7.563 -3.966 1.00 0.00 C ATOM 31 CG LEU A 309 9.187 -7.480 -5.468 1.00 0.00 C ATOM 32 CD1 LEU A 309 10.282 -6.648 -6.135 1.00 0.00 C ATOM 33 CD2 LEU A 309 9.193 -8.892 -6.058 1.00 0.00 C ATOM 34 H LEU A 309 9.926 -7.166 -1.474 1.00 0.00 H ATOM 35 N TYR A 310 7.093 -5.727 -2.738 1.00 0.00 N ATOM 36 CA TYR A 310 5.737 -5.170 -2.985 1.00 0.00 C ATOM 37 C TYR A 310 5.823 -3.653 -3.162 1.00 0.00 C ATOM 38 O TYR A 310 6.270 -2.937 -2.288 1.00 0.00 O ATOM 39 CB TYR A 310 4.848 -5.481 -1.787 1.00 0.00 C ATOM 40 CG TYR A 310 4.120 -6.781 -2.005 1.00 0.00 C ATOM 41 CD1 TYR A 310 4.836 -7.978 -2.115 1.00 0.00 C ATOM 42 CD2 TYR A 310 2.724 -6.787 -2.090 1.00 0.00 C ATOM 43 CE1 TYR A 310 4.154 -9.184 -2.308 1.00 0.00 C ATOM 44 CE2 TYR A 310 2.042 -7.993 -2.285 1.00 0.00 C ATOM 45 CZ TYR A 310 2.755 -9.192 -2.394 1.00 0.00 C ATOM 46 OH TYR A 310 2.083 -10.382 -2.586 1.00 0.00 O ATOM 47 HH TYR A 310 2.737 -11.124 -2.641 1.00 0.00 H ATOM 48 H TYR A 310 7.294 -6.253 -1.863 1.00 0.00 H ATOM 49 N VAL A 311 5.386 -3.165 -4.293 1.00 0.00 N ATOM 50 CA VAL A 311 5.424 -1.701 -4.553 1.00 0.00 C ATOM 51 C VAL A 311 4.027 -1.215 -4.951 1.00 0.00 C ATOM 52 O VAL A 311 3.209 -1.978 -5.421 1.00 0.00 O ATOM 53 CB VAL A 311 6.413 -1.412 -5.684 1.00 0.00 C ATOM 54 CG1 VAL A 311 7.831 -1.743 -5.216 1.00 0.00 C ATOM 55 CG2 VAL A 311 6.065 -2.283 -6.893 1.00 0.00 C ATOM 56 H VAL A 311 5.008 -3.807 -5.019 1.00 0.00 H ATOM 57 N CYS A 312 3.746 0.047 -4.777 1.00 0.00 N ATOM 58 CA CYS A 312 2.404 0.562 -5.150 1.00 0.00 C ATOM 59 C CYS A 312 2.084 0.076 -6.560 1.00 0.00 C ATOM 60 O CYS A 312 2.750 0.416 -7.518 1.00 0.00 O ATOM 61 CB CYS A 312 2.428 2.090 -5.107 1.00 0.00 C ATOM 62 SG CYS A 312 1.031 2.770 -6.042 1.00 0.00 S ATOM 63 H CYS A 312 4.459 0.690 -4.378 1.00 0.00 H ATOM 64 N LEU A 313 1.083 -0.745 -6.681 1.00 0.00 N ATOM 65 CA LEU A 313 0.721 -1.303 -8.009 1.00 0.00 C ATOM 66 C LEU A 313 0.539 -0.166 -9.018 1.00 0.00 C ATOM 67 O LEU A 313 0.938 -0.270 -10.161 1.00 0.00 O ATOM 68 CB LEU A 313 -0.587 -2.080 -7.866 1.00 0.00 C ATOM 69 CG LEU A 313 -0.588 -3.282 -8.810 1.00 0.00 C ATOM 70 CD1 LEU A 313 0.151 -4.452 -8.147 1.00 0.00 C ATOM 71 CD2 LEU A 313 -2.031 -3.695 -9.103 1.00 0.00 C ATOM 72 H LEU A 313 0.531 -1.013 -5.841 1.00 0.00 H ATOM 73 N LEU A 314 -0.065 0.912 -8.610 1.00 0.00 N ATOM 74 CA LEU A 314 -0.278 2.047 -9.546 1.00 0.00 C ATOM 75 C LEU A 314 1.063 2.708 -9.906 1.00 0.00 C ATOM 76 O LEU A 314 1.320 3.009 -11.054 1.00 0.00 O ATOM 77 CB LEU A 314 -1.232 3.050 -8.891 1.00 0.00 C ATOM 78 CG LEU A 314 -2.508 2.318 -8.455 1.00 0.00 C ATOM 79 CD1 LEU A 314 -3.533 3.314 -7.913 1.00 0.00 C ATOM 80 CD2 LEU A 314 -3.108 1.593 -9.654 1.00 0.00 C ATOM 81 H LEU A 314 -0.399 0.980 -7.627 1.00 0.00 H ATOM 82 N CYS A 315 1.930 2.931 -8.948 1.00 0.00 N ATOM 83 CA CYS A 315 3.248 3.562 -9.277 1.00 0.00 C ATOM 84 C CYS A 315 4.280 2.474 -9.557 1.00 0.00 C ATOM 85 O CYS A 315 4.710 2.276 -10.676 1.00 0.00 O ATOM 86 CB CYS A 315 3.767 4.399 -8.104 1.00 0.00 C ATOM 87 SG CYS A 315 2.591 5.702 -7.693 1.00 0.00 S ATOM 88 H CYS A 315 1.704 2.672 -7.967 1.00 0.00 H ATOM 89 N GLY A 316 4.693 1.788 -8.530 1.00 0.00 N ATOM 90 CA GLY A 316 5.715 0.723 -8.694 1.00 0.00 C ATOM 91 C GLY A 316 7.020 1.179 -8.037 1.00 0.00 C ATOM 92 O GLY A 316 8.030 0.509 -8.106 1.00 0.00 O ATOM 93 H GLY A 316 4.304 1.988 -7.587 1.00 0.00 H ATOM 94 N SER A 317 7.002 2.318 -7.392 1.00 0.00 N ATOM 95 CA SER A 317 8.239 2.816 -6.722 1.00 0.00 C ATOM 96 C SER A 317 8.336 2.201 -5.325 1.00 0.00 C ATOM 97 O SER A 317 9.411 1.946 -4.824 1.00 0.00 O ATOM 98 CB SER A 317 8.179 4.340 -6.608 1.00 0.00 C ATOM 99 OG SER A 317 8.002 4.901 -7.902 1.00 0.00 O ATOM 100 HG SER A 317 7.963 5.888 -7.830 1.00 0.00 H ATOM 101 H SER A 317 6.126 2.876 -7.346 1.00 0.00 H ATOM 102 N GLY A 318 7.217 1.946 -4.705 1.00 0.00 N ATOM 103 CA GLY A 318 7.223 1.330 -3.346 1.00 0.00 C ATOM 104 C GLY A 318 8.294 1.967 -2.457 1.00 0.00 C ATOM 105 O GLY A 318 8.686 1.403 -1.455 1.00 0.00 O ATOM 106 H GLY A 318 6.311 2.174 -5.163 1.00 0.00 H ATOM 107 N ASN A 319 8.779 3.126 -2.802 1.00 0.00 N ATOM 108 CA ASN A 319 9.823 3.756 -1.958 1.00 0.00 C ATOM 109 C ASN A 319 9.179 4.584 -0.848 1.00 0.00 C ATOM 110 O ASN A 319 9.784 4.822 0.178 1.00 0.00 O ATOM 111 CB ASN A 319 10.687 4.661 -2.832 1.00 0.00 C ATOM 112 CG ASN A 319 10.000 6.018 -2.996 1.00 0.00 C ATOM 113 OD1 ASN A 319 10.255 6.936 -2.240 1.00 0.00 O ATOM 114 ND2 ASN A 319 9.133 6.185 -3.955 1.00 0.00 N ATOM 115 HD22 ASN A 319 8.915 5.400 -4.601 1.00 0.00 H ATOM 116 HD21 ASN A 319 8.659 7.103 -4.074 1.00 0.00 H ATOM 117 H ASN A 319 8.438 3.604 -3.660 1.00 0.00 H ATOM 118 N ASP A 320 7.962 5.017 -1.033 1.00 0.00 N ATOM 119 CA ASP A 320 7.295 5.829 0.029 1.00 0.00 C ATOM 120 C ASP A 320 6.944 4.922 1.208 1.00 0.00 C ATOM 121 O ASP A 320 5.829 4.457 1.343 1.00 0.00 O ATOM 122 CB ASP A 320 6.022 6.462 -0.529 1.00 0.00 C ATOM 123 CG ASP A 320 6.385 7.445 -1.643 1.00 0.00 C ATOM 124 OD1 ASP A 320 7.549 7.798 -1.739 1.00 0.00 O ATOM 125 OD2 ASP A 320 5.494 7.827 -2.383 1.00 0.00 O ATOM 126 H ASP A 320 7.458 4.798 -1.916 1.00 0.00 H ATOM 127 N GLU A 321 7.899 4.661 2.054 1.00 0.00 N ATOM 128 CA GLU A 321 7.656 3.778 3.227 1.00 0.00 C ATOM 129 C GLU A 321 6.464 4.272 4.055 1.00 0.00 C ATOM 130 O GLU A 321 5.703 3.492 4.592 1.00 0.00 O ATOM 131 CB