Browse entries in the PDBbind-CN Database
HEADER 1K9R_COMPLEX COMPND 1K9R_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 40 PHE GLU ILE PRO ASP ASP VAL PRO LEU PRO ALA GLY TRP SEQRES 2 A 40 GLU MET ALA LYS THR SER SER GLY GLN ARG TYR PHE LEU SEQRES 3 A 40 ASN HIS ILE ASP GLN THR THR THR TRP GLN ASP PRO ARG SEQRES 4 A 40 LYS HET ACE A 41 89 ATOM 1 N PHE A 5 2.398 -14.288 13.638 1.00 0.00 N ATOM 2 CA PHE A 5 2.574 -15.720 13.262 1.00 0.00 C ATOM 3 C PHE A 5 2.767 -15.851 11.749 1.00 0.00 C ATOM 4 O PHE A 5 1.829 -16.083 11.011 1.00 0.00 O ATOM 5 CB PHE A 5 1.281 -16.407 13.700 1.00 0.00 C ATOM 6 CG PHE A 5 1.580 -17.828 14.114 1.00 0.00 C ATOM 7 CD1 PHE A 5 2.103 -18.733 13.183 1.00 0.00 C ATOM 8 CD2 PHE A 5 1.334 -18.240 15.429 1.00 0.00 C ATOM 9 CE1 PHE A 5 2.381 -20.050 13.566 1.00 0.00 C ATOM 10 CE2 PHE A 5 1.612 -19.558 15.813 1.00 0.00 C ATOM 11 CZ PHE A 5 2.135 -20.463 14.882 1.00 0.00 C ATOM 12 HA PHE A 5 3.451 -16.165 13.732 1.00 0.00 H ATOM 13 HB2 PHE A 5 0.849 -15.866 14.542 1.00 0.00 H ATOM 14 HB3 PHE A 5 0.573 -16.411 12.871 1.00 0.00 H ATOM 15 HD2 PHE A 5 0.926 -17.535 16.154 1.00 0.00 H ATOM 16 HE2 PHE A 5 1.421 -19.879 16.837 1.00 0.00 H ATOM 17 HZ PHE A 5 2.351 -21.489 15.181 1.00 0.00 H ATOM 18 HE1 PHE A 5 2.789 -20.754 12.841 1.00 0.00 H ATOM 19 HD1 PHE A 5 2.294 -18.412 12.159 1.00 0.00 H ATOM 20 HN3 PHE A 5 1.562 -13.904 13.154 1.00 0.00 H ATOM 21 HN2 PHE A 5 3.242 -13.750 13.355 1.00 0.00 H ATOM 22 HN1 PHE A 5 2.268 -14.215 14.667 1.00 0.00 H ATOM 23 N GLU A 6 3.976 -15.703 11.280 1.00 0.00 N ATOM 24 CA GLU A 6 4.228 -15.819 9.815 1.00 0.00 C ATOM 25 C GLU A 6 3.296 -14.880 9.042 1.00 0.00 C ATOM 26 O GLU A 6 2.542 -14.124 9.620 1.00 0.00 O ATOM 27 CB GLU A 6 3.922 -17.277 9.473 1.00 0.00 C ATOM 28 CG GLU A 6 5.097 -17.876 8.696 1.00 0.00 C ATOM 29 CD GLU A 6 4.581 -18.966 7.753 1.00 0.00 C ATOM 30 OE1 GLU A 6 3.523 -19.506 8.027 1.00 0.00 O ATOM 31 OE2 GLU A 6 5.254 -19.240 6.773 1.00 0.00 O ATOM 32 HA GLU A 6 5.249 -15.544 9.549 1.00 0.00 H ATOM 33 HB2 GLU A 6 3.768 -17.842 10.393 1.00 0.00 H ATOM 34 HB3 GLU A 6 3.020 -17.326 8.863 1.00 0.00 H ATOM 35 HG2 GLU A 6 5.586 -17.094 8.115 1.00 0.00 H ATOM 36 HG3 GLU A 6 5.813 -18.309 9.395 1.00 0.00 H ATOM 37 H GLU A 6 4.764 -15.504 11.929 1.00 0.00 H ATOM 38 N ILE A 7 3.343 -14.924 7.739 1.00 0.00 N ATOM 39 CA ILE A 7 2.461 -14.035 6.930 1.00 0.00 C ATOM 40 C ILE A 7 1.342 -14.854 6.273 1.00 0.00 C ATOM 41 O ILE A 7 1.553 -15.987 5.888 1.00 0.00 O ATOM 42 CB ILE A 7 3.379 -13.431 5.867 1.00 0.00 C ATOM 43 CG1 ILE A 7 4.439 -12.560 6.544 1.00 0.00 C ATOM 44 CG2 ILE A 7 2.554 -12.571 4.906 1.00 0.00 C ATOM 45 CD1 ILE A 7 3.754 -11.430 7.316 1.00 0.00 C ATOM 46 HA ILE A 7 1.978 -13.268 7.536 1.00 0.00 H ATOM 47 HB ILE A 7 3.865 -14.233 5.311 1.00 0.00 H ATOM 48 HG12 ILE A 7 5.024 -13.169 7.233 1.00 0.00 H ATOM 49 HG13 ILE A 7 5.098 -12.136 5.787 1.00 0.00 H ATOM 50 HD11 ILE A 7 3.170 -10.822 6.625 1.00 0.00 H ATOM 51 HD12 ILE A 7 3.095 -11.856 8.073 1.00 0.00 H ATOM 52 HD13 ILE A 7 4.510 -10.810 7.798 1.00 0.00 H ATOM 53 HG21 ILE A 7 1.798 -13.191 4.424 1.00 0.00 H ATOM 54 HG22 ILE A 7 2.068 -11.770 5.463 1.00 0.00 H ATOM 55 HG23 ILE A 7 3.211 -12.142 4.149 1.00 0.00 H ATOM 56 H ILE A 7 3.996 -15.580 7.264 1.00 0.00 H ATOM 57 N PRO A 8 0.180 -14.255 6.165 1.00 0.00 N ATOM 58 CA PRO A 8 -0.974 -14.951 5.546 1.00 0.00 C ATOM 59 C PRO A 8 -0.772 -15.079 4.034 1.00 0.00 C ATOM 60 O PRO A 8 0.187 -14.577 3.482 1.00 0.00 O ATOM 61 CB PRO A 8 -2.158 -14.041 5.862 1.00 0.00 C ATOM 62 CG PRO A 8 -1.559 -12.684 6.057 1.00 0.00 C ATOM 63 CD PRO A 8 -0.169 -12.892 6.601 1.00 0.00 C ATOM 64 HA PRO A 8 -1.113 -15.965 5.921 1.00 0.00 H ATOM 65 HD3 PRO A 8 0.524 -12.161 6.185 1.00 0.00 H ATOM 66 HD2 PRO A 8 -0.162 -12.818 7.688 1.00 0.00 H ATOM 67 HG3 PRO A 8 -2.156 -12.109 6.764 1.00 0.00 H ATOM 68 HG2 PRO A 8 -1.514 -12.154 5.106 1.00 0.00 H ATOM 69 HB2 PRO A 8 -2.867 -14.032 5.034 1.00 0.00 H ATOM 70 HB3 PRO A 8 -2.664 -14.371 6.769 1.00 0.00 H ATOM 71 N ASP A 9 -1.667 -15.748 3.359 1.00 0.00 N ATOM 72 CA ASP A 9 -1.523 -15.907 1.884 1.00 0.00 C ATOM 73 C ASP A 9 -2.850 -15.604 1.185 1.00 0.00 C ATOM 74 O ASP A 9 -3.442 -16.460 0.556 1.00 0.00 O ATOM 75 CB ASP A 9 -1.131 -17.371 1.681 1.00 0.00 C ATOM 76 CG ASP A 9 -0.358 -17.515 0.369 1.00 0.00 C ATOM 77 OD1 ASP A 9 -0.957 -17.318 -0.675 1.00 0.00 O ATOM 78 OD2 ASP A 9 0.822 -17.821 0.430 1.00 0.00 O ATOM 79 HA ASP A 9 -0.783 -15.224 1.466 1.00 0.00 H ATOM 80 HB2 ASP A 9 -0.504 -17.698 2.510 1.00 0.00 H ATOM 81 HB3 ASP A 9 -2.030 -17.986 1.643 1.00 0.00 H ATOM 82 H ASP A 9 -2.481 -16.170 3.850 1.00 0.00 H ATOM 83 N ASP A 10 -3.323 -14.392 1.287 1.00 0.00 N ATOM 84 CA ASP A 10 -4.612 -14.037 0.627 1.00 0.00 C ATOM 85 C ASP A 10 -4.433 -12.789 -0.245 1.00 0.00 C ATOM 86 O ASP A 10 -4.238 -12.879 -1.440 1.00 0.00 O ATOM 87 CB ASP A 10 -5.584 -13.762 1.774 1.00 0.00 C ATOM 88 CG ASP A 10 -6.591 -14.910 1.877 1.00 0.00 C ATOM 89 OD1 ASP A 10 -6.263 -16.000 1.435 1.00 0.00 O ATOM 90 OD2 ASP A 10 -7.671 -14.681 2.396 1.00 0.00 O ATOM 91 HA ASP A 10 -4.974 -14.830 -0.028 1.00 0.00 H ATOM 92 HB2 ASP A 10 -5.029 -13.680 2.709 1.00 0.00 H ATOM 93 HB3 ASP A 10 -6.115 -12.829 1.585 1.00 0.00 H ATOM 94 H ASP A 10 -2.801 -13.674 1.829 1.00 0.00 H ATOM 95 N VAL A 11 -4.499 -11.625 0.343 1.00 0.00 N ATOM 96 CA VAL A 11 -4.334 -10.377 -0.455 1.00 0.00 C ATOM 97 C VAL A 11 -3.542 -9.337 0.349 1.00 0.00 C ATOM 98 O VAL A 11 -3.725 -9.214 1.543 1.00 0.00 O ATOM 99 CB VAL A 11 -5.758 -9.885 -0.713 1.00 0.00 C ATOM 100 CG1 VAL A 11 -6.490 -9.717 0.621 1.00 0.00 C ATOM 101 CG2 VAL A 11 -5.710 -8.540 -1.440 1.00 0.00 C ATOM 102 HA VAL A 11 -3.786 -10.546 -1.382 1.00 0.00 H ATOM 103 HB VAL A 11 -6.287 -10.612 -1.329 1.00 0.00 H ATOM 104 HG11 VAL A 11 -6.525 -10.676 1.138 1.00 0.00 H ATOM 105 HG12 VAL A 11 -5.960 -8.990 1.236 1.00 0.00 H ATOM 106 HG13 VAL A 11 -7.505 -9.366 0.435 1.00 0.00 H ATOM 107 HG21 VAL A 11 -5.181 -7.814 -0.823 1.00 0.00 H ATOM 108 HG22 VAL A 11 -5.189 -8.660 -2.390 1.00 0.00 H ATOM 109 HG23 VAL A 11 -6.726 -8.191 -1.623 1.00 0.00 H ATOM 110 H VAL A 11 -4.667 -11.569 1.368 1.00 0.00 H ATOM 111 N PRO A 12 -2.682 -8.614 -0.332 1.00 0.00 N ATOM 112 CA PRO A 12 -1.866 -7.578 0.347 1.00 0.00 C ATOM 113 C PRO A 12 -2.734 -6.368 0.705 1.00 0.00 C ATOM 114 O PRO A 12 -2.759 -5.922 1.836 1.00 0.00 O ATOM 115 CB PRO A 12 -0.818 -7.204 -0.696 1.00 0.00 C ATOM 116 CG PRO A 12 -1.442 -7.543 -2.013 1.00 0.00 C ATOM 117 CD PRO A 12 -2.392 -8.688 -1.772 1.00 0.00 C ATOM 118 HA PRO A 12 -1.424 -7.925 1.281 1.00 0.00 H ATOM 119 HD3 PRO A 12 -3.303 -8.566 -2.358 1.00 0.00 H ATOM 120 HD2 PRO A 12 -1.924 -9.640 -2.025 1.00 0.00 H ATOM 121 HG3 PRO A 12 -0.673 -7.839 -2.726 1.00 0.00 H ATOM 122 HG2 PRO A 12 -1.985 -6.682 -2.402 1.00 0.00 H ATOM 123 HB2 PRO A 12 -0.588 -6.140 -0.644 1.00 0.00 H ATOM 124 HB3 PRO A 12 0.095 -7.780 -0.545 1.00 0.00 H ATOM 125 N LEU A 13 -3.445 -5.834 -0.250 1.00 0.00 N ATOM 126 CA LEU A 13 -4.312 -4.653 0.034 1.00 0.00 C ATOM 127 C LEU A 13 -5.764 -4.960 -0.361 1.00 0.00 C ATOM 128 O LEU A 13 -6.004 -5.716 -1.281 1.00 0.00 O ATOM 129 CB LEU A 13 -3.740 -3.528 -0.828 1.00 0.00 C ATOM 130 CG LEU A 13 -2.291 -3.255 -0.414 1.00 0.00 C ATOM 131 CD1 LEU A 13 -1.339 -3.950 -1.389 1.00 0.00 C ATOM 132 CD2 LEU A 13 -2.027 -1.749 -0.432 1.00 0.00 C ATOM 133 HA LEU A 13 -4.322 -4.386 1.091 1.00 0.00 H ATOM 134 HB2 LEU A 13 -3.769 -3.823 -1.877 1.00 0.00 H ATOM 135 HB3 LEU A 13 -4.334 -2.625 -0.689 1.00 0.00 H ATOM 136 HG LEU A 13 -2.126 -3.640 0.592 1.00 0.00 H ATOM 137 HD21 LEU A 13 -2.196 -1.364 -1.438 1.00 0.00 H ATOM 138 HD22 LEU A 13 -2.703 -1.255 0.266 1.00 0.00 H ATOM 139 HD23 LEU A 13 -0.995 -1.559 -0.137 1.00 0.00 H ATOM 140 HD11 LEU A 13 -1.525 -5.024 -1.373 1.00 0.00 H ATOM 141 HD12 LEU A 13 -1.507 -3.566 -2.395 1.00 0.00 H ATOM 142 HD13 LEU A 13 -0.309 -3.754 -1.091 1.00 0.00 H ATOM 143 H LEU A 13 -3.407 -6.232 -1.210 1.00 0.00 H ATOM 144 N PRO A 14 -6.691 -4.367 0.355 1.00 0.00 N ATOM 145 CA PRO A 14 -8.130 -4.595 0.066 1.00 0.00 C ATOM 146 C PRO A 14 -8.543 -3.898 -1.234 1.00 0.00 C ATOM 147 O PRO A 14 -7.714 -3.528 -2.042 1.00 0.00 O ATOM 148 CB PRO A 14 -8.840 -3.978 1.267 1.00 0.00 C ATOM 149 CG PRO A 14 -7.887 -2.955 1.798 1.00 0.00 C ATOM 150 CD PRO A 14 -6.496 -3.441 1.481 1.00 0.00 C ATOM 151 HA PRO A 14 -8.373 -5.648 -0.072 1.00 0.00 H ATOM 152 HD3 PRO A 14 -5.851 -2.611 1.193 1.00 0.00 H ATOM 153 HD2 PRO A 14 -6.061 -3.957 2.337 1.00 0.00 H ATOM 154 HG3 PRO A 14 -8.011 -2.851 2.876 1.00 0.00 H ATOM 155 HG2 PRO A 14 -8.066 -1.992 1.319 1.00 0.00 H ATOM 156 HB2 PRO A 14 -9.775 -3.508 0.960 1.00 0.00 H ATOM 157 HB3 PRO A 14 -9.047 -4.737 2.021 1.00 0.00 H ATOM 158 N ALA A 15 -9.820 -3.722 -1.442 1.00 0.00 N ATOM 159 CA ALA A 15 -10.289 -3.055 -2.692 1.00 0.00 C ATOM 160 C ALA A 15 -10.012 -1.550 -2.629 1.00 0.00 C ATOM 161 O ALA A 15 -9.707 -1.008 -1.587 1.00 0.00 O ATOM 162 CB ALA A 15 -11.794 -3.322 -2.741 1.00 0.00 C ATOM 163 HA ALA A 15 -9.778 -3.433 -3.577 1.00 0.00 H ATOM 164 HB1 ALA A 15 -11.970 -4.397 -2.767 1.00 0.00 H ATOM 165 HB2 ALA A 15 -12.266 -2.897 -1.855 1.00 0.00 H ATOM 166 HB3 ALA A 15 -12.214 -2.862 -3.635 1.00 0.00 H ATOM 167 H ALA A 15 -10.511 -4.047 -0.736 1.00 0.00 H ATOM 168 N GLY A 16 -10.119 -0.873 -3.741 1.00 0.00 N ATOM 169 CA GLY A 16 -9.860 0.595 -3.747 1.00 0.00 C ATOM 170 C GLY A 16 -8.374 0.863 -3.482 1.00 0.00 C ATOM 171 O GLY A 16 -7.982 1.969 -3.171 1.00 0.00 O ATOM 172 HA3 GLY A 16 -10.458 1.071 -2.970 1.00 0.00 H ATOM 173 HA2 GLY A 16 -10.134 1.007 -4.718 1.00 0.00 H ATOM 174 H GLY A 16 -10.385 -1.358 -4.622 1.00 0.00 H ATOM 175 N TRP A 17 -7.543 -0.140 -3.597 1.00 0.00 N ATOM 176 CA TRP A 17 -6.088 0.065 -3.345 1.00 0.00 C ATOM 177 C TRP A 17 -5.282 -0.190 -4.621 1.00 0.00 C ATOM 178 O TRP A 17 -5.582 -1.087 -5.383 1.00 0.00 O ATOM 179 CB TRP A 17 -5.734 -0.966 -2.280 1.00 0.00 C ATOM 180 CG TRP A 17 -5.866 -0.342 -0.935 1.00 0.00 C ATOM 181 CD1 TRP A 17 -6.963 -0.411 -0.149 1.00 0.00 C ATOM 182 CD2 TRP A 17 -4.889 0.450 -0.210 1.00 0.00 C ATOM 183 NE1 TRP A 17 -6.719 0.289 1.020 1.00 0.00 N ATOM 184 CE2 TRP A 17 -5.449 0.837 1.028 1.00 0.00 C ATOM 185 CE3 TRP A 17 -3.581 0.862 -0.507 1.00 0.00 C ATOM 186 CZ2 TRP A 17 -4.730 1.610 1.942 1.00 0.00 C ATOM 187 CZ3 TRP A 17 -2.857 1.638 0.407 1.00 0.00 C ATOM 188 CH2 TRP A 17 -3.428 2.011 1.627 1.00 0.00 C ATOM 189 HA TRP A 17 -5.862 1.084 -3.029 1.00 0.00 H ATOM 190 HB2 TRP A 17 -6.411 -1.817 -2.356 1.00 0.00 H ATOM 191 HB3 TRP A 17 -4.708 -1.305 -2.426 1.00 0.00 H ATOM 192 HE1 TRP A 17 -7.405 0.390 1.795 1.00 0.00 H ATOM 193 HD1 TRP A 17 -7.888 -0.932 -0.395 1.00 0.00 H ATOM 194 HZ2 TRP A 17 -5.180 1.898 2.892 1.00 0.00 H ATOM 195 HH2 TRP A 17 -2.858 2.615 2.333 1.00 0.00 H ATOM 196 HZ3 TRP A 17 -1.842 1.953 0.165 1.00 0.00 H ATOM 197 HE3 TRP A 17 -3.125 0.576 -1.455 1.00 0.00 H ATOM 198 H TRP A 17 -7.897 -1.081 -3.864 1.00 0.00 H ATOM 199 N GLU A 18 -4.262 0.589 -4.863 1.00 0.00 N ATOM 200 CA GLU A 18 -3.452 0.374 -6.096 1.00 0.00 C ATOM 201 C GLU A 18 -1.955 0.471 -5.803 1.00 0.00 C ATOM 202 O GLU A 18 -1.397 1.554 -5.781 1.00 0.00 O ATOM 203 CB GLU A 18 -3.857 1.502 -7.046 1.00 0.00 C ATOM 204 CG GLU A 18 -4.481 0.910 -8.310 1.00 0.00 C ATOM 205 CD GLU A 18 -5.906 0.442 -8.008 1.00 0.00 C ATOM 206 OE1 GLU A 18 -6.774 1.292 -7.890 1.00 0.00 O ATOM 207 OE2 GLU A 18 -6.104 -0.756 -7.900 1.00 0.00 O ATOM 208 HA GLU A 18 -3.632 -0.617 -6.513 1.00 0.00 H ATOM 209 HB2 GLU A 18 -4.582 2.149 -6.552 1.00 0.00 H ATOM 210 HB3 GLU A 18 -2.976 2.084 -7.315 1.00 0.00 H ATOM 211 HG2 GLU A 18 -4.506 1.669 -9.092 1.00 0.00 H ATOM 212 HG3 GLU A 18 -3.884 0.062 -8.647 1.00 0.00 H ATOM 213 H GLU A 18 -4.017 1.353 -4.201 1.00 0.00 H ATOM 214 N MET A 19 -1.282 -0.637 -5.610 1.00 0.00 N ATOM 215 CA MET A 19 0.179 -0.547 -5.368 1.00 0.00 C ATOM 216 C MET A 19 0.824 0.071 -6.599 1.00 0.00 C ATOM 217 O MET A 19 0.735 -0.448 -7.694 1.00 0.00 O ATOM 218 CB MET A 19 0.695 -1.968 -5.164 1.00 0.00 C ATOM 219 CG MET A 19 0.283 -2.862 -6.339 1.00 0.00 C ATOM 220 SD MET A 19 -0.068 -4.532 -5.735 1.00 0.00 S ATOM 221 CE MET A 19 -1.470 -4.110 -4.672 1.00 0.00 C ATOM 222 HA MET A 19 0.411 0.063 -4.495 1.00 0.00 H ATOM 223 HB2 MET A 19 1.782 -1.948 -5.092 1.00 0.00 H ATOM 224 HB3 MET A 19 0.278 -2.372 -4.242 1.00 0.00 H ATOM 225 HG2 MET A 19 1.093 -2.902 -7.067 1.00 0.00 H ATOM 226 HG3 MET A 19 -0.609 -2.452 -6.812 1.00 0.00 H ATOM 227 HE1 MET A 19 -1.146 -3.401 -3.910 1.00 0.00 H ATOM 228 HE2 MET A 19 -2.259 -3.661 -5.275 1.00 0.00 H ATOM 229 HE3 MET A 19 -1.846 -5.014 -4.193 1.00 0.00 H ATOM 230 H MET A 19 -1.762 -1.560 -5.626 1.00 0.00 H ATOM 231 N ALA A 20 1.457 1.183 -6.431 1.00 0.00 N ATOM 232 CA ALA A 20 2.096 1.856 -7.590 1.00 0.00 C ATOM 233 C ALA A 20 3.501 2.306 -7.199 1.00 0.00 C ATOM 234 O ALA A 20 4.047 1.851 -6.212 1.00 0.00 O ATOM 235 CB ALA A 20 1.185 3.049 -7.891 1.00 0.00 C ATOM 236 HA ALA A 20 2.205 1.211 -8.462 1.00 0.00 H ATOM 237 HB1 ALA A 20 0.184 2.689 -8.130 1.00 0.00 H ATOM 238 HB2 ALA A 20 1.139 3.699 -7.017 1.00 0.00 H ATOM 239 HB3 ALA A 20 1.585 3.605 -8.739 1.00 0.00 H ATOM 240 H ALA A 20 1.520 1.608 -5.484 1.00 0.00 H ATOM 241 N LYS A 21 4.102 3.181 -7.955 1.00 0.00 N ATOM 242 CA LYS A 21 5.477 3.620 -7.592 1.00 0.00 C ATOM 243 C LYS A 21 5.553 5.136 -7.454 1.00 0.00 C ATOM 244 O LYS A 21 5.003 5.878 -8.244 1.00 0.00 O ATOM 245 CB LYS A 21 6.373 3.130 -8.729 1.00 0.00 C ATOM 246 CG LYS A 21 5.934 3.783 -10.043 1.00 0.00 C ATOM 247 CD LYS A 21 6.843 3.305 -11.177 1.00 0.00 C ATOM 248 CE LYS A 21 7.563 4.505 -11.795 1.00 0.00 C ATOM 249 NZ LYS A 21 8.859 4.590 -11.062 1.00 0.00 N ATOM 250 HA LYS A 21 5.786 3.213 -6.629 1.00 0.00 H ATOM 251 HB2 LYS A 21 7.408 3.398 -8.518 1.00 0.00 H ATOM 252 HB3 LYS A 21 6.290 2.047 -8.816 1.00 0.00 H ATOM 253 HG2 LYS A 21 4.903 3.505 -10.261 1.00 0.00 H ATOM 254 HG3 LYS A 21 6.005 4.867 -9.952 1.00 0.00 H ATOM 255 HD2 LYS A 21 7.578 2.604 -10.782 1.00 0.00 H ATOM 256 HD3 LYS A 21 6.243 2.809 -11.940 1.00 0.00 H ATOM 257 HE2 LYS A 21 6.982 5.416 -11.655 1.00 0.00 H ATOM 258 HE3 LYS A 21 7.733 4.345 -12.860 1.00 0.00 H ATOM 259 HZ1 LYS A 21 8.674 4.731 -10.048 1.00 0.00 H ATOM 260 HZ2 LYS A 21 9.392 3.707 -11.199 1.00 0.00 H ATOM 261 HZ3 LYS A 21 9.412 5.391 -11.429 1.00 0.00 H ATOM 262 H LYS A 21 3.629 3.566 -8.797 1.00 0.00 H ATOM 263 N THR A 22 6.231 5.597 -6.439 1.00 0.00 N ATOM 264 CA THR A 22 6.347 7.065 -6.226 1.00 0.00 C ATOM 265 C THR A 22 7.792 7.442 -5.904 1.00 0.00 C ATOM 266 O THR A 22 8.717 6.713 -6.196 1.00 0.00 O ATOM 267 CB THR A 22 5.441 7.360 -5.030 1.00 0.00 C ATOM 268 OG1 THR A 22 5.431 8.760 -4.784 1.00 0.00 O ATOM 269 CG2 THR A 22 5.966 6.626 -3.791 1.00 0.00 C ATOM 270 HA THR A 22 6.060 7.634 -7.110 1.00 0.00 H ATOM 271 HB THR A 22 4.429 7.019 -5.247 1.00 0.00 H ATOM 272 HG1 THR A 22 4.845 8.954 -4.010 1.00 0.00 H ATOM 273 HG23 THR A 22 5.973 5.553 -3.982 1.00 0.00 H ATOM 274 HG21 THR A 22 6.979 6.964 -3.572 1.00 0.00 H ATOM 275 HG22 THR A 22 5.318 6.841 -2.941 1.00 0.00 H ATOM 276 H THR A 22 6.691 4.938 -5.779 1.00 0.00 H ATOM 277 N SER A 23 7.980 8.578 -5.292 1.00 0.00 N ATOM 278 CA SER A 23 9.358 9.031 -4.928 1.00 0.00 C ATOM 279 C SER A 23 10.320 8.876 -6.118 1.00 0.00 C ATOM 280 O SER A 23 10.451 9.766 -6.934 1.00 0.00 O ATOM 281 CB SER A 23 9.773 8.134 -3.759 1.00 0.00 C ATOM 282 OG SER A 23 11.189 8.034 -3.719 1.00 0.00 O ATOM 283 HA SER A 23 9.385 10.087 -4.658 1.00 0.00 H ATOM 284 HB2 SER A 23 9.342 7.142 -3.891 1.00 0.00 H ATOM 285 HB3 SER A 23 9.412 8.564 -2.825 1.00 0.00 H ATOM 286 HG SER A 23 11.456 7.454 -2.963 1.00 0.00 H ATOM 287 H SER A 23 7.163 9.176 -5.054 1.00 0.00 H ATOM 288 N SER A 24 10.994 7.758 -6.231 1.00 0.00 N ATOM 289 CA SER A 24 11.936 7.570 -7.373 1.00 0.00 C ATOM 290 C SER A 24 12.034 6.090 -7.744 1.00 0.00 C ATOM 291 O SER A 24 12.046 5.728 -8.904 1.00 0.00 O ATOM 292 CB SER A 24 13.282 8.089 -6.867 1.00 0.00 C ATOM 293 OG SER A 24 13.667 9.224 -7.627 1.00 0.00 O ATOM 294 HA SER A 24 11.607 8.097 -8.269 1.00 0.00 H ATOM 295 HB2 SER A 24 14.036 7.308 -6.972 1.00 0.00 H ATOM 296 HB3 SER A 24 13.193 8.368 -5.817 1.00 0.00 H ATOM 297 HG SER A 24 14.539 9.559 -7.299 1.00 0.00 H ATOM 298 H SER A 24 10.873 7.003 -5.526 1.00 0.00 H ATOM 299 N GLY A 25 12.104 5.238 -6.767 1.00 0.00 N ATOM 300 CA GLY A 25 12.201 3.778 -7.052 1.00 0.00 C ATOM 301 C GLY A 25 11.601 2.987 -5.887 1.00 0.00 C ATOM 302 O GLY A 25 12.133 1.978 -5.471 1.00 0.00 O ATOM 303 HA3 GLY A 25 13.248 3.501 -7.178 1.00 0.00 H ATOM 304 HA2 GLY A 25 11.654 3.549 -7.966 1.00 0.00 H ATOM 305 H GLY A 25 12.092 5.575 -5.783 1.00 0.00 H ATOM 306 N GLN A 26 10.495 3.436 -5.358 1.00 0.00 N ATOM 307 CA GLN A 26 9.862 2.708 -4.221 1.00 0.00 C ATOM 308 C GLN A 26 8.381 2.452 -4.518 1.00 0.00 C ATOM 309 O GLN A 26 7.678 3.318 -5.009 1.00 0.00 O ATOM 310 CB GLN A 26 10.013 3.641 -3.019 1.00 0.00 C ATOM 311 CG GLN A 26 11.127 3.122 -2.107 1.00 0.00 C ATOM 312 CD GLN A 26 12.478 3.635 -2.608 1.00 0.00 C ATOM 313 OE1 GLN A 26 13.063 3.063 -3.506 1.00 0.00 O ATOM 314 NE2 GLN A 26 13.002 4.698 -2.062 1.00 0.00 N ATOM 315 HA GLN A 26 10.324 1.737 -4.043 1.00 0.00 H ATOM 316 HB2 GLN A 26 10.264 4.643 -3.366 1.00 0.00 H ATOM 317 HB3 GLN A 26 9.075 3.674 -2.465 1.00 0.00 H ATOM 318 HG2 GLN A 26 10.958 3.476 -1.090 1.00 0.00 H ATOM 319 HG3 GLN A 26 11.126 2.032 -2.116 1.00 0.00 H ATOM 320 HE22 GLN A 26 12.502 5.188 -1.293 1.00 0.00 H ATOM 321 HE21 GLN A 26 13.920 5.055 -2.396 1.00 0.00 H ATOM 322 H GLN A 26 10.055 4.302 -5.730 1.00 0.00 H ATOM 323 N ARG A 27 7.900 1.271 -4.227 1.00 0.00 N ATOM 324 CA ARG A 27 6.465 0.976 -4.499 1.00 0.00 C ATOM 325 C ARG A 27 5.588 1.494 -3.375 1.00 0.00 C ATOM 326 O ARG A 27 5.723 1.100 -2.234 1.00 0.00 O ATOM 327 CB ARG A 27 6.335 -0.546 -4.577 1.00 0.00 C ATOM 328 CG ARG A 27 6.100 -0.945 -6.032 1.00 0.00 C ATOM 329 CD