GLU A 321 8.913 3.774 4.103 1.00 0.00 C ATOM 132 CG GLU A 321 9.095 5.147 4.749 1.00 0.00 C ATOM 133 CD GLU A 321 10.432 5.187 5.492 1.00 0.00 C ATOM 134 OE1 GLU A 321 11.081 4.156 5.558 1.00 0.00 O ATOM 135 OE2 GLU A 321 10.781 6.247 5.984 1.00 0.00 O ATOM 136 H GLU A 321 8.842 5.074 1.908 1.00 0.00 H ATOM 137 N ASP A 322 6.315 5.556 4.196 1.00 0.00 N ATOM 138 CA ASP A 322 5.199 6.091 5.028 1.00 0.00 C ATOM 139 C ASP A 322 3.848 6.040 4.301 1.00 0.00 C ATOM 140 O ASP A 322 2.813 6.031 4.938 1.00 0.00 O ATOM 141 CB ASP A 322 5.505 7.544 5.401 1.00 0.00 C ATOM 142 CG ASP A 322 6.724 7.590 6.324 1.00 0.00 C ATOM 143 OD1 ASP A 322 7.041 6.566 6.906 1.00 0.00 O ATOM 144 OD2 ASP A 322 7.317 8.651 6.438 1.00 0.00 O ATOM 145 H ASP A 322 6.974 6.210 3.728 1.00 0.00 H ATOM 146 N ARG A 323 3.827 6.052 2.991 1.00 0.00 N ATOM 147 CA ARG A 323 2.508 6.058 2.282 1.00 0.00 C ATOM 148 C ARG A 323 2.185 4.708 1.635 1.00 0.00 C ATOM 149 O ARG A 323 1.060 4.471 1.243 1.00 0.00 O ATOM 150 CB ARG A 323 2.526 7.145 1.210 1.00 0.00 C ATOM 151 CG ARG A 323 2.905 8.484 1.852 1.00 0.00 C ATOM 152 CD ARG A 323 1.841 8.877 2.877 1.00 0.00 C ATOM 153 NE ARG A 323 1.885 10.350 3.098 1.00 0.00 N ATOM 154 CZ ARG A 323 1.161 10.891 4.038 1.00 0.00 C ATOM 155 NH1 ARG A 323 0.397 10.141 4.785 1.00 0.00 N ATOM 156 NH2 ARG A 323 1.198 12.181 4.232 1.00 0.00 N ATOM 157 HE ARG A 323 2.493 10.947 2.502 1.00 0.00 H ATOM 158 HH12 ARG A 323 -0.181 10.571 5.535 1.00 0.00 H ATOM 159 HH11 ARG A 323 0.366 9.113 4.630 1.00 0.00 H ATOM 160 HH22 ARG A 323 0.620 12.611 4.982 1.00 0.00 H ATOM 161 HH21 ARG A 323 1.806 12.779 3.636 1.00 0.00 H ATOM 162 H ARG A 323 4.715 6.057 2.450 1.00 0.00 H ATOM 163 N LEU A 324 3.130 3.825 1.498 1.00 0.00 N ATOM 164 CA LEU A 324 2.806 2.528 0.853 1.00 0.00 C ATOM 165 C LEU A 324 2.023 1.642 1.825 1.00 0.00 C ATOM 166 O LEU A 324 2.552 1.189 2.823 1.00 0.00 O ATOM 167 CB LEU A 324 4.111 1.836 0.481 1.00 0.00 C ATOM 168 CG LEU A 324 3.872 0.801 -0.615 1.00 0.00 C ATOM 169 CD1 LEU A 324 2.783 -0.184 -0.189 1.00 0.00 C ATOM 170 CD2 LEU A 324 3.441 1.501 -1.902 1.00 0.00 C ATOM 171 H LEU A 324 4.094 4.024 1.834 1.00 0.00 H ATOM 172 N LEU A 325 0.774 1.368 1.529 1.00 0.00 N ATOM 173 CA LEU A 325 -0.026 0.486 2.426 1.00 0.00 C ATOM 174 C LEU A 325 -0.288 -0.832 1.695 1.00 0.00 C ATOM 175 O LEU A 325 -0.699 -0.844 0.551 1.00 0.00 O ATOM 176 CB LEU A 325 -1.372 1.130 2.799 1.00 0.00 C ATOM 177 CG LEU A 325 -1.560 2.469 2.088 1.00 0.00 C ATOM 178 CD1 LEU A 325 -2.067 2.206 0.677 1.00 0.00 C ATOM 179 CD2 LEU A 325 -2.595 3.297 2.843 1.00 0.00 C ATOM 180 H LEU A 325 0.343 1.766 0.670 1.00 0.00 H ATOM 181 N LEU A 326 -0.052 -1.942 2.335 1.00 0.00 N ATOM 182 CA LEU A 326 -0.287 -3.249 1.661 1.00 0.00 C ATOM 183 C LEU A 326 -1.672 -3.780 2.032 1.00 0.00 C ATOM 184 O LEU A 326 -2.006 -3.916 3.195 1.00 0.00 O ATOM 185 CB LEU A 326 0.793 -4.240 2.099 1.00 0.00 C ATOM 186 CG LEU A 326 0.415 -5.659 1.668 1.00 0.00 C ATOM 187 CD1 LEU A 326 1.647 -6.363 1.093 1.00 0.00 C ATOM 188 CD2 LEU A 326 -0.089 -6.436 2.887 1.00 0.00 C ATOM 189 H LEU A 326 0.299 -1.915 3.313 1.00 0.00 H ATOM 190 N CYS A 327 -2.474 -4.079 1.036 1.00 0.00 N ATOM 191 CA CYS A 327 -3.846 -4.607 1.294 1.00 0.00 C ATOM 192 C CYS A 327 -3.757 -6.112 1.499 1.00 0.00 C ATOM 193 O CYS A 327 -3.283 -6.841 0.643 1.00 0.00 O ATOM 194 CB CYS A 327 -4.725 -4.299 0.080 1.00 0.00 C ATOM 195 SG CYS A 327 -6.147 -5.441 -0.005 1.00 0.00 S ATOM 196 H CYS A 327 -2.150 -3.946 0.057 1.00 0.00 H ATOM 197 N ASP A 328 -4.201 -6.574 2.632 1.00 0.00 N ATOM 198 CA ASP A 328 -4.146 -8.030 2.930 1.00 0.00 C ATOM 199 C ASP A 328 -5.306 -8.751 2.246 1.00 0.00 C ATOM 200 O ASP A 328 -5.186 -9.887 1.833 1.00 0.00 O ATOM 201 CB ASP A 328 -4.240 -8.234 4.441 1.00 0.00 C ATOM 202 CG ASP A 328 -2.996 -7.655 5.117 1.00 0.00 C ATOM 203 OD1 ASP A 328 -2.016 -7.437 4.424 1.00 0.00 O ATOM 204 OD2 ASP A 328 -3.043 -7.439 6.317 1.00 0.00 O ATOM 205 H ASP A 328 -4.598 -5.919 3.335 1.00 0.00 H ATOM 206 N GLY A 329 -6.434 -8.109 2.144 1.00 0.00 N ATOM 207 CA GLY A 329 -7.605 -8.766 1.512 1.00 0.00 C ATOM 208 C GLY A 329 -7.270 -9.177 0.080 1.00 0.00 C ATOM 209 O GLY A 329 -7.338 -10.338 -0.274 1.00 0.00 O ATOM 210 H GLY A 329 -6.514 -7.137 2.505 1.00 0.00 H ATOM 211 N CYS A 330 -6.921 -8.239 -0.754 1.00 0.00 N ATOM 212 CA CYS A 330 -6.597 -8.590 -2.163 1.00 0.00 C ATOM 213 C CYS A 330 -5.467 -7.703 -2.703 1.00 0.00 C ATOM 214 O CYS A 330 -4.381 -8.172 -2.975 1.00 0.00 O ATOM 215 CB CYS A 330 -7.852 -8.445 -3.026 1.00 0.00 C ATOM 216 SG CYS A 330 -8.389 -6.718 -3.103 1.00 0.00 S ATOM 217 H CYS A 330 -6.869 -7.250 -0.437 1.00 0.00 H ATOM 218 N ASP A 331 -5.717 -6.432 -2.872 1.00 0.00 N ATOM 219 CA ASP A 331 -4.670 -5.523 -3.407 1.00 0.00 C ATOM 220 C ASP A 331 -3.324 -5.862 -2.771 1.00 0.00 C ATOM 221 O ASP A 331 -3.244 -6.319 -1.648 1.00 0.00 O ATOM 222 CB ASP A 331 -5.048 -4.070 -3.096 1.00 0.00 C ATOM 223 CG ASP A 331 -5.740 -3.426 -4.303 1.00 0.00 C ATOM 224 OD1 ASP A 331 -6.048 -4.138 -5.246 1.00 0.00 O ATOM 225 OD2 ASP A 331 -5.963 -2.227 -4.257 1.00 0.00 O ATOM 226 H ASP A 331 -6.655 -6.054 -2.631 1.00 0.00 H ATOM 227 N ASP A 332 -2.271 -5.671 -3.505 1.00 0.00 N ATOM 228 CA ASP A 332 -0.920 -5.997 -2.988 1.00 0.00 C ATOM 229 C ASP A 332 -0.285 -4.773 -2.334 1.00 0.00 C ATOM 230 O ASP A 332 -0.061 -4.741 -1.142 1.00 0.00 O ATOM 231 CB ASP A 332 -0.056 -6.440 -4.170 1.00 0.00 C ATOM 232 CG ASP A 332 -0.366 -7.897 -4.520 1.00 0.00 C ATOM 233 OD1 ASP A 332 -1.139 -8.507 -3.800 1.00 0.00 O ATOM 234 OD2 ASP A 332 0.175 -8.377 -5.502 1.00 0.00 O ATOM 235 H ASP A 332 -2.376 -5.286 -4.465 1.00 0.00 H ATOM 236 N SER A 333 0.011 -3.767 -3.103 1.00 0.00 N ATOM 237 CA SER A 333 0.643 -2.555 -2.521 1.00 0.00 C ATOM 238 C SER A 333 0.047 -1.300 -3.154 1.00 0.00 C ATOM 239 O SER A 333 -0.174 -1.239 -4.348 1.00 0.00 O ATOM 240 CB SER A 333 2.142 -2.611 -2.783 1.00 0.00 C ATOM 241 OG SER A 333 2.387 -3.451 -3.904 1.00 0.00 O ATOM 242 HG SER A 333 1.923 -3.084 -4.698 1.00 0.00 H ATOM 243 H SER A 333 -0.194 -3.811 -4.122 1.00 0.00 H ATOM 244 N TYR A 334 -0.227 -0.303 -2.360 1.00 0.00 N ATOM 245 CA TYR A 334 -0.823 0.942 -2.907 1.00 0.00 C ATOM 246 C TYR A 334 -0.403 2.137 -2.051 1.00 0.00 C ATOM 247 O TYR A 334 0.050 1.988 -0.935 1.00 0.00 O ATOM 248 CB TYR A 334 -2.353 0.824 -2.877 1.00 0.00 C ATOM 249 CG TYR A 334 -2.829 -0.072 -3.997 1.00 0.00 C ATOM 250 CD1 TYR A 334 -2.752 -1.466 -3.871 1.00 0.00 C ATOM 251 CD2 TYR A 334 -3.347 0.496 -5.165 1.00 0.00 C ATOM 252 CE1 TYR A 334 -3.189 -2.289 -4.918 1.00 0.00 C ATOM 253 CE2 TYR A 334 -3.783 -0.325 -6.210 1.00 0.00 C ATOM 254 CZ TYR A 334 -3.702 -1.717 -6.088 1.00 0.00 C ATOM 255 OH TYR A 334 -4.133 -2.527 -7.120 1.00 0.00 O ATOM 256 HH TYR A 334 -4.005 -3.476 -6.869 1.00 0.00 H ATOM 257 H TYR A 334 -0.028 -0.380 -1.342 1.00 0.00 H ATOM 258 N HIS A 335 -0.575 3.323 -2.560 1.00 0.00 N ATOM 259 CA HIS A 335 -0.229 4.536 -1.777 1.00 0.00 C ATOM 260 C HIS A 335 -1.526 5.163 -1.271 1.00 0.00 C ATOM 261 O HIS A 335 -2.549 5.094 -1.922 1.00 0.00 O ATOM 262 CB HIS A 335 0.464 5.559 -2.672 1.00 0.00 C ATOM 263 CG HIS A 335 1.912 5.220 -2.839 1.00 0.00 C ATOM 264 ND1 HIS A 335 2.491 5.049 -4.090 1.00 0.00 N ATOM 265 CD2 HIS A 335 2.912 5.004 -1.926 1.00 0.00 C ATOM 266 CE1 HIS A 335 3.785 4.736 -3.890 1.00 0.00 C ATOM 267 NE2 HIS A 335 4.088 4.700 -2.594 1.00 0.00 N ATOM 268 H HIS A 335 -0.958 3.421 -3.522 1.00 0.00 H ATOM 269 N THR A 336 -1.498 5.781 -0.129 1.00 0.00 N ATOM 270 CA THR A 336 -2.742 6.411 0.382 1.00 0.00 C ATOM 271 C THR A 336 -3.281 7.391 -0.667 1.00 0.00 C ATOM 272 O THR A 336 -4.475 7.567 -0.809 1.00 0.00 O ATOM 273 CB THR A 336 -2.443 7.161 1.689 1.00 0.00 C ATOM 274 OG1 THR A 336 -3.665 7.538 2.300 1.00 0.00 O ATOM 275 CG2 THR A 336 -1.611 8.414 1.403 1.00 0.00 C ATOM 276 HG1 THR A 336 -4.171 8.127 1.686 1.00 0.00 H ATOM 277 H THR A 336 -0.616 5.834 0.420 1.00 0.00 H ATOM 278 N PHE A 337 -2.409 8.043 -1.394 1.00 0.00 N ATOM 279 CA PHE A 337 -2.872 9.026 -2.416 1.00 0.00 C ATOM 280 C PHE A 337 -3.213 8.344 -3.746 1.00 0.00 C ATOM 281 O PHE A 337 -3.993 8.857 -4.523 1.00 0.00 O ATOM 282 CB PHE A 337 -1.785 10.081 -2.643 1.00 0.00 C ATOM 283 CG PHE A 337 -0.432 9.422 -2.794 1.00 0.00 C ATOM 284 CD1 PHE A 337 0.006 8.988 -4.054 1.00 0.00 C ATOM 285 CD2 PHE A 337 0.392 9.257 -1.673 1.00 0.00 C ATOM 286 CE1 PHE A 337 1.268 8.390 -4.188 1.00 0.00 C ATOM 287 CE2 PHE A 337 1.651 8.658 -1.810 1.00 0.00 C ATOM 288 CZ PHE A 337 2.088 8.225 -3.067 1.00 0.00 C ATOM 289 H PHE A 337 -1.392 7.875 -1.259 1.00 0.00 H ATOM 290 N CYS A 338 -2.643 7.206 -4.029 1.00 0.00 N ATOM 291 CA CYS A 338 -2.955 6.532 -5.319 1.00 0.00 C ATOM 292 C CYS A 338 -4.267 5.765 -5.191 1.00 0.00 C ATOM 293 O CYS A 338 -4.729 5.140 -6.126 1.00 0.00 O ATOM 294 CB CYS A 338 -1.834 5.560 -5.654 1.00 0.00 C ATOM 295 SG CYS A 338 -0.310 6.478 -5.940 1.00 0.00 S ATOM 296 H CYS A 338 -1.976 6.773 -3.359 1.00 0.00 H ATOM 297 N LEU A 339 -4.856 5.792 -4.035 1.00 0.00 N ATOM 298 CA LEU A 339 -6.125 5.051 -3.824 1.00 0.00 C ATOM 299 C LEU A 339 -7.323 6.000 -3.926 1.00 0.00 C ATOM 300 O LEU A 339 -7.787 6.336 -4.998 1.00 0.00 O ATOM 301 CB LEU A 339 -6.076 4.436 -2.427 1.00 0.00 C ATOM 302 CG LEU A 339 -5.422 3.065 -2.509 1.00 0.00 C ATOM 303 CD1 LEU A 339 -4.681 2.788 -1.210 1.00 0.00 C ATOM 304 CD2 LEU A 339 -6.497 2.003 -2.717 1.00 0.00 C ATOM 305 H LEU A 339 -4.437 6.335 -3.253 1.00 0.00 H ATOM 306 N ILE A 340 -7.804 6.432 -2.802 1.00 0.00 N ATOM 307 CA ILE A 340 -8.957 7.367 -2.750 1.00 0.00 C ATOM 308 C ILE A 340 -8.467 8.572 -1.949 1.00 0.00 C ATOM 309 O ILE A 340 -7.375 8.505 -1.424 1.00 0.00 O ATOM 310 CB ILE A 340 -10.119 6.654 -2.036 1.00 0.00 C ATOM 311 CG1 ILE A 340 -10.157 7.068 -0.564 1.00 0.00 C ATOM 312 CG2 ILE A 340 -9.908 5.141 -2.119 1.00 0.00 C ATOM 313 CD1 ILE A 340 -11.130 6.165 0.196 1.00 0.00 C ATOM 314 H ILE A 340 -7.370 6.115 -1.912 1.00 0.00 H ATOM 315 N PRO A 341 -9.215 9.657 -1.834 1.00 0.00 N ATOM 316 CA PRO A 341 -8.760 10.831 -1.056 1.00 0.00 C ATOM 317 C PRO A 341 -7.739 10.390 0.008 1.00 0.00 C ATOM 318 O PRO A 341 -8.068 9.626 0.893 1.00 0.00 O ATOM 319 CB PRO A 341 -10.065 11.317 -0.437 1.00 0.00 C ATOM 320 CG PRO A 341 -11.124 10.990 -1.456 1.00 0.00 C ATOM 321 CD PRO A 341 -10.542 9.920 -2.403 1.00 0.00 C ATOM 322 N PRO A 342 -6.491 10.786 -0.119 1.00 0.00 N ATOM 323 CA PRO A 342 -5.423 10.327 0.801 1.00 0.00 C ATOM 324 C PRO A 342 -5.900 10.119 2.236 1.00 0.00 C ATOM 325 O PRO A 342 -6.540 10.968 2.825 1.00 0.00 O ATOM 326 CB PRO A 342 -4.388 11.442 0.731 1.00 0.00 C ATOM 327 CG PRO A 342 -4.542 12.053 -0.626 1.00 0.00 C ATOM 328 CD PRO A 342 -5.953 11.718 -1.129 1.00 0.00 C ATOM 329 N LEU A 343 -5.568 8.991 2.806 1.00 0.00 N ATOM 330 CA LEU A 343 -5.971 8.716 4.209 1.00 0.00 C ATOM 331 C LEU A 343 -5.100 9.554 5.143 1.00 0.00 C ATOM 332 O LEU A 343 -4.062 10.052 4.751 1.00 0.00 O ATOM 333 CB LEU A 343 -5.773 7.230 4.518 1.00 0.00 C ATOM 334 CG LEU A 343 -6.848 6.399 3.813 1.00 0.00 C ATOM 335 CD1 LEU A 343 -6.866 6.721 2.316 1.00 0.00 C ATOM 336 CD2 LEU A 343 -6.534 4.914 3.998 1.00 0.00 C ATOM 337 H LEU A 343 -5.020 8.284 2.276 1.00 0.00 H ATOM 338 N HIS A 344 -5.504 9.722 6.370 1.00 0.00 N ATOM 339 CA HIS A 344 -4.683 10.537 7.306 1.00 0.00 C ATOM 340 C HIS A 344 -3.317 9.876 7.475 1.00 0.00 C ATOM 341 O HIS A 344 -2.298 10.535 7.529 1.00 0.00 O ATOM 342 CB HIS A 344 -5.384 10.622 8.664 1.00 0.00 C ATOM 343 CG HIS A 344 -5.442 9.254 9.284 1.00 0.00 C ATOM 344 ND1 HIS A 344 -4.649 8.897 10.365 1.00 0.00 N ATOM 345 CD2 HIS A 344 -6.192 8.141 8.986 1.00 0.00 C ATOM 346 CE1 HIS A 344 -4.937 7.619 10.677 1.00 0.00 C ATOM 347 NE2 HIS A 344 -5.870 7.117 9.867 1.00 0.00 N ATOM 348 H HIS A 344 -6.393 9.290 6.693 1.00 0.00 H ATOM 349 N ASP A 345 -3.288 8.576 7.543 1.00 0.00 N ATOM 350 CA ASP A 345 -1.986 7.869 7.693 1.00 0.00 C ATOM 351 C ASP A 345 -2.156 6.401 7.310 1.00 0.00 C ATOM 352 O ASP A 345 -3.244 5.944 7.032 1.00 0.00 O ATOM 353 CB ASP A 345 -1.504 7.966 9.141 1.00 0.00 C ATOM 354 CG ASP A 345 -0.011 7.635 9.203 1.00 0.00 C ATOM 355 OD1 ASP A 345 0.580 7.455 8.152 1.00 0.00 O ATOM 356 OD2 ASP A 345 0.515 7.567 10.302 1.00 0.00 O ATOM 357 H ASP A 345 -4.173 8.032 7.493 1.00 0.00 H ATOM 358 N VAL A 346 -1.083 5.660 7.293 1.00 0.00 N ATOM 359 CA VAL A 346 -1.175 4.219 6.930 1.00 0.00 C ATOM 360 C VAL A 346 -1.795 3.432 8.101 1.00 0.00 C ATOM 361 O VAL A 346 -1.213 3.356 9.165 1.00 0.00 O ATOM 362 CB VAL A 346 0.231 3.684 6.655 1.00 0.00 C ATOM 363 CG1 VAL A 346 0.637 4.020 5.220 1.00 0.00 C ATOM 364 CG2 VAL A 346 1.222 4.330 7.628 1.00 0.00 C ATOM 365 H VAL A 346 -0.161 6.077 7.534 1.00 0.00 H ATOM 366 N PRO A 347 -2.958 2.843 7.919 1.00 0.00 N ATOM 367 CA PRO A 347 -3.631 2.054 8.995 1.00 0.00 C ATOM 368 C PRO A 347 -2.666 1.099 9.712 1.00 0.00 C ATOM 369 O PRO A 347 -1.661 0.690 9.168 1.00 0.00 O ATOM 370 CB PRO A 347 -4.709 1.275 8.247 1.00 0.00 C ATOM 371 CG PRO A 347 -5.044 2.119 7.064 1.00 0.00 C ATOM 372 CD PRO A 347 -3.767 2.866 6.685 1.00 0.00 C ATOM 373 N LYS A 348 -2.961 0.765 10.941 1.00 0.00 N ATOM 374 CA LYS A 348 -2.064 -0.132 11.724 1.00 0.00 C ATOM 375 C LYS A 348 -2.249 -1.599 11.320 1.00 0.00 C ATOM 376 O LYS A 348 -2.035 -2.493 12.116 1.00 0.00 O ATOM 377 CB LYS A 348 -2.384 0.024 13.209 1.00 0.00 C ATOM 378 CG LYS A 348 -2.070 1.455 13.653 1.00 0.00 C ATOM 379 CD LYS A 348 -2.282 1.580 15.162 1.00 0.00 C ATOM 380 CE LYS A 348 -2.084 3.037 15.588 1.00 0.00 C ATOM 381 NZ LYS A 348 -3.205 3.866 15.060 1.00 0.00 N ATOM 382 HZ1 LYS A 348 -3.219 3.807 14.022 1.00 0.00 H ATOM 383 HZ2 LYS A 348 -4.106 3.512 15.441 1.00 0.00 H ATOM 384 HZ3 LYS A 348 -3.069 4.855 15.350 1.00 0.00 H ATOM 385 H LYS A 348 -3.832 1.129 11.378 1.00 0.00 H ATOM 386 N GLY A 349 -2.625 -1.864 10.099 1.00 0.00 N ATOM 387 CA GLY A 349 -2.797 -3.284 9.668 1.00 0.00 C ATOM 388 C GLY A 349 -4.281 -3.660 9.634 1.00 0.00 C ATOM 389 O GLY A 349 -4.629 -4.780 9.326 1.00 0.00 O ATOM 390 H GLY A 349 -2.804 -1.090 9.428 1.00 0.00 H ATOM 391 N ASP A 350 -5.156 -2.738 9.941 1.00 0.00 N ATOM 392 CA ASP A 350 -6.613 -3.058 9.923 1.00 0.00 C ATOM 393 C ASP A 350 -7.307 -2.232 8.837 1.00 0.00 C ATOM 394 O ASP A 350 -8.057 -1.320 9.121 1.00 0.00 O ATOM 395 CB ASP A 350 -7.225 -2.721 11.285 1.00 0.00 C ATOM 396 CG ASP A 350 -8.685 -3.172 11.314 1.00 0.00 C ATOM 397 OD1 ASP A 350 -9.112 -3.796 10.356 1.00 0.00 O ATOM 398 OD2 ASP A 350 -9.353 -2.886 12.294 1.00 0.00 O ATOM 399 H ASP A 350 -4.836 -1.782 10.198 1.00 0.00 H ATOM 400 N TRP A 351 -7.060 -2.544 7.595 1.00 0.00 N ATOM 401 CA TRP A 351 -7.707 -1.777 6.494 1.00 0.00 C ATOM 402 C TRP A 351 -7.772 -2.635 5.230 1.00 0.00 C ATOM 403 O TRP A 351 -7.150 -3.674 5.133 1.00 0.00 O ATOM 404 CB TRP A 351 -6.900 -0.512 6.222 1.00 0.00 C ATOM 405 CG TRP A 351 -7.011 -0.118 4.783 1.00 0.00 C ATOM 406 CD1 TRP A 351 -7.975 0.677 4.260 1.00 0.00 C ATOM 407 CD2 TRP A 351 -6.133 -0.474 3.678 1.00 0.00 C ATOM 408 NE1 TRP A 351 -7.739 0.830 2.903 1.00 0.00 N ATOM 409 CE2 TRP A 351 -6.613 0.139 2.498 1.00 0.00 C ATOM 410 CE3 TRP A 351 -4.977 -1.263 3.589 1.00 0.00 C ATOM 411 CZ2 TRP A 351 -5.960 -0.025 1.274 1.00 0.00 C ATOM 412 CZ3 TRP A 351 -4.322 -1.429 2.361 1.00 0.00 C ATOM 413 CH2 TRP A 351 -4.811 -0.810 1.207 1.00 0.00 C ATOM 414 HE1 TRP A 351 -8.336 1.396 2.267 1.00 0.00 H ATOM 415 H TRP A 351 -6.412 -3.327 7.374 1.00 0.00 H ATOM 416 N ARG A 352 -8.528 -2.202 4.262 1.00 0.00 N ATOM 417 CA ARG A 352 -8.659 -2.970 3.000 1.00 0.00 C ATOM 418 C ARG A 352 -8.767 -1.991 1.825 1.00 0.00 C ATOM 419 O ARG A 352 -9.133 -0.846 2.000 1.00 0.00 O ATOM 420 CB ARG A 352 -9.924 -3.823 3.073 1.00 0.00 C ATOM 421 CG ARG A 352 -9.794 -4.838 4.208 1.00 0.00 C ATOM 422 CD ARG A 352 -11.054 -5.700 4.252 1.00 0.00 C ATOM 423 NE ARG A 352 -11.021 -6.698 3.145 1.00 0.00 N ATOM 424 CZ ARG A 352 -10.495 -7.878 3.338 1.00 0.00 C ATOM 425 NH1 ARG A 352 -9.957 -8.177 4.490 1.00 0.00 N ATOM 426 NH2 ARG A 352 -10.498 -8.758 2.374 1.00 0.00 N ATOM 427 HE ARG A 352 -11.418 -6.454 2.215 1.00 0.00 H ATOM 428 HH12 ARG A 352 -9.539 -9.117 4.640 1.00 0.00 H ATOM 429 HH11 ARG A 352 -9.947 -7.475 5.257 1.00 0.00 H ATOM 430 HH22 ARG A 352 -10.080 -9.698 2.527 1.00 0.00 H ATOM 431 HH21 ARG A 352 -10.919 -8.519 1.453 1.00 0.00 H ATOM 432 H ARG A 352 -9.046 -1.307 4.375 1.00 0.00 H ATOM 433 N CYS A 353 -8.459 -2.425 0.633 1.00 0.00 N ATOM 434 CA CYS A 353 -8.557 -1.506 -0.534 1.00 0.00 C ATOM 435 C CYS A 353 -9.955 -1.642 -1.161 1.00 0.00 C ATOM 436 O CYS A 353 -10.711 -2.518 -0.791 1.00 0.00 O ATOM 437 CB CYS A 353 -7.479 -1.860 -1.558 1.00 0.00 C ATOM 438 SG CYS A 353 -8.084 -3.167 -2.642 1.00 0.00 S ATOM 439 H CYS A 353 -8.147 -3.408 0.499 1.00 0.00 H ATOM 440 N PRO A 354 -10.314 -0.781 -2.085 1.00 0.00 N ATOM 441 CA PRO A 354 -11.666 -0.825 -2.726 1.00 0.00 C ATOM 442 C PRO A 354 -11.909 -2.120 -3.506 1.00 0.00 C ATOM 443 O PRO A 354 -13.027 -2.580 -3.627 1.00 0.00 O ATOM 444 CB PRO A 354 -11.677 0.381 -3.677 1.00 0.00 C ATOM 445 CG PRO A 354 -10.537 1.245 -3.251 1.00 0.00 C ATOM 446 CD PRO A 354 -9.498 0.312 -2.641 1.00 0.00 C ATOM 447 N LYS A 355 -10.877 -2.702 -4.046 1.00 0.00 N ATOM 448 CA LYS A 355 -11.055 -3.954 -4.833 1.00 0.00 C ATOM 449 C LYS A 355 -11.670 -5.053 -3.965 1.00 0.00 C ATOM 450 O LYS A 355 -12.530 -5.790 -4.406 1.00 0.00 O ATOM 451 CB LYS A 355 -9.704 -4.416 -5.373 1.00 0.00 C ATOM 452 CG LYS A 355 -9.901 -5.647 -6.261 1.00 0.00 C ATOM 453 CD LYS A 355 -8.541 -6.147 -6.749 1.00 0.00 C ATOM 454 CE LYS A 355 -8.744 -7.285 -7.750 1.00 0.00 C ATOM 455 NZ LYS A 355 -9.629 -6.822 -8.857 1.00 0.00 N ATOM 456 HZ1 LYS A 355 -10.549 -6.535 -8.467 1.00 0.00 H ATOM 457 HZ2 LYS A 355 -9.187 -6.012 -9.337 1.00 0.00 H ATOM 458 HZ3 LYS A 355 -9.766 -7.597 -9.537 1.00 0.00 H ATOM 459 H LYS A 355 -9.928 -2.293 -3.928 1.00 0.00 H ATOM 460 N CYS A 356 -11.251 -5.177 -2.736 1.00 0.00 N ATOM 461 CA CYS A 356 -11.837 -6.240 -1.869 1.00 0.00 C ATOM 462 C CYS A 356 -13.264 -5.842 -1.484 1.00 0.00 C ATOM 463 O CYS A 356 -14.129 -6.675 -1.303 1.00 0.00 O ATOM 464 CB CYS A 356 -10.994 -6.432 -0.604 1.00 0.00 C ATOM 465 SG CYS A 356 -9.946 -4.986 -0.333 1.00 0.00 S ATOM 466 H CYS A 356 -10.516 -4.542 -2.365 1.00 0.00 H ATOM 467 N LEU A 357 -13.510 -4.571 -1.352 1.00 0.00 N ATOM 468 CA LEU A 357 -14.875 -4.107 -0.977 1.00 0.00 C ATOM 469 C LEU A 357 -15.858 -4.398 -2.115 1.00 0.00 C ATOM 470 O LEU A 357 -17.011 -4.703 -1.889 1.00 0.00 O ATOM 471 CB LEU A 357 -14.837 -2.604 -0.729 1.00 0.00 C ATOM 472 CG LEU A 357 -13.835 -2.285 0.383 1.00 0.00 C ATOM 473 CD1 LEU A 357 -13.851 -0.783 0.668 1.00 0.00 C ATOM 474 CD2 LEU A 357 -14.220 -3.046 1.654 1.00 0.00 C ATOM 475 H LEU A 357 -12.751 -3.877 -1.509 1.00 0.00 H ATOM 476 N ALA A 358 -15.411 -4.293 -3.336 1.00 0.00 N ATOM 477 CA ALA A 358 -16.321 -4.548 -4.489 1.00 0.00 C ATOM 478 C ALA A 358 -16.855 -5.978 -4.412 1.00 0.00 C ATOM 479 O ALA A 358 -17.921 -6.282 -4.908 1.00 0.00 O ATOM 480 CB ALA A 358 -15.550 -4.364 -5.798 1.00 0.00 C ATOM 481 H ALA A 358 -14.419 -4.031 -3.505 1.00 0.00 H ATOM 482 N GLN A 359 -16.120 -6.857 -3.793 1.00 0.00 N ATOM 483 CA GLN A 359 -16.575 -8.266 -3.684 1.00 0.00 C ATOM 484 C GLN A 359 -17.928 -8.294 -2.980 1.00 0.00 C ATOM 485 O GLN A 359 -18.810 -9.057 -3.321 1.00 0.00 O ATOM 486 CB GLN A 359 -15.565 -9.039 -2.846 1.00 0.00 C ATOM 487 CG GLN A 359 -14.171 -8.802 -3.414 1.00 0.00 C ATOM 488 CD GLN A 359 -13.165 -9.706 -2.697 1.00 0.00 C ATOM 489 OE1 GLN A 359 -12.949 -10.832 -3.098 1.00 0.00 O ATOM 490 NE2 GLN A 359 -12.544 -9.262 -1.639 1.00 0.00 N ATOM 491 HE22 GLN A 359 -12.728 -8.298 -1.294 1.00 0.00 H ATOM 492 HE21 GLN A 359 -11.865 -9.872 -1.140 1.00 0.00 H ATOM 493 H GLN A 359 -15.212 -6.571 -3.374 1.00 0.00 H ATOM 494 N GLU A 360 -18.090 -7.459 -1.996 1.00 0.00 N ATOM 495 CA GLU A 360 -19.378 -7.417 -1.251 1.00 0.00 C ATOM 496 C GLU A 360 -20.280 -6.337 -1.852 1.00 0.00 C ATOM 497 O GLU A 360 -20.872 -5.593 -1.087 1.00 0.00 O ATOM 498 CB GLU A 360 -19.107 -7.095 0.220 1.00 0.00 C ATOM 499 CG GLU A 360 -18.254 -8.204 0.837 1.00 0.00 C ATOM 500 CD GLU A 360 -18.045 -7.921 2.325 1.00 0.00 C ATOM 501 OE1 GLU A 360 -18.403 -6.838 2.758 1.00 0.00 O ATOM 502 OE2 GLU A 360 -17.531 -8.793 3.008 1.00 0.00 O ATOM 503 OXT GLU A 360 -20.365 -6.273 -3.067 1.00 0.00 O ATOM 504 H GLU A 360 -17.316 -6.818 -1.728 1.00 0.00 H TER 505 GLU A 360 HETATM 506 ZN ZN A 1 1.462 5.015 -5.820 1.00 0.00 ZN HETATM 507 ZN ZN A 2 -7.960 -5.141 -1.463 1.00 0.00 ZN HETATM 508 N ALA A 3 -3.627 -1.848 7.547 1.00 0.24 N HETATM 509 CA ALA A 3 -2.682 -1.811 6.397 1.00 0.06 C HETATM 510 C ALA A 3 -1.259 -1.997 6.905 1.00 0.23 C HETATM 511 O ALA A 3 -0.942 -1.644 8.023 1.00 -0.39 O HETATM 512 N ALA A 3 -0.401 -2.544 6.091 1.00 -0.26 N HETATM 513 CA ALA A 3 1.008 -2.747 6.525 1.00 0.13 C HETATM 514 C ALA A 3 1.919 -1.846 5.687 1.00 0.20 C HETATM 515 O ALA A 3 1.735 -1.690 4.497 1.00 -0.39 O HETATM 516 N ALA A 3 2.879 -1.221 6.314 1.00 -0.26 N HETATM 517 CA ALA A 3 3.781 -0.292 5.576 1.00 0.16 C HETATM 518 C ALA A 3 4.830 -1.060 4.770 1.00 0.21 C HETATM 519 O ALA A 3 5.385 -2.043 5.216 1.00 -0.39 O HETATM 520 N ALA A 3 5.118 -0.585 3.587 1.00 -0.26 N HETATM 521 CA ALA A 3 6.147 -1.242 2.737 1.00 0.13 C HETATM 522 C ALA A 3 7.089 -0.159 2.204 1.00 0.20 C HETATM 523 O ALA A 3 6.664 0.935 1.877 1.00 -0.39 O HETATM 524 N ALA