ARG A 27 7.445 -1.090 -6.747 1.00 0.00 C ATOM 330 NE ARG A 27 7.564 -2.548 -7.046 1.00 0.00 N ATOM 331 CZ ARG A 27 6.888 -3.091 -8.032 1.00 0.00 C ATOM 332 NH1 ARG A 27 6.089 -2.371 -8.782 1.00 0.00 N ATOM 333 NH2 ARG A 27 7.012 -4.368 -8.269 1.00 0.00 N ATOM 334 HA ARG A 27 6.147 1.459 -5.423 1.00 0.00 H ATOM 335 HB2 ARG A 27 7.251 -1.012 -4.212 1.00 0.00 H ATOM 336 HB3 ARG A 27 5.494 -0.874 -3.966 1.00 0.00 H ATOM 337 HG2 ARG A 27 5.566 -1.895 -6.067 1.00 0.00 H ATOM 338 HG3 ARG A 27 5.506 -0.177 -6.528 1.00 0.00 H ATOM 339 HD2 ARG A 27 8.260 -0.762 -6.102 1.00 0.00 H ATOM 340 HD3 ARG A 27 7.455 -0.507 -7.668 1.00 0.00 H ATOM 341 HE ARG A 27 8.191 -3.141 -6.466 1.00 0.00 H ATOM 342 HH12 ARG A 27 5.561 -2.818 -9.559 1.00 0.00 H ATOM 343 HH11 ARG A 27 5.983 -1.353 -8.600 1.00 0.00 H ATOM 344 HH22 ARG A 27 6.480 -4.806 -9.048 1.00 0.00 H ATOM 345 HH21 ARG A 27 7.643 -4.948 -7.679 1.00 0.00 H ATOM 346 H ARG A 27 8.514 0.543 -3.809 1.00 0.00 H ATOM 347 N TYR A 28 4.660 2.339 -3.696 1.00 0.00 N ATOM 348 CA TYR A 28 3.740 2.840 -2.649 1.00 0.00 C ATOM 349 C TYR A 28 2.380 2.217 -2.884 1.00 0.00 C ATOM 350 O TYR A 28 2.196 1.431 -3.795 1.00 0.00 O ATOM 351 CB TYR A 28 3.702 4.374 -2.790 1.00 0.00 C ATOM 352 CG TYR A 28 2.868 4.782 -3.987 1.00 0.00 C ATOM 353 CD1 TYR A 28 3.447 4.815 -5.254 1.00 0.00 C ATOM 354 CD2 TYR A 28 1.514 5.117 -3.828 1.00 0.00 C ATOM 355 CE1 TYR A 28 2.684 5.181 -6.365 1.00 0.00 C ATOM 356 CE2 TYR A 28 0.753 5.482 -4.943 1.00 0.00 C ATOM 357 CZ TYR A 28 1.344 5.513 -6.212 1.00 0.00 C ATOM 358 OH TYR A 28 0.610 5.873 -7.317 1.00 0.00 O ATOM 359 HA TYR A 28 4.059 2.580 -1.640 1.00 0.00 H ATOM 360 HB3 TYR A 28 4.718 4.747 -2.918 1.00 0.00 H ATOM 361 HB2 TYR A 28 3.269 4.806 -1.888 1.00 0.00 H ATOM 362 HD2 TYR A 28 1.057 5.093 -2.839 1.00 0.00 H ATOM 363 HE2 TYR A 28 -0.299 5.742 -4.824 1.00 0.00 H ATOM 364 HE1 TYR A 28 3.141 5.206 -7.354 1.00 0.00 H ATOM 365 HD1 TYR A 28 4.498 4.554 -5.378 1.00 0.00 H ATOM 366 HH TYR A 28 1.187 5.839 -8.121 1.00 0.00 H ATOM 367 H TYR A 28 4.562 2.662 -4.680 1.00 0.00 H ATOM 368 N PHE A 29 1.435 2.546 -2.075 1.00 0.00 N ATOM 369 CA PHE A 29 0.099 1.958 -2.257 1.00 0.00 C ATOM 370 C PHE A 29 -0.932 3.067 -2.322 1.00 0.00 C ATOM 371 O PHE A 29 -1.342 3.640 -1.328 1.00 0.00 O ATOM 372 CB PHE A 29 -0.045 1.008 -1.074 1.00 0.00 C ATOM 373 CG PHE A 29 0.992 -0.074 -1.292 1.00 0.00 C ATOM 374 CD1 PHE A 29 2.325 0.118 -0.894 1.00 0.00 C ATOM 375 CD2 PHE A 29 0.628 -1.246 -1.956 1.00 0.00 C ATOM 376 CE1 PHE A 29 3.281 -0.874 -1.158 1.00 0.00 C ATOM 377 CE2 PHE A 29 1.585 -2.230 -2.224 1.00 0.00 C ATOM 378 CZ PHE A 29 2.909 -2.046 -1.826 1.00 0.00 C ATOM 379 HA PHE A 29 -0.046 1.407 -3.186 1.00 0.00 H ATOM 380 HB2 PHE A 29 0.144 1.534 -0.138 1.00 0.00 H ATOM 381 HB3 PHE A 29 -1.046 0.577 -1.051 1.00 0.00 H ATOM 382 HD2 PHE A 29 -0.406 -1.395 -2.267 1.00 0.00 H ATOM 383 HE2 PHE A 29 1.296 -3.143 -2.745 1.00 0.00 H ATOM 384 HZ PHE A 29 3.653 -2.814 -2.035 1.00 0.00 H ATOM 385 HE1 PHE A 29 4.315 -0.732 -0.843 1.00 0.00 H ATOM 386 HD1 PHE A 29 2.616 1.035 -0.382 1.00 0.00 H ATOM 387 H PHE A 29 1.613 3.219 -1.302 1.00 0.00 H ATOM 388 N LEU A 30 -1.309 3.384 -3.530 1.00 0.00 N ATOM 389 CA LEU A 30 -2.284 4.472 -3.777 1.00 0.00 C ATOM 390 C LEU A 30 -3.642 4.094 -3.181 1.00 0.00 C ATOM 391 O LEU A 30 -4.383 3.298 -3.729 1.00 0.00 O ATOM 392 CB LEU A 30 -2.330 4.567 -5.318 1.00 0.00 C ATOM 393 CG LEU A 30 -2.737 5.964 -5.852 1.00 0.00 C ATOM 394 CD1 LEU A 30 -2.460 7.107 -4.867 1.00 0.00 C ATOM 395 CD2 LEU A 30 -1.977 6.241 -7.142 1.00 0.00 C ATOM 396 HA LEU A 30 -2.016 5.424 -3.320 1.00 0.00 H ATOM 397 HB2 LEU A 30 -1.340 4.326 -5.706 1.00 0.00 H ATOM 398 HB3 LEU A 30 -3.050 3.836 -5.685 1.00 0.00 H ATOM 399 HG LEU A 30 -3.815 5.935 -6.011 1.00 0.00 H ATOM 400 HD21 LEU A 30 -0.906 6.220 -6.943 1.00 0.00 H ATOM 401 HD22 LEU A 30 -2.225 5.478 -7.880 1.00 0.00 H ATOM 402 HD23 LEU A 30 -2.258 7.222 -7.524 1.00 0.00 H ATOM 403 HD11 LEU A 30 -3.019 6.936 -3.947 1.00 0.00 H ATOM 404 HD12 LEU A 30 -1.394 7.143 -4.644 1.00 0.00 H ATOM 405 HD13 LEU A 30 -2.771 8.052 -5.312 1.00 0.00 H ATOM 406 H LEU A 30 -0.916 2.861 -4.338 1.00 0.00 H ATOM 407 N ASN A 31 -3.954 4.660 -2.049 1.00 0.00 N ATOM 408 CA ASN A 31 -5.244 4.362 -1.370 1.00 0.00 C ATOM 409 C ASN A 31 -6.387 5.112 -2.062 1.00 0.00 C ATOM 410 O ASN A 31 -6.546 6.305 -1.898 1.00 0.00 O ATOM 411 CB ASN A 31 -5.033 4.872 0.062 1.00 0.00 C ATOM 412 CG ASN A 31 -6.352 4.885 0.833 1.00 0.00 C ATOM 413 OD1 ASN A 31 -7.326 5.460 0.394 1.00 0.00 O ATOM 414 ND2 ASN A 31 -6.417 4.280 1.985 1.00 0.00 N ATOM 415 HA ASN A 31 -5.511 3.306 -1.396 1.00 0.00 H ATOM 416 HB2 ASN A 31 -4.326 4.219 0.574 1.00 0.00 H ATOM 417 HB3 ASN A 31 -4.630 5.884 0.026 1.00 0.00 H ATOM 418 HD22 ASN A 31 -5.582 3.787 2.361 1.00 0.00 H ATOM 419 HD21 ASN A 31 -7.304 4.290 2.528 1.00 0.00 H ATOM 420 H ASN A 31 -3.290 5.331 -1.613 1.00 0.00 H ATOM 421 N HIS A 32 -7.188 4.421 -2.825 1.00 0.00 N ATOM 422 CA HIS A 32 -8.323 5.101 -3.513 1.00 0.00 C ATOM 423 C HIS A 32 -9.514 5.206 -2.560 1.00 0.00 C ATOM 424 O HIS A 32 -10.345 6.083 -2.678 1.00 0.00 O ATOM 425 CB HIS A 32 -8.660 4.206 -4.707 1.00 0.00 C ATOM 426 CG HIS A 32 -8.677 5.034 -5.962 1.00 0.00 C ATOM 427 ND1 HIS A 32 -9.545 6.101 -6.133 1.00 0.00 N ATOM 428 CD2 HIS A 32 -7.937 4.964 -7.117 1.00 0.00 C ATOM 429 CE1 HIS A 32 -9.309 6.625 -7.350 1.00 0.00 C ATOM 430 NE2 HIS A 32 -8.338 5.970 -7.992 1.00 0.00 N ATOM 431 HA HIS A 32 -8.075 6.114 -3.830 1.00 0.00 H ATOM 432 HB2 HIS A 32 -7.908 3.422 -4.798 1.00 0.00 H ATOM 433 HB3 HIS A 32 -9.640 3.752 -4.557 1.00 0.00 H ATOM 434 HD2 HIS A 32 -7.155 4.232 -7.318 1.00 0.00 H ATOM 435 HE1 HIS A 32 -9.845 7.480 -7.762 1.00 0.00 H ATOM 436 H HIS A 32 -7.036 3.400 -2.953 1.00 0.00 H ATOM 437 N ILE A 33 -9.595 4.313 -1.617 1.00 0.00 N ATOM 438 CA ILE A 33 -10.727 4.347 -0.645 1.00 0.00 C ATOM 439 C ILE A 33 -10.817 5.724 0.018 1.00 0.00 C ATOM 440 O ILE A 33 -11.887 6.270 0.201 1.00 0.00 O ATOM 441 CB ILE A 33 -10.409 3.262 0.391 1.00 0.00 C ATOM 442 CG1 ILE A 33 -9.026 3.496 1.013 1.00 0.00 C ATOM 443 CG2 ILE A 33 -10.441 1.892 -0.287 1.00 0.00 C ATOM 444 CD1 ILE A 33 -8.725 2.384 2.022 1.00 0.00 C ATOM 445 HA ILE A 33 -11.687 4.168 -1.129 1.00 0.00 H ATOM 446 HB ILE A 33 -11.156 3.302 1.183 1.00 0.00 H ATOM 447 HG12 ILE A 33 -8.269 3.490 0.229 1.00 0.00 H ATOM 448 HG13 ILE A 33 -9.014 4.461 1.521 1.00 0.00 H ATOM 449 HD11 ILE A 33 -9.482 2.392 2.806 1.00 0.00 H ATOM 450 HD12 ILE A 33 -8.737 1.420 1.513 1.00 0.00 H ATOM 451 HD13 ILE A 33 -7.742 2.552 2.463 1.00 0.00 H ATOM 452 HG21 ILE A 33 -11.432 1.718 -0.706 1.00 0.00 H ATOM 453 HG22 ILE A 33 -9.698 1.865 -1.084 1.00 0.00 H ATOM 454 HG23 ILE A 33 -10.215 1.119 0.448 1.00 0.00 H ATOM 455 H ILE A 33 -8.868 3.573 -1.540 1.00 0.00 H ATOM 456 N ASP A 34 -9.701 6.286 0.378 1.00 0.00 N ATOM 457 CA ASP A 34 -9.709 7.628 1.031 1.00 0.00 C ATOM 458 C ASP A 34 -8.738 8.580 0.317 1.00 0.00 C ATOM 459 O ASP A 34 -8.343 9.595 0.856 1.00 0.00 O ATOM 460 CB ASP A 34 -9.247 7.372 2.466 1.00 0.00 C ATOM 461 CG ASP A 34 -9.650 8.554 3.350 1.00 0.00 C ATOM 462 OD1 ASP A 34 -10.780 9.000 3.231 1.00 0.00 O ATOM 463 OD2 ASP A 34 -8.822 8.993 4.131 1.00 0.00 O ATOM 464 HA ASP A 34 -10.693 8.096 0.993 1.00 0.00 H ATOM 465 HB2 ASP A 34 -9.714 6.461 2.841 1.00 0.00 H ATOM 466 HB3 ASP A 34 -8.163 7.257 2.484 1.00 0.00 H ATOM 467 H ASP A 34 -8.798 5.798 0.210 1.00 0.00 H ATOM 468 N GLN A 35 -8.355 8.261 -0.891 1.00 0.00 N ATOM 469 CA GLN A 35 -7.417 9.150 -1.642 1.00 0.00 C ATOM 470 C GLN A 35 -6.145 9.412 -0.826 1.00 0.00 C ATOM 471 O GLN A 35 -6.055 10.374 -0.091 1.00 0.00 O ATOM 472 CB GLN A 35 -8.191 10.450 -1.858 1.00 0.00 C ATOM 473 CG GLN A 35 -9.057 10.324 -3.113 1.00 0.00 C ATOM 474 CD GLN A 35 -8.199 10.582 -4.353 1.00 0.00 C ATOM 475 OE1 GLN A 35 -7.292 11.390 -4.322 1.00 0.00 O ATOM 476 NE2 GLN A 35 -8.448 9.922 -5.452 1.00 0.00 N ATOM 477 HA GLN A 35 -7.096 8.701 -2.582 1.00 0.00 H ATOM 478 HB2 GLN A 35 -8.828 10.642 -0.994 1.00 0.00 H ATOM 479 HB3 GLN A 35 -7.489 11.275 -1.981 1.00 0.00 H ATOM 480 HG2 GLN A 35 -9.478 9.320 -3.165 1.00 0.00 H ATOM 481 HG3 GLN A 35 -9.865 11.054 -3.072 1.00 0.00 H ATOM 482 HE22 GLN A 35 -9.224 9.230 -5.479 1.00 0.00 H ATOM 483 HE21 GLN A 35 -7.870 10.088 -6.301 1.00 0.00 H ATOM 484 H GLN A 35 -8.704 7.386 -1.331 1.00 0.00 H ATOM 485 N THR A 36 -5.159 8.565 -0.960 1.00 0.00 N ATOM 486 CA THR A 36 -3.884 8.760 -0.204 1.00 0.00 C ATOM 487 C THR A 36 -2.811 7.807 -0.742 1.00 0.00 C ATOM 488 O THR A 36 -3.076 6.987 -1.595 1.00 0.00 O ATOM 489 CB THR A 36 -4.211 8.422 1.257 1.00 0.00 C ATOM 490 OG1 THR A 36 -5.310 7.520 1.309 1.00 0.00 O ATOM 491 CG2 THR A 36 -4.562 9.703 2.015 1.00 0.00 C ATOM 492 HA THR A 36 -3.502 9.776 -0.303 1.00 0.00 H ATOM 493 HB THR A 36 -3.342 7.955 1.720 1.00 0.00 H ATOM 494 HG1 THR A 36 -5.076 6.689 0.825 1.00 0.00 H ATOM 495 HG23 THR A 36 -3.718 10.391 1.973 1.00 0.00 H ATOM 496 HG21 THR A 36 -5.435 10.168 1.556 1.00 0.00 H ATOM 497 HG22 THR A 36 -4.783 9.460 3.054 1.00 0.00 H ATOM 498 H THR A 36 -5.262 7.749 -1.597 1.00 0.00 H ATOM 499 N THR A 37 -1.605 7.901 -0.250 1.00 0.00 N ATOM 500 CA THR A 37 -0.528 6.984 -0.737 1.00 0.00 C ATOM 501 C THR A 37 0.332 6.513 0.434 1.00 0.00 C ATOM 502 O THR A 37 0.981 7.301 1.091 1.00 0.00 O ATOM 503 CB THR A 37 0.324 7.813 -1.701 1.00 0.00 C ATOM 504 OG1 THR A 37 0.954 8.865 -0.984 1.00 0.00 O ATOM 505 CG2 THR A 37 -0.554 8.400 -2.801 1.00 0.00 C ATOM 506 HA THR A 37 -0.945 6.100 -1.220 1.00 0.00 H ATOM 507 HB THR A 37 1.080 7.172 -2.155 1.00 0.00 H ATOM 508 HG1 THR A 37 1.506 9.403 -1.606 1.00 0.00 H ATOM 509 HG23 THR A 37 -1.036 7.591 -3.350 1.00 0.00 H ATOM 510 HG21 THR A 37 -1.314 9.041 -2.354 1.00 0.00 H ATOM 511 HG22 THR A 37 0.063 8.986 -3.483 1.00 0.00 H ATOM 512 H THR A 37 -1.394 8.612 0.479 1.00 0.00 H ATOM 513 N THR A 38 0.359 5.237 0.693 1.00 0.00 N ATOM 514 CA THR A 38 1.204 4.735 1.816 1.00 0.00 C ATOM 515 C THR A 38 2.224 3.732 1.279 1.00 0.00 C ATOM 516 O THR A 38 1.928 2.941 0.409 1.00 0.00 O ATOM 517 CB THR A 38 0.238 4.066 2.796 1.00 0.00 C ATOM 518 OG1 THR A 38 0.962 3.596 3.924 1.00 0.00 O ATOM 519 CG2 THR A 38 -0.459 2.893 2.113 1.00 0.00 C ATOM 520 HA THR A 38 1.763 5.533 2.305 1.00 0.00 H ATOM 521 HB THR A 38 -0.510 4.790 3.117 1.00 0.00 H ATOM 522 HG1 THR A 38 0.337 3.163 4.559 1.00 0.00 H ATOM 523 HG23 THR A 38 -1.014 3.256 1.248 1.00 0.00 H ATOM 524 HG21 THR A 38 0.287 2.167 1.790 1.00 0.00 H ATOM 525 HG22 THR A 38 -1.146 2.421 2.815 1.00 0.00 H ATOM 526 H THR A 38 -0.203 4.574 0.122 1.00 0.00 H ATOM 527 N TRP A 39 3.426 3.763 1.780 1.00 0.00 N ATOM 528 CA TRP A 39 4.458 2.810 1.278 1.00 0.00 C ATOM 529 C TRP A 39 4.096 1.384 1.707 1.00 0.00 C ATOM 530 O TRP A 39 4.322 0.434 0.986 1.00 0.00 O ATOM 531 CB TRP A 39 5.791 3.226 1.923 1.00 0.00 C ATOM 532 CG TRP A 39 6.000 4.714 1.860 1.00 0.00 C ATOM 533 CD1 TRP A 39 5.708 5.578 2.863 1.00 0.00 C ATOM 534 CD2 TRP A 39 6.568 5.523 0.782 1.00 0.00 C ATOM 535 NE1 TRP A 39 6.047 6.858 2.467 1.00 0.00 N ATOM 536 CE2 TRP A 39 6.584 6.877 1.199 1.00 0.00 C ATOM 537 CE3 TRP A 39 7.065 5.225 -0.504 1.00 0.00 C ATOM 538 CZ2 TRP A 39 7.072 7.891 0.380 1.00 0.00 C ATOM 539 CZ3 TRP A 39 7.558 6.246 -1.327 1.00 0.00 C ATOM 540 CH2 TRP A 39 7.564 7.575 -0.887 1.00 0.00 C ATOM 541 HA TRP A 39 4.523 2.832 0.190 1.00 0.00 H ATOM 542 HB2 TRP A 39 5.791 2.913 2.967 1.00 0.00 H ATOM 543 HB3 TRP A 39 6.608 2.732 1.397 1.00 0.00 H ATOM 544 HE1 TRP A 39 5.913 7.705 3.056 1.00 0.00 H ATOM 545 HD1 TRP A 39 5.276 5.307 3.826 1.00 0.00 H ATOM 546 HZ2 TRP A 39 7.070 8.925 0.726 1.00 0.00 H ATOM 547 HH2 TRP A 39 7.953 8.362 -1.533 1.00 0.00 H ATOM 548 HZ3 TRP A 39 7.940 6.003 -2.319 1.00 0.00 H ATOM 549 HE3 TRP A 39 7.066 4.195 -0.859 1.00 0.00 H ATOM 550 H TRP A 39 3.665 4.448 2.525 1.00 0.00 H ATOM 551 N GLN A 40 3.538 1.230 2.877 1.00 0.00 N ATOM 552 CA GLN A 40 3.166 -0.135 