A 3 8.362 -0.449 2.129 1.00 -0.26 N HETATM 525 CA ALA A 3 9.335 0.569 1.635 1.00 0.13 C HETATM 526 C ALA A 3 10.210 -0.035 0.538 1.00 0.20 C HETATM 527 O ALA A 3 10.413 -1.232 0.483 1.00 -0.39 O HETATM 528 N ALA A 3 10.741 0.783 -0.332 1.00 -0.26 N HETATM 529 CA ALA A 3 11.614 0.236 -1.413 1.00 0.16 C HETATM 530 C ALA A 3 12.746 1.219 -1.717 1.00 0.21 C HETATM 531 O ALA A 3 12.517 2.387 -1.968 1.00 -0.39 O HETATM 532 N ALA A 3 13.965 0.754 -1.712 1.00 -0.26 N HETATM 533 CA ALA A 3 15.110 1.659 -2.011 1.00 0.13 C HETATM 534 C ALA A 3 16.175 0.892 -2.796 1.00 0.20 C HETATM 535 O ALA A 3 16.292 -0.312 -2.682 1.00 -0.39 O HETATM 536 N ALA A 3 16.951 1.580 -3.590 1.00 -0.26 N HETATM 537 CA ALA A 3 18.010 0.893 -4.386 1.00 0.13 C HETATM 538 C ALA A 3 19.363 1.554 -4.112 1.00 0.20 C HETATM 539 O ALA A 3 19.450 2.748 -3.902 1.00 -0.39 O HETATM 540 N ALA A 3 20.419 0.785 -4.117 1.00 -0.26 N HETATM 541 CA ALA A 3 21.769 1.363 -3.861 1.00 0.13 C HETATM 542 C ALA A 3 22.582 1.343 -5.156 1.00 0.20 C HETATM 543 O ALA A 3 22.451 0.449 -5.969 1.00 -0.39 O HETATM 544 N ALA A 3 23.422 2.320 -5.356 1.00 -0.27 N HETATM 545 CA ALA A 3 24.242 2.355 -6.600 1.00 0.12 C HETATM 546 C ALA A 3 25.200 3.546 -6.546 1.00 0.06 C HETATM 547 O ALA A 3 26.394 3.328 -6.672 1.00 -0.57 O HETATM 548 OXT ALA A 3 24.724 4.657 -6.381 1.00 -0.57 O HETATM 549 CB ALA A 3 23.322 2.495 -7.814 1.00 0.08 C HETATM 550 OG ALA A 3 22.201 3.295 -7.462 1.00 -0.39 O HETATM 551 H ALA A 3 22.500 4.154 -7.187 1.00 0.21 H HETATM 552 H ALA A 3 22.978 1.500 -8.132 1.00 0.06 H HETATM 553 H ALA A 3 23.871 2.974 -8.638 1.00 0.06 H HETATM 554 H ALA A 3 24.820 1.423 -6.684 1.00 0.07 H HETATM 555 H ALA A 3 23.516 3.046 -4.675 1.00 0.19 H HETATM 556 CB ALA A 3 22.489 0.529 -2.797 1.00 -0.01 C HETATM 557 CG ALA A 3 21.609 0.398 -1.547 1.00 -0.04 C HETATM 558 CD ALA A 3 21.413 1.774 -0.902 1.00 -0.01 C HETATM 559 CE ALA A 3 20.872 1.596 0.517 1.00 -0.04 C HETATM 560 NZ ALA A 3 20.542 2.930 1.095 1.00 0.22 N HETATM 561 H ALA A 3 20.185 2.812 2.030 1.00 0.20 H HETATM 562 H ALA A 3 19.844 3.380 0.524 1.00 0.20 H HETATM 563 H ALA A 3 21.373 3.500 1.122 1.00 0.20 H HETATM 564 H ALA A 3 21.633 1.105 1.141 1.00 0.08 H HETATM 565 H ALA A 3 19.965 0.975 0.488 1.00 0.08 H HETATM 566 H ALA A 3 20.697 2.360 -1.497 1.00 0.03 H HETATM 567 H ALA A 3 22.377 2.302 -0.864 1.00 0.03 H HETATM 568 H ALA A 3 22.096 -0.276 -0.827 1.00 0.03 H HETATM 569 H ALA A 3 20.630 -0.014 -1.832 1.00 0.03 H HETATM 570 H ALA A 3 23.434 1.022 -2.526 1.00 0.03 H HETATM 571 H ALA A 3 22.700 -0.472 -3.200 1.00 0.03 H HETATM 572 H ALA A 3 21.665 2.399 -3.507 1.00 0.08 H HETATM 573 H ALA A 3 20.321 -0.195 -4.293 1.00 0.19 H HETATM 574 CB ALA A 3 17.681 1.008 -5.877 1.00 -0.01 C HETATM 575 CG ALA A 3 16.377 0.263 -6.172 1.00 -0.02 C HETATM 576 CD ALA A 3 16.104 0.288 -7.676 1.00 0.06 C HETATM 577 NE ALA A 3 14.740 -0.249 -7.941 1.00 -0.27 N HETATM 578 CZ ALA A 3 13.689 0.465 -7.642 1.00 0.29 C HETATM 579 NH1 ALA A 3 13.832 1.648 -7.110 1.00 -0.28 N HETATM 580 H ALA A 3 13.002 2.211 -6.875 1.00 0.26 H HETATM 581 H ALA A 3 14.775 2.019 -6.926 1.00 0.26 H HETATM 582 NH2 ALA A 3 12.493 -0.005 -7.874 1.00 -0.28 N HETATM 583 H ALA A 3 12.379 -0.939 -8.294 1.00 0.26 H HETATM 584 H ALA A 3 11.664 0.558 -7.637 1.00 0.26 H HETATM 585 H ALA A 3 14.626 -1.183 -8.360 1.00 0.26 H HETATM 586 H ALA A 3 16.850 -0.333 -8.195 1.00 0.07 H HETATM 587 H ALA A 3 16.169 1.323 -8.043 1.00 0.07 H HETATM 588 H ALA A 3 15.547 0.752 -5.641 1.00 0.03 H HETATM 589 H ALA A 3 16.466 -0.780 -5.833 1.00 0.03 H HETATM 590 H ALA A 3 18.497 0.566 -6.468 1.00 0.03 H HETATM 591 H ALA A 3 17.566 2.068 -6.146 1.00 0.03 H HETATM 592 H ALA A 3 18.055 -0.168 -4.100 1.00 0.08 H HETATM 593 H ALA A 3 16.835 2.570 -3.665 1.00 0.19 H HETATM 594 CB ALA A 3 15.712 2.170 -0.699 1.00 -0.02 C HETATM 595 H ALA A 3 16.558 2.838 -0.919 1.00 0.03 H HETATM 596 H ALA A 3 16.065 1.317 -0.101 1.00 0.03 H HETATM 597 H ALA A 3 14.946 2.722 -0.134 1.00 0.03 H HETATM 598 H ALA A 3 14.757 2.512 -2.609 1.00 0.08 H HETATM 599 H ALA A 3 14.131 -0.211 -1.507 1.00 0.19 H HETATM 600 CB ALA A 3 10.788 0.011 -2.678 1.00 0.09 C HETATM 601 OG1 ALA A 3 9.611 -0.715 -2.353 1.00 -0.39 O HETATM 602 H ALA A 3 9.099 -0.221 -1.724 1.00 0.21 H HETATM 603 CG2 ALA A 3 11.613 -0.780 -3.694 1.00 -0.03 C HETATM 604 H ALA A 3 11.017 -0.941 -4.604 1.00 0.03 H HETATM 605 H ALA A 3 11.893 -1.752 -3.262 1.00 0.03 H HETATM 606 H ALA A 3 12.523 -0.216 -3.947 1.00 0.03 H HETATM 607 H ALA A 3 10.510 0.983 -3.111 1.00 0.06 H HETATM 608 H ALA A 3 12.043 -0.722 -1.083 1.00 0.08 H HETATM 609 H ALA A 3 10.564 1.766 -0.274 1.00 0.19 H HETATM 610 CB ALA A 3 10.231 1.004 2.795 1.00 0.00 C HETATM 611 CG ALA A 3 11.130 -0.164 3.209 1.00 0.04 C HETATM 612 CD ALA A 3 11.829 0.172 4.526 1.00 0.17 C HETATM 613 OE1 ALA A 3 11.227 0.730 5.424 1.00 -0.40 O HETATM 614 NE2 ALA A 3 13.085 -0.147 4.685 1.00 -0.30 N HETATM 615 H ALA A 3 13.551 0.069 5.543 1.00 0.18 H HETATM 616 H ALA A 3 13.581 -0.607 3.949 1.00 0.18 H HETATM 617 H ALA A 3 11.884 -0.340 2.428 1.00 0.05 H HETATM 618 H ALA A 3 10.518 -1.069 3.339 1.00 0.05 H HETATM 619 H ALA A 3 9.606 1.306 3.648 1.00 0.03 H HETATM 620 H ALA A 3 10.855 1.853 2.478 1.00 0.03 H HETATM 621 H ALA A 3 8.790 1.438 1.237 1.00 0.08 H HETATM 622 H ALA A 3 8.684 -1.355 2.403 1.00 