3.351 1.00 0.00 C ATOM 553 C GLN A 40 1.664 -0.369 3.162 1.00 0.00 C ATOM 554 O GLN A 40 0.921 0.536 2.839 1.00 0.00 O ATOM 555 CB GLN A 40 3.528 -0.150 4.836 1.00 0.00 C ATOM 556 CG GLN A 40 5.050 -0.172 4.990 1.00 0.00 C ATOM 557 CD GLN A 40 5.503 1.064 5.769 1.00 0.00 C ATOM 558 OE1 GLN A 40 6.335 1.819 5.304 1.00 0.00 O ATOM 559 NE2 GLN A 40 4.987 1.305 6.943 1.00 0.00 N ATOM 560 HA GLN A 40 3.682 -0.920 2.798 1.00 0.00 H ATOM 561 HB2 GLN A 40 3.127 0.742 5.317 1.00 0.00 H ATOM 562 HB3 GLN A 40 3.102 -1.037 5.305 1.00 0.00 H ATOM 563 HG2 GLN A 40 5.348 -1.071 5.530 1.00 0.00 H ATOM 564 HG3 GLN A 40 5.515 -0.171 4.004 1.00 0.00 H ATOM 565 HE22 GLN A 40 4.275 0.659 7.341 1.00 0.00 H ATOM 566 HE21 GLN A 40 5.287 2.143 7.481 1.00 0.00 H ATOM 567 H GLN A 40 3.353 2.058 3.478 1.00 0.00 H ATOM 568 N ASP A 41 1.214 -1.577 3.360 1.00 0.00 N ATOM 569 CA ASP A 41 -0.237 -1.870 3.192 1.00 0.00 C ATOM 570 C ASP A 41 -0.936 -1.896 4.559 1.00 0.00 C ATOM 571 O ASP A 41 -0.306 -2.160 5.565 1.00 0.00 O ATOM 572 CB ASP A 41 -0.291 -3.250 2.537 1.00 0.00 C ATOM 573 CG ASP A 41 0.366 -4.278 3.461 1.00 0.00 C ATOM 574 OD1 ASP A 41 -0.184 -4.530 4.521 1.00 0.00 O ATOM 575 OD2 ASP A 41 1.406 -4.797 3.093 1.00 0.00 O ATOM 576 HA ASP A 41 -0.743 -1.114 2.591 1.00 0.00 H ATOM 577 HB2 ASP A 41 -1.330 -3.529 2.362 1.00 0.00 H ATOM 578 HB3 ASP A 41 0.241 -3.223 1.586 1.00 0.00 H ATOM 579 H ASP A 41 1.869 -2.337 3.635 1.00 0.00 H ATOM 580 N PRO A 42 -2.217 -1.620 4.554 1.00 0.00 N ATOM 581 CA PRO A 42 -2.994 -1.615 5.818 1.00 0.00 C ATOM 582 C PRO A 42 -3.204 -3.046 6.320 1.00 0.00 C ATOM 583 O PRO A 42 -3.444 -3.275 7.489 1.00 0.00 O ATOM 584 CB PRO A 42 -4.323 -0.978 5.423 1.00 0.00 C ATOM 585 CG PRO A 42 -4.453 -1.233 3.954 1.00 0.00 C ATOM 586 CD PRO A 42 -3.057 -1.289 3.391 1.00 0.00 C ATOM 587 HA PRO A 42 -2.495 -1.079 6.625 1.00 0.00 H ATOM 588 HD3 PRO A 42 -2.979 -2.060 2.624 1.00 0.00 H ATOM 589 HD2 PRO A 42 -2.771 -0.326 2.967 1.00 0.00 H ATOM 590 HG3 PRO A 42 -5.015 -0.427 3.482 1.00 0.00 H ATOM 591 HG2 PRO A 42 -4.965 -2.180 3.782 1.00 0.00 H ATOM 592 HB2 PRO A 42 -5.147 -1.441 5.967 1.00 0.00 H ATOM 593 HB3 PRO A 42 -4.311 0.093 5.627 1.00 0.00 H ATOM 594 N ARG A 43 -3.116 -4.011 5.445 1.00 0.00 N ATOM 595 CA ARG A 43 -3.311 -5.426 5.872 1.00 0.00 C ATOM 596 C ARG A 43 -2.121 -6.281 5.430 1.00 0.00 C ATOM 597 O ARG A 43 -1.787 -6.340 4.262 1.00 0.00 O ATOM 598 CB ARG A 43 -4.590 -5.879 5.168 1.00 0.00 C ATOM 599 CG ARG A 43 -5.703 -6.064 6.201 1.00 0.00 C ATOM 600 CD ARG A 43 -6.917 -6.713 5.531 1.00 0.00 C ATOM 601 NE ARG A 43 -7.660 -7.373 6.645 1.00 0.00 N ATOM 602 CZ ARG A 43 -7.192 -8.458 7.218 1.00 0.00 C ATOM 603 NH1 ARG A 43 -6.061 -8.993 6.830 1.00 0.00 N ATOM 604 NH2 ARG A 43 -7.865 -9.012 8.190 1.00 0.00 N ATOM 605 HA ARG A 43 -3.386 -5.524 6.955 1.00 0.00 H ATOM 606 HB2 ARG A 43 -4.891 -5.125 4.440 1.00 0.00 H ATOM 607 HB3 ARG A 43 -4.408 -6.824 4.656 1.00 0.00 H ATOM 608 HG2 ARG A 43 -5.347 -6.704 7.008 1.00 0.00 H ATOM 609 HG3 ARG A 43 -5.987 -5.093 6.607 1.00 0.00 H ATOM 610 HD2 ARG A 43 -6.600 -7.448 4.791 1.00 0.00 H ATOM 611 HD3 ARG A 43 -7.538 -5.959 5.048 1.00 0.00 H ATOM 612 HE ARG A 43 -8.560 -6.968 6.972 1.00 0.00 H ATOM 613 HH12 ARG A 43 -5.706 -9.853 7.295 1.00 0.00 H ATOM 614 HH11 ARG A 43 -5.518 -8.558 6.057 1.00 0.00 H ATOM 615 HH22 ARG A 43 -7.502 -9.871 8.650 1.00 0.00 H ATOM 616 HH21 ARG A 43 -8.764 -8.594 8.504 1.00 0.00 H ATOM 617 H ARG A 43 -2.910 -3.792 4.449 1.00 0.00 H ATOM 618 N LYS A 44 -1.478 -6.943 6.352 1.00 0.00 N ATOM 619 CA LYS A 44 -0.310 -7.794 5.982 1.00 0.00 C ATOM 620 C LYS A 44 -0.592 -9.258 6.326 1.00 0.00 C ATOM 621 O LYS A 44 -1.101 -9.961 5.468 1.00 0.00 O ATOM 622 CB LYS A 44 0.850 -7.259 6.821 1.00 0.00 C ATOM 623 CG LYS A 44 2.176 -7.682 6.186 1.00 0.00 C ATOM 624 CD LYS A 44 2.391 -6.901 4.889 1.00 0.00 C ATOM 625 CE LYS A 44 3.006 -7.822 3.834 1.00 0.00 C ATOM 626 NZ LYS A 44 2.320 -7.457 2.562 1.00 0.00 N ATOM 627 HA LYS A 44 -0.092 -7.756 4.915 1.00 0.00 H ATOM 628 OXT LYS A 44 -0.296 -9.653 7.443 1.00 0.00 O ATOM 629 HB2 LYS A 44 0.797 -6.171 6.863 1.00 0.00 H ATOM 630 HB3 LYS A 44 0.785 -7.663 7.831 1.00 0.00 H ATOM 631 HG2 LYS A 44 2.993 -7.473 6.876 1.00 0.00 H ATOM 632 HG3 LYS A 44 2.151 -8.750 5.968 1.00 0.00 H ATOM 633 HD2 LYS A 44 1.434 -6.524 4.529 1.00 0.00 H ATOM 634 HD3 LYS A 44 3.063 -6.063 5.076 1.00 0.00 H ATOM 635 HE2 LYS A 44 2.823 -8.867 4.083 1.00 0.00 H ATOM 636 HE3 LYS A 44 4.080 -7.651 3.754 1.00 0.00 H ATOM 637 HZ1 LYS A 44 1.297 -7.616 2.663 1.00 0.00 H ATOM 638 HZ2 LYS A 44 2.497 -6.455 2.349 1.00 0.00 H ATOM 639 HZ3 LYS A 44 2.689 -8.047 1.789 1.00 0.00 H ATOM 640 H LYS A 44 -1.780 -6.877 7.345 1.00 0.00 H TER 641 LYS A 44 HETATM 642 C ACE A 1 6.837 15.215 1.139 1.00 0.18 C HETATM 643 O ACE A 1 5.848 15.736 1.616 1.00 -0.40 O HETATM 644 CH3 ACE A 1 7.295 15.560 -0.280 1.00 0.03 C HETATM 645 H1 ACE A 1 8.202 14.987 -0.522 1.00 0.05 H HETATM 646 H2 ACE A 1 7.514 16.636 -0.343 1.00 0.05 H HETATM 647 H3 ACE A 1 6.498 15.305 -0.995 1.00 0.05 H HETATM 648 N ACE A 1 7.576 14.340 1.765 1.00 -0.25 N HETATM 649 CA ACE A 1 7.785 12.994 1.167 1.00 0.13 C HETATM 650 C ACE A 1 6.440 12.347 0.818 1.00 0.20 C HETATM 651 O ACE A 1 5.393 12.890 1.099 1.00 -0.39 O HETATM 652 N ACE A 1 6.472 11.187 0.207 1.00 -0.26 N HETATM 653 CA ACE A 1 5.205 10.481 -0.172 1.00 0.13 C HETATM 654 C ACE A 1 4.385 11.333 -1.158 1.00 0.21 C HETATM 655 O ACE A 1 4.294 12.535 -1.008 1.00 -0.39 O HETATM 656 N ACE A 1 3.814 10.682 -2.147 1.00 -0.25 N HETATM 657 CA ACE A 1 3.006 11.406 -3.160 1.00 0.13 C HETATM 658 C ACE A 1 1.647 11.819 -2.575 1.00 0.21 C HETATM 659 O ACE A 1 0.832 10.973 -2.269 1.00 -0.39 O HETATM 660 N ACE A 1 1.436 13.107 -2.444 1.00 -0.25 N HETATM 661 CA ACE A 1 0.149 13.603 -1.898 1.00 0.13 C HETATM 662 C ACE A 1 -0.959 13.460 -2.948 1.00 0.20 C HETATM 663 O ACE A 1 -1.028 14.216 -3.896 1.00 -0.39 O HETATM 664 N ACE A 1 -1.824 12.494 -2.789 1.00 -0.27 N HETATM 665 CA ACE A 1 -2.924 12.306 -3.784 1.00 0.10 C HETATM 666 C ACE A 1 -3.669 13.625 -4.010 1.00 0.06 C HETATM 667 O ACE A 1 -3.555 14.167 -5.096 1.00 -0.57 O HETATM 668 OXT ACE A 1 -4.339 14.069 -3.091 1.00 -0.57 O HETATM 669 CB ACE A 1 -3.857 11.266 -3.156 1.00 0.01 C HETATM 670 CG ACE A 1 -4.482 10.408 -4.239 1.00 -0.05 C HETATM 671 CD1 ACE A 1 -4.890 10.983 -5.452 1.00 -0.07 C HETATM 672 CE1 ACE A 1 -5.469 10.185 -6.446 1.00 -0.04 C HETATM 673 CZ ACE A 1 -5.642 8.812 -6.230 1.00 0.08 C HETATM 674 CE2 ACE A 1 -5.236 8.238 -5.020 1.00 -0.04 C HETATM 675 CD2 ACE A 1 -4.656 9.036 -4.026 1.00 -0.07 C HETATM 676 H41 ACE A 1 -4.341 8.590 -3.090 1.00 0.05 H HETATM 677 H43 ACE A 1 -5.370 7.176 -4.852 1.00 0.05 H HETATM 678 OH ACE A 1 -6.213 8.027 -7.210 1.00 -0.34 O HETATM 679 H44 ACE A 1 -7.003 7.624 -6.871 1.00 0.25 H HETATM 680 H42 ACE A 1 -5.784 10.630 -7.383 1.00 0.05 H HETATM 681 H40 ACE A 1 -4.757 12.046 -5.620 1.00 0.05 H HETATM 682 H38 ACE A 1 -4.651 11.781 -2.595 1.00 0.04 H HETATM 683 H39 ACE A 1 -3.281 10.626 -2.472 1.00 0.04 H HETATM 684 H37 ACE A 1 -2.523 11.940 -4.741 1.00 0.07 H HETATM 685 H36 ACE A 1 -1.750 11.881 -2.002 1.00 0.19 H HETATM 686 CB ACE A 1 0.427 15.073 -1.601 1.00 -0.01 C HETATM 687 CG ACE A 1 1.545 15.452 -2.521 1.00 -0.03 C HETATM 688 CD ACE A 1 2.354 14.205 -2.779 1.00 0.04 C HETATM 689 H34 ACE A 1 2.661 14.150 -3.834 1.00 0.05 H HETATM 690 H35 ACE A 1 3.246 14.178 -2.136 1.00 0.05 H HETATM 691 H32 ACE A 1 2.176 16.220 -2.050 1.00 0.03 H HETATM 692 H33 ACE A 1 1.139 15.840 -3.467 1.00 0.03 H HETATM 693 H30 ACE A 1 0.729 15.204 -0.551 1.00 0.03 H HETATM 694 H31 ACE A 1 -0.465 15.684 -1.805 1.00 0.03 H HETATM 695 H29 ACE A 1 -0.132 13.060 -0.983 1.00 0.08 H HETATM 696 CB ACE A 1 2.812 10.375 -4.268 1.00 -0.01 C HETATM 697 CG ACE A 1 2.940 9.049 -3.589 1.00 -0.03 C HETATM 698 CD ACE A 1 3.866 9.236 -2.416 1.00 0.04 C HETATM 699 H27 ACE A 1 3.514 8.664 -1.545 1.00 0.05 H HETATM 700 H28 ACE A 1 4.889 8.923 -2.672 1.00 0.05 H HETATM 701 H25 ACE A 1 3.359 8.308 -4.285 1.00 0.03 H HETATM 702 H26 ACE A 1 1.954 8.708 -3.240 1.00 0.03 H HETATM 703 H23 ACE A 1 3.585 10.489 -5.042 1.00 0.03 H HETATM 704 H24 ACE A 1 1.817 10.481 -4.725 1.00 0.03 H HETATM 705 H22 ACE A 1 3.538 12.294 -3.531 1.00 0.08 H HETATM 706 CB ACE A 1 4.439 10.272 1.139 1.00 -0.01 C HETATM 707 CG ACE A 1 3.253 9.339 0.893 1.00 -0.04 C HETATM 708 CD1 ACE A 1 3.758 7.904 0.732 1.00 -0.06 C HETATM 709 H16 ACE A 1 2.905 7.233 0.555 1.00 0.02 H HETATM 710 H17 ACE A 1 4.284 7.595 1.648 1.00 0.02 H HETATM 711 H18 ACE A 1 4.449 7.852 -0.122 1.00 0.02 H HETATM 712 CD2 ACE A 1 2.291 9.412 2.080 1.00 -0.06 C HETATM 713 H19 ACE A 1 1.928 10.444 2.195 1.00 0.02 H HETATM 714 H20 ACE A 1 2.815 9.103 2.996 1.00 0.02 H HETATM 715 H21 ACE A 1 1.438 8.741 1.902 1.00 0.02 H HETATM 716 H15 ACE A 1 2.728 9.648 -0.023 1.00 0.03 H HETATM 717 H13 ACE A 1 4.073 11.241 1.508 1.00 0.03 H HETATM 718 H14 ACE A 1 5.109 9.824 1.888 1.00 0.03 H HETATM 719 H12 ACE A 1 5.434 9.511 -0.636 1.00 0.08 H HETATM 720 H11 ACE A 1 7.354 10.768 -0.009 1.00 0.19 H HETATM 721 CB ACE A 1 8.492 12.209 2.266 1.00 -0.01 C HETATM 722 CG ACE A 1 8.095 12.882 3.538 1.00 -0.03 C HETATM 723 CD ACE A 1 7.837 14.331 3.211 1.00 0.04 C HETATM 724 H9 ACE A 1 6.964 14.706 3.766 1.00 0.05 H HETATM 725 H10 ACE A 1 8.716 14.947 3.451 1.00 0.05 H HETATM 726 H7 ACE A 1 8.906 12.801 4.277 1.00 0.03 H HETATM 727 H8 ACE A 1 7.183 12.418 3.942 1.00 0.03 H HETATM 728 H5 ACE A 1 9.583 12.251 2.131 1.00 0.03 H HETATM 729 H6 ACE A 1 8.162 11.159 2.265 1.00 0.03 H HETATM 730 H4 ACE A 1 8.411 13.057 0.264 1.00 0.08 H CONECT 1 2 20 21 22 CONECT 20 1 CONECT 21 1 CONECT 22 1 CONECT 642 643 644 648 CONECT 643 642 CONECT 644 642 645 646 647 CONECT 645 644 CONECT 646 644 CONECT 647 644 CONECT 648 642 649 723 CONECT 649 648 650 721 730 CONECT 650 649 651 652 CONECT 651 650 CONECT 652 650 653 720 CONECT 653 652 654 706 719 CONECT 654 653 655 656 CONECT 655 654 CONECT 656 654 657 698 CONECT 657 656 658 696 705 CONECT 658 657 659 660 CONECT 659 658 CONECT 660 658 661 688 CONECT 661 660 662 686 695 CONECT 662 661 663 664 CONECT 663 662 CONECT 664 662 665 685 CONECT 665 664 666 669 684 CONECT 666 665 667 668 CONECT 667 666 CONECT 668 666 CONECT 669 665 670 682 683 CONECT 670 669 671 675 CONECT 671 670 672 681 CONECT 672 671 673 680 CONECT 673 672 674 678 CONECT 674 673 675 677 CONECT 675 670 674 676 CONECT 676 675 CONECT 677 674 CONECT 678 673 679 CONECT 679 678 CONECT 680 672 CONECT 681 671 CONECT 682 669 CONECT 683 669 CONECT 684 665 CONECT 685 664 CONECT 686 661 687 693 694 CONECT 687 686 688 691 692 CONECT 688 660 687 689 690 CONECT 689 688 CONECT 690 688 CONECT 691 687 CONECT 692 687 CONECT 693 686 CONECT 694 686 CONECT 695 661 CONECT 696 657 697 703 704 CONECT 697 696 698 701 702 CONECT 698 656 697 699 700 CONECT 699 698 CONECT 700 698 CONECT 701 697 CONECT 702 697 CONECT 703 696 CONECT 704 696 CONECT 705 657 CONECT 706 653 707 717 718 CONECT 707 706 708 712 716 CONECT 708 707 709 710 711 CONECT 709 708 CONECT 710 708 CONECT 711 708 CONECT 712 707 713 714 715 CONECT 713 712 CONECT 714 712 CONECT 715 712 CONECT 716 707 CONECT 717 706 CONECT 718 706 CONECT 719 653 CONECT 720 652 CONECT 721 649 722 728 729 CONECT 722 721 723 726 727 CONECT 723 648 722 724 725 CONECT 724 723 CONECT 725 723 CONECT 726 722 CONECT 727 722 CONECT 728 721 CONECT 729 721 CONECT 730 649 MASTER 0 0 0 0 0 0 0 0 729 1 93 4 END
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Protein Sequence Similarity
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RCSB PDB
PDBbind
46aa, >1JMQ_1|Chain... *
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PDBbind
40aa, >1K9Q_1|Chain... at 97%
Complexes with the same small molecule ligand
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6-mer
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PDBbind
6-mer
1zfp
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PDBbind
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RCSB PDB
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6-mer
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RCSB PDB
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PDBbind
6-mer
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PDBbind
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2w76
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6-mer
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RCSB PDB
PDBbind
6-mer
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PDBbind
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3bv9
RCSB PDB
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6-mer
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RCSB PDB
PDBbind
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PDBbind
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PDBbind
6-mer
3kd7
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PDBbind
6-mer
3luo
RCSB PDB
PDBbind
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3nth
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PDBbind
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RCSB PDB
PDBbind
6-mer
3psl
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3q4j
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PDBbind
6-mer
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PDBbind
6-mer
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PDBbind
6-mer
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RCSB PDB
PDBbind
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PDBbind
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PDBbind
6-mer
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PDBbind
6-mer
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PDBbind
6-mer
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PDBbind
6-mer
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PDBbind
6-mer
3zn0
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PDBbind
6-mer
3zn1
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PDBbind
6-mer
4a0j
RCSB PDB
PDBbind
6-mer
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RCSB PDB
PDBbind
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4er2
RCSB PDB
PDBbind
6-mer
4exh
RCSB PDB
PDBbind
6-mer
4fr3
RCSB PDB
PDBbind
6-mer
4fys
RCSB PDB
PDBbind
6-mer
4fz3
RCSB PDB
PDBbind
6-mer
4gye
RCSB PDB
PDBbind
6-mer
4gzf
RCSB PDB
PDBbind
6-mer
4ifi
RCSB PDB
PDBbind
6-mer
4ikn
RCSB PDB
PDBbind
6-mer
4j09
RCSB PDB
PDBbind
6-mer
4j77
RCSB PDB
PDBbind
6-mer
4j79
RCSB PDB
PDBbind
6-mer
4j86
RCSB PDB
PDBbind
6-mer
4j8b
RCSB PDB
PDBbind
6-mer
4jj7
RCSB PDB
PDBbind
6-mer
4jj8
RCSB PDB
PDBbind
6-mer
4jje
RCSB PDB
PDBbind
6-mer
4jr0
RCSB PDB
PDBbind
6-mer
4k3o
RCSB PDB
PDBbind
6-mer
4k3p
RCSB PDB
PDBbind
6-mer
4k3q
RCSB PDB
PDBbind
6-mer
4k3r
RCSB PDB
PDBbind
6-mer
4ny3
RCSB PDB
PDBbind
6-mer
4o9w
RCSB PDB
PDBbind
6-mer
4ou3
RCSB PDB
PDBbind
6-mer
4tsz
RCSB PDB
PDBbind
6-mer
4tt2
RCSB PDB
PDBbind
6-mer
4wk2
RCSB PDB
PDBbind
6-mer
4wvt
RCSB PDB
PDBbind
6-mer
4x9r
RCSB PDB
PDBbind
6-mer
4x9v
RCSB PDB
PDBbind
6-mer
4ynl
RCSB PDB
PDBbind
6-mer
5a2i
RCSB PDB
PDBbind
6-mer
5a2j
RCSB PDB
PDBbind
6-mer
5a2k
RCSB PDB
PDBbind
6-mer
5e1b
RCSB PDB
PDBbind
6-mer
5e1d
RCSB PDB
PDBbind
6-mer
5e1m
RCSB PDB
PDBbind
6-mer
5e1o
RCSB PDB
PDBbind
6-mer
5epk
RCSB PDB
PDBbind
6-mer
5epl
RCSB PDB
PDBbind
6-mer
5eq0
RCSB PDB
PDBbind
6-mer
5fot
RCSB PDB
PDBbind
6-mer
5fou
RCSB PDB
PDBbind
6-mer
5fov
RCSB PDB
PDBbind
6-mer
5fow
RCSB PDB
PDBbind
6-mer
5fox
RCSB PDB
PDBbind
6-mer
5fpk
RCSB PDB
PDBbind
6-mer
5gwz
RCSB PDB
PDBbind
6-mer
5hvp
RCSB PDB
PDBbind
6-mer
5izf
RCSB PDB
PDBbind
6-mer
5l7k
RCSB PDB
PDBbind
6-mer
5lrg
RCSB PDB
PDBbind
6-mer
5lrj
RCSB PDB
PDBbind
6-mer
5lrk
RCSB PDB
PDBbind
6-mer
5lso
RCSB PDB
PDBbind
6-mer
5tpc
RCSB PDB
PDBbind
6-mer
5w94
RCSB PDB
PDBbind
6-mer
5y24
RCSB PDB
PDBbind
6-mer
6apr
RCSB PDB
PDBbind
6-mer
6asz
RCSB PDB
PDBbind
6-mer
6at0
RCSB PDB
PDBbind
6-mer
6cdg
RCSB PDB
PDBbind
6-mer
6cgt
RCSB PDB
PDBbind
6-mer
6do4
RCSB PDB
PDBbind
6-mer
6do5
RCSB PDB
PDBbind
6-mer
6dub
RCSB PDB
PDBbind
6-mer
6eqx
RCSB PDB
PDBbind
6-mer
7hvp
RCSB PDB
PDBbind
6-mer
6rhe
RCSB PDB
PDBbind
6-mer
6nsx
RCSB PDB
PDBbind
6-mer
6nsv
RCSB PDB
PDBbind
6-mer
6jij
RCSB PDB
PDBbind
6-mer
6im4
RCSB PDB
PDBbind
6-mer
6hzd
RCSB PDB
PDBbind
6-mer
6hzc
RCSB PDB
PDBbind
6-mer
6hp5
RCSB PDB
PDBbind
6-mer
6hmy
RCSB PDB
PDBbind
6-mer
6hle
RCSB PDB
PDBbind
6-mer
6fvo
RCSB PDB
PDBbind
6-mer
6fvn
RCSB PDB
PDBbind
6-mer
6fvm
RCSB PDB
PDBbind
6-mer
6fvl
RCSB PDB
PDBbind
6-mer
6efk
RCSB PDB
PDBbind
6-mer
6a30
RCSB PDB
PDBbind
6-mer
5zw6
RCSB PDB
PDBbind
6-mer
5zvw
RCSB PDB
PDBbind
6-mer
Entry Information
PDB ID
1k9r
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
65 kda yes-associated protein
Ligand Name
6-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=500uM
Release Year
2001
Protein/NA Sequence
Check fasta file
Primary Reference
J.Mol.Biol. v314 pp. 1147-56, 2001
Ligand Properties
Formula
C
3
2
H
4
5
N
5
O
8
Molecular Weight
627.728
Exact Mass
627.327
No. of atoms
90
No. of bonds
93
Polar Surface Area
176.66
LOGP Value
2.88 (
Computed with XLOGP3
)
1.62 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 8
No. of Rotatable Bonds: 16
No. of Nitrogen and Oxygen Atoms: 13
No. of Rings: 4
Canonical SMILES
CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)C)C
InChI String
InChI=1S/C32H45N5O8/c1-19(2)17-23(33-28(40)25-7-4-14-35(25)20(3)38)30(42)37-16-6-9-27(37)31(43)36-15-5-8-26(36)29(41)34-24(32(44)45)18-21-10-12-22(39)13-11-21/h10-13,19,23-27,39H,4-9,14-18H2,1-3H3,(H,33,40)(H,34,41)(H,44,45)/t23-,24-,25-,26-,27-/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):
P46937
Entrez Gene ID
NCBI Entrez Gene ID:
10413
ASD
Information of known allosteric effects of PDB entries
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times since Nov 2007.
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