0.19 H HETATM 623 CB ALA A 3 5.474 -1.965 1.566 1.00 -0.01 C HETATM 624 CG ALA A 3 5.989 -3.404 1.483 1.00 -0.04 C HETATM 625 CD ALA A 3 5.287 -4.255 2.544 1.00 -0.01 C HETATM 626 CE ALA A 3 5.882 -5.663 2.544 1.00 -0.04 C HETATM 627 NZ ALA A 3 7.370 -5.569 2.546 1.00 0.22 N HETATM 628 H ALA A 3 7.765 -6.496 2.546 1.00 0.20 H HETATM 629 H ALA A 3 7.674 -5.074 3.370 1.00 0.20 H HETATM 630 H ALA A 3 7.676 -5.073 1.724 1.00 0.20 H HETATM 631 H ALA A 3 5.549 -6.203 1.645 1.00 0.08 H HETATM 632 H ALA A 3 5.547 -6.204 3.441 1.00 0.08 H HETATM 633 H ALA A 3 4.212 -4.311 2.317 1.00 0.03 H HETATM 634 H ALA A 3 5.429 -3.797 3.534 1.00 0.03 H HETATM 635 H ALA A 3 7.074 -3.417 1.661 1.00 0.03 H HETATM 636 H ALA A 3 5.777 -3.813 0.484 1.00 0.03 H HETATM 637 H ALA A 3 5.707 -1.439 0.629 1.00 0.03 H HETATM 638 H ALA A 3 4.385 -1.975 1.720 1.00 0.03 H HETATM 639 H ALA A 3 6.716 -1.968 3.337 1.00 0.08 H HETATM 640 H ALA A 3 4.642 0.228 3.250 1.00 0.19 H HETATM 641 CB ALA A 3 4.490 0.624 6.580 1.00 0.09 C HETATM 642 OG1 ALA A 3 3.709 1.791 6.786 1.00 -0.39 O HETATM 643 H ALA A 3 4.148 2.359 7.408 1.00 0.21 H HETATM 644 CG2 ALA A 3 5.868 1.014 6.043 1.00 -0.03 C HETATM 645 H ALA A 3 6.371 1.671 6.768 1.00 0.03 H HETATM 646 H ALA A 3 5.752 1.544 5.086 1.00 0.03 H HETATM 647 H ALA A 3 6.472 0.107 5.889 1.00 0.03 H HETATM 648 H ALA A 3 4.610 0.093 7.536 1.00 0.06 H HETATM 649 H ALA A 3 3.179 0.319 4.888 1.00 0.08 H HETATM 650 H ALA A 3 3.010 -1.367 7.295 1.00 0.19 H HETATM 651 CB ALA A 3 1.370 -4.220 6.345 1.00 -0.01 C HETATM 652 CG ALA A 3 0.595 -5.044 7.374 1.00 -0.02 C HETATM 653 CD ALA A 3 0.493 -6.494 6.904 1.00 0.06 C HETATM 654 NE ALA A 3 1.846 -7.116 6.902 1.00 -0.27 N HETATM 655 CZ ALA A 3 2.098 -8.126 6.113 1.00 0.29 C HETATM 656 NH1 ALA A 3 1.163 -8.591 5.328 1.00 -0.28 N HETATM 657 H ALA A 3 1.362 -9.387 4.706 1.00 0.26 H HETATM 658 H ALA A 3 0.227 -8.161 5.331 1.00 0.26 H HETATM 659 NH2 ALA A 3 3.283 -8.671 6.108 1.00 -0.28 N HETATM 660 H ALA A 3 4.021 -8.305 6.727 1.00 0.26 H HETATM 661 H ALA A 3 3.481 -9.467 5.486 1.00 0.26 H HETATM 662 H ALA A 3 2.583 -6.750 7.522 1.00 0.26 H HETATM 663 H ALA A 3 0.077 -6.520 5.886 1.00 0.07 H HETATM 664 H ALA A 3 -0.166 -7.054 7.584 1.00 0.07 H HETATM 665 H ALA A 3 -0.416 -4.626 7.490 1.00 0.03 H HETATM 666 H ALA A 3 1.120 -5.009 8.340 1.00 0.03 H HETATM 667 H ALA A 3 2.450 -4.357 6.499 1.00 0.03 H HETATM 668 H ALA A 3 1.100 -4.546 5.330 1.00 0.03 H HETATM 669 H ALA A 3 1.111 -2.477 7.586 1.00 0.08 H HETATM 670 H ALA A 3 -0.689 -2.827 5.176 1.00 0.19 H HETATM 671 CB ALA A 3 -2.783 -0.462 5.679 1.00 -0.00 C HETATM 672 H ALA A 3 -2.082 -0.444 4.832 1.00 0.03 H HETATM 673 H ALA A 3 -2.531 0.347 6.381 1.00 0.03 H HETATM 674 H ALA A 3 -3.809 -0.320 5.309 1.00 0.03 H HETATM 675 H ALA A 3 -2.931 -2.620 5.694 1.00 0.11 H HETATM 676 H ALA A 3 -4.569 -1.725 7.212 1.00 0.20 H HETATM 677 H ALA A 3 -3.401 -1.107 8.192 1.00 0.20 H HETATM 678 H ALA A 3 -3.551 -2.737 8.016 1.00 0.20 H CONECT 1 2 6 7 8 CONECT 6 1 CONECT 7 1 CONECT 8 1 CONECT 62 61 506 CONECT 87 86 506 CONECT 195 194 507 CONECT 216 215 507 CONECT 218 213 219 226 507 CONECT 264 263 266 506 CONECT 295 294 506 CONECT 438 437 507 CONECT 506 62 87 264 295 CONECT 507 195 216 218 438 CONECT 508 509 676 677 678 CONECT 509 508 510 671 675 CONECT 510 509 511 512 CONECT 511 510 CONECT 512 510 513 670 CONECT 513 512 514 651 669 CONECT 514 513 515 516 CONECT 515 514 CONECT 516 514 517 650 CONECT 517 516 518 641 649 CONECT 518 517 519 520 CONECT 519 518 CONECT 520 518 521 640 CONECT 521 520 522 623 639 CONECT 522 521 523 524 CONECT 523 522 CONECT 524 522 525 622 CONECT 525 524 526 610 621 CONECT 526 525 527 528 CONECT 527 526 CONECT 528 526 529 609 CONECT 529 528 530 600 608 CONECT 530 529 531 532 CONECT 531 530 CONECT 532 530 533 599 CONECT 533 532 534 594 598 CONECT 534 533 535 536 CONECT 535 534 CONECT 536 534 537 593 CONECT 537 536 538 574 592 CONECT 538 537 539 540 CONECT 539 538 CONECT 540 538 541 573 CONECT 541 540 542 556 572 CONECT 542 541 543 544 CONECT 543 542 CONECT 544 542 545 555 CONECT 545 544 546 549 554 CONECT 546 545 547 548 CONECT 547 546 CONECT 548 546 CONECT 549 545 550 552 553 CONECT 550 549 551 CONECT 551 550 CONECT 552 549 CONECT 553 549 CONECT 554 545 CONECT 555 544 CONECT 556 541 557 570 571 CONECT 557 556 558 568 569 CONECT 558 557 559 566 567 CONECT 559 558 560 564 565 CONECT 560 559 561 562 563 CONECT 561 560 CONECT 562 560 CONECT 563 560 CONECT 564 559 CONECT 565 559 CONECT 566 558 CONECT 567 558 CONECT 568 557 CONECT 569 557 CONECT 570 556 CONECT 571 556 CONECT 572 541 CONECT 573 540 CONECT 574 537 575 590 591 CONECT 575 574 576 588 589 CONECT 576 575 577 586 587 CONECT 577 576 578 585 CONECT 578 577 579 582 CONECT 579 578 580 581 CONECT 580 579 CONECT 581 579 CONECT 582 578 583 584 CONECT 583 582 CONECT 584 582 CONECT 585 577 CONECT 586 576 CONECT 587 576 CONECT 588 575 CONECT 589 575 CONECT 590 574 CONECT 591 574 CONECT 592 537 CONECT 593 536 CONECT 594 533 595 596 597 CONECT 595 594 CONECT 596 594 CONECT 597 594 CONECT 598 533 CONECT 599 532 CONECT 600 529 601 603 607 CONECT 601 600 602 CONECT 602 601 CONECT 603 600 604 605 606 CONECT 604 603 CONECT 605 603 CONECT 606 603 CONECT 607 600 CONECT 608 529 CONECT 609 528 CONECT 610 525 611 619 620 CONECT 611 610 612 617 618 CONECT 612 611 613 614 CONECT 613 612 CONECT 614 612 615 616 CONECT 615 614 CONECT 616 614 CONECT 617 611 CONECT 618 611 CONECT 619 610 CONECT 620 610 CONECT 621 525 CONECT 622 524 CONECT 623 521 624 637 638 CONECT 624 623 625 635 636 CONECT 625 624 626 633 634 CONECT 626 625 627 631 632 CONECT 627 626 628 629 630 CONECT 628 627 CONECT 629 627 CONECT 630 627 CONECT 631 626 CONECT 632 626 CONECT 633 625 CONECT 634 625 CONECT 635 624 CONECT 636 624 CONECT 637 623 CONECT 638 623 CONECT 639 521 CONECT 640 520 CONECT 641 517 642 644 648 CONECT 642 641 643 CONECT 643 642 CONECT 644 641 645 646 647 CONECT 645 644 CONECT 646 644 CONECT 647 644 CONECT 648 641 CONECT 649 517 CONECT 650 516 CONECT 651 513 652 667 668 CONECT 652 651 653 665 666 CONECT 653 652 654 663 664 CONECT 654 653 655 662 CONECT 655 654 656 659 CONECT 656 655 657 658 CONECT 657 656 CONECT 658 656 CONECT 659 655 660 661 CONECT 660 659 CONECT 661 659 CONECT 662 654 CONECT 663 653 CONECT 664 653 CONECT 665 652 CONECT 666 652 CONECT 667 651 CONECT 668 651 CONECT 669 513 CONECT 670 512 CONECT 671 509 672 673 674 CONECT 672 671 CONECT 673 671 CONECT 674 671 CONECT 675 509 CONECT 676 508 CONECT 677 508 CONECT 678 508 MASTER 0 0 0 0 0 0 0 0 677 1 185 5 END
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10-mer
4i2z
RCSB PDB
PDBbind
10-mer
4jfd
RCSB PDB
PDBbind
10-mer
4jfe
RCSB PDB
PDBbind
10-mer
4jff
RCSB PDB
PDBbind
10-mer
4jjq
RCSB PDB
PDBbind
10-mer
4joe
RCSB PDB
PDBbind
10-mer
4jof
RCSB PDB
PDBbind
10-mer
4jog
RCSB PDB
PDBbind
10-mer
4joh
RCSB PDB
PDBbind
10-mer
4joj
RCSB PDB
PDBbind
10-mer
4jok
RCSB PDB
PDBbind
10-mer
4k6y
RCSB PDB
PDBbind
10-mer
4k72
RCSB PDB
PDBbind
10-mer
4k75
RCSB PDB
PDBbind
10-mer
4k76
RCSB PDB
PDBbind
10-mer
4k78
RCSB PDB
PDBbind
10-mer
4lnp
RCSB PDB
PDBbind
10-mer
4mdr
RCSB PDB
PDBbind
10-mer
4n84
RCSB PDB
PDBbind
10-mer
4nmo
RCSB PDB
PDBbind
10-mer
4nmp
RCSB PDB
PDBbind
10-mer
4nmq
RCSB PDB
PDBbind
10-mer
4nmr
RCSB PDB
PDBbind
10-mer
4nms
RCSB PDB
PDBbind
10-mer
4nmt
RCSB PDB
PDBbind
10-mer
4nmv
RCSB PDB
PDBbind
10-mer
4o2c
RCSB PDB
PDBbind
10-mer
4oz1
RCSB PDB
PDBbind
10-mer
4p0a
RCSB PDB
PDBbind
10-mer
4p0b
RCSB PDB
PDBbind
10-mer
4qok
RCSB PDB
PDBbind
10-mer
4rqz
RCSB PDB
PDBbind
10-mer
4u90
RCSB PDB
PDBbind
10-mer
4v11
RCSB PDB
PDBbind
10-mer
4wj5
RCSB PDB
PDBbind
10-mer
4x1n
RCSB PDB
PDBbind
10-mer
4x1p
RCSB PDB
PDBbind
10-mer
4x1q
RCSB PDB
PDBbind
10-mer
4x1r
RCSB PDB
PDBbind
10-mer
4x1s
RCSB PDB
PDBbind
10-mer
4x34
RCSB PDB
PDBbind
10-mer
4x3s
RCSB PDB
PDBbind
10-mer
4x8n
RCSB PDB
PDBbind
10-mer
4xhv
RCSB PDB
PDBbind
10-mer
4z0u
RCSB PDB
PDBbind
10-mer
4z7i
RCSB PDB
PDBbind
10-mer
4zhl
RCSB PDB
PDBbind
10-mer
4zhm
RCSB PDB
PDBbind
10-mer
5ab0
RCSB PDB
PDBbind
10-mer
5aei
RCSB PDB
PDBbind
10-mer
5azg
RCSB PDB
PDBbind
10-mer
5c0m
RCSB PDB
PDBbind
10-mer
5c11
RCSB PDB
PDBbind
10-mer
5c13
RCSB PDB
PDBbind
10-mer
5d6y
RCSB PDB
PDBbind
10-mer
5gp7
RCSB PDB
PDBbind
10-mer
5gs4
RCSB PDB
PDBbind
10-mer
5gtr
RCSB PDB
PDBbind
10-mer
5iaw
RCSB PDB
PDBbind
10-mer
5j31
RCSB PDB
PDBbind
10-mer
5jzi
RCSB PDB
PDBbind
10-mer
5myo
RCSB PDB
PDBbind
10-mer
5n1y
RCSB PDB
PDBbind
10-mer
5nx2
RCSB PDB
PDBbind
10-mer
5t6z
RCSB PDB
PDBbind
10-mer
5t70
RCSB PDB
PDBbind
10-mer
5t8r
RCSB PDB
PDBbind
10-mer
5vnb
RCSB PDB
PDBbind
10-mer
5w7i
RCSB PDB
PDBbind
10-mer
5w7j
RCSB PDB
PDBbind
10-mer
5wkf
RCSB PDB
PDBbind
10-mer
5wkh
RCSB PDB
PDBbind
10-mer
6ar2
RCSB PDB
PDBbind
10-mer
6buu
RCSB PDB
PDBbind
10-mer
6fkp
RCSB PDB
PDBbind
10-mer
6mim
RCSB PDB
PDBbind
10-mer
6qtx
RCSB PDB
PDBbind
10-mer
6pek
RCSB PDB
PDBbind
10-mer
6iiw
RCSB PDB
PDBbind
10-mer
6hzx
RCSB PDB
PDBbind
10-mer
6hoi
RCSB PDB
PDBbind
10-mer
6dkp
RCSB PDB
PDBbind
10-mer
6a8n
RCSB PDB
PDBbind
10-mer
5zys
RCSB PDB
PDBbind
10-mer
Entry Information
PDB ID
2mnz
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Lysine-specific demethylase 5B, KDM5B PHD1 finger
Ligand Name
10-mer
EC.Number
E.C.1.14.11
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=6.4uM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2014) Protein Cell2014, Vol. 5, pp: 837-850
Ligand Properties
Formula
C
4
6
H
9
2
N
1
9
O
1
5
Molecular Weight
1151.340
Exact Mass
1150.700
No. of atoms
172
No. of bonds
171
Polar Surface Area
617.92
LOGP Value
-6.50 (
Computed with XLOGP3
)
-8.78 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 16
No. of Hydrogen Bond Acceptors: 15
No. of Rotatable Bonds: 52
No. of Nitrogen and Oxygen Atoms: 34
No. of Rings: 0
Canonical SMILES
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CCCC[NH3+])CCC[NH+]=C(N)N)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC[NH+]=C(N)N
InChI String
InChI=1S/C46H87N19O15/c1-22(49)35(70)58-29(14-10-20-56-46(53)54)40(75)65-34(25(4)68)43(78)62-27(12-6-8-18-48)37(72)61-30(15-16-32(50)69)41(76)64-33(24(3)67)42(77)57-23(2)36(71)59-28(13-9-19-55-45(51)52)38(73)60-26(11-5-7-17-47)39(74)63-31(21-66)44(79)80/h22-31,33-34,66-68H,5-21,47-49H2,1-4H3,(H2,50,69)(H,57,77)(H,58,70)(H,59,71)(H,60,73)(H,61,72)(H,62,78)(H,63,74)(H,64,76)(H,65,75)(H,79,80)(H4,51,52,55)(H4,53,54,56)/p+5/t22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,33-,34-/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):
Q9UGL1
Entrez Gene ID
NCBI Entrez Gene ID:
10765
ASD
Information of known allosteric effects of PDB entries
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