data_PRDCC_001197
# 
_chem_comp.id                                    PRD_001197 
_chem_comp.name                                  "iCAL36(Ac-K-1) peptide" 
_chem_comp.formula                               "C53 H85 N16 O16" 
_chem_comp.formula_weight                        1202.340 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_001197 N1  N1  N 0 1 N N N ?      ?      ?      17.128  0.514  -0.218 ALA 1  N    polymer 1 1 1   ? ? ? 
PRD_001197 C1  C1  C 0 1 N N S ?      ?      ?      16.030  1.463  -0.443 ALA 1  CA   polymer 1 1 2   ? ? ? 
PRD_001197 C2  C2  C 0 1 N N N ?      ?      ?      14.759  0.704  -0.720 ALA 1  C    polymer 1 1 3   ? ? ? 
PRD_001197 O1  O1  O 0 1 N N N ?      ?      ?      14.660  -0.457 -0.383 ALA 1  O    polymer 1 1 4   ? ? ? 
PRD_001197 C3  C3  C 0 1 N N N ?      ?      ?      15.845  2.333  0.801  ALA 1  CB   polymer 1 1 5   ? ? ? 
PRD_001197 N2  N2  N 0 1 N N N ?      ?      ?      13.730  1.314  -1.341 ASN 2  N    polymer 1 1 6   ? ? ? 
PRD_001197 C4  C4  C 0 1 N N S ?      ?      ?      12.533  0.551  -1.699 ASN 2  CA   polymer 1 1 7   ? ? ? 
PRD_001197 C5  C5  C 0 1 N N N ?      ?      ?      11.582  0.531  -0.530 ASN 2  C    polymer 1 1 8   ? ? ? 
PRD_001197 O2  O2  O 0 1 N N N ?      ?      ?      11.876  1.099  0.501  ASN 2  O    polymer 1 1 9   ? ? ? 
PRD_001197 C6  C6  C 0 1 N N N ?      ?      ?      11.849  1.207  -2.901 ASN 2  CB   polymer 1 1 10  ? ? ? 
PRD_001197 C7  C7  C 0 1 N N N ?      ?      ?      12.766  1.145  -4.095 ASN 2  CG   polymer 1 1 11  ? ? ? 
PRD_001197 O3  O3  O 0 1 N N N ?      ?      ?      13.885  0.691  -3.978 ASN 2  OD1  polymer 1 1 12  ? ? ? 
PRD_001197 N3  N3  N 0 1 N N N ?      ?      ?      12.342  1.594  -5.293 ASN 2  ND2  polymer 1 1 13  ? ? ? 
PRD_001197 N4  N4  N 0 1 N N N ?      ?      ?      10.405  -0.118 -0.629 SER 3  N    polymer 1 1 14  ? ? ? 
PRD_001197 C8  C8  C 0 1 N N S ?      ?      ?      9.481   -0.138 0.507  SER 3  CA   polymer 1 1 15  ? ? ? 
PRD_001197 C9  C9  C 0 1 N N N ?      ?      ?      8.075   -0.349 0.008  SER 3  C    polymer 1 1 16  ? ? ? 
PRD_001197 O4  O4  O 0 1 N N N ?      ?      ?      7.865   -0.470 -1.180 SER 3  O    polymer 1 1 17  ? ? ? 
PRD_001197 C10 C10 C 0 1 N N N ?      ?      ?      9.862   -1.277 1.455  SER 3  CB   polymer 1 1 18  ? ? ? 
PRD_001197 O5  O5  O 0 1 N N N ?      ?      ?      9.674   -2.530 0.793  SER 3  OG   polymer 1 1 19  ? ? ? 
PRD_001197 N5  N5  N 0 1 N N N 22.240 26.508 16.156 7.050   -0.402 0.882  ARG 4  N    polymer 1 1 20  ? ? ? 
PRD_001197 C11 C11 C 0 1 N N S 21.888 27.899 15.891 5.683   -0.607 0.396  ARG 4  CA   polymer 1 1 21  ? ? ? 
PRD_001197 C12 C12 C 0 1 N N N 20.392 28.133 16.085 4.706   -0.037 1.392  ARG 4  C    polymer 1 1 22  ? ? ? 
PRD_001197 O6  O6  O 0 1 N N N 19.981 29.178 16.596 5.111   0.488  2.408  ARG 4  O    polymer 1 1 23  ? ? ? 
PRD_001197 C13 C13 C 0 1 N N N 22.317 28.292 14.479 5.422   -2.104 0.225  ARG 4  CB   polymer 1 1 24  ? ? ? 
PRD_001197 C14 C14 C 0 1 N N N 22.397 29.786 14.240 6.330   -2.657 -0.876 ARG 4  CG   polymer 1 1 25  ? ? ? 
PRD_001197 C15 C15 C 0 1 N N N 23.112 30.073 12.936 6.068   -4.155 -1.048 ARG 4  CD   polymer 1 1 26  ? ? ? 
PRD_001197 N6  N6  N 0 1 N N N 23.127 31.495 12.618 6.937   -4.685 -2.101 ARG 4  NE   polymer 1 1 27  ? ? ? 
PRD_001197 C16 C16 C 0 1 N N N 22.158 32.119 11.961 6.880   -6.010 -2.433 ARG 4  CZ   polymer 1 1 28  ? ? ? 
PRD_001197 N7  N7  N 0 1 N N N 21.092 31.444 11.555 6.034   -6.820 -1.798 ARG 4  NH1  polymer 1 1 29  ? ? ? 
PRD_001197 N8  N8  N 1 1 N N N 22.253 33.417 11.709 7.670   -6.492 -3.391 ARG 4  NH2  polymer 1 1 30  ? ? ? 
PRD_001197 N9  N9  N 0 1 N N N 19.583 27.157 15.673 3.381   -0.111 1.155  TRP 5  N    polymer 1 1 31  ? ? ? 
PRD_001197 C17 C17 C 0 1 N N S 18.151 27.171 15.959 2.431   0.442  2.123  TRP 5  CA   polymer 1 1 32  ? ? ? 
PRD_001197 C18 C18 C 0 1 N N N 17.878 26.369 17.223 1.105   -0.261 1.984  TRP 5  C    polymer 1 1 33  ? ? ? 
PRD_001197 O7  O7  O 0 1 N N N 18.597 25.422 17.532 0.776   -0.728 0.914  TRP 5  O    polymer 1 1 34  ? ? ? 
PRD_001197 C19 C19 C 0 1 N N N 17.344 26.549 14.823 2.246   1.938  1.858  TRP 5  CB   polymer 1 1 35  ? ? ? 
PRD_001197 C20 C20 C 0 1 Y N N 17.617 27.102 13.460 3.552   2.654  2.088  TRP 5  CG   polymer 1 1 36  ? ? ? 
PRD_001197 C21 C21 C 0 1 Y N N 18.140 28.326 13.148 3.938   3.265  3.219  TRP 5  CD1  polymer 1 1 37  ? ? ? 
PRD_001197 C22 C22 C 0 1 Y N N 17.382 26.432 12.220 4.642   2.810  1.122  TRP 5  CD2  polymer 1 1 38  ? ? ? 
PRD_001197 N10 N10 N 0 1 Y N N 18.244 28.454 11.779 5.185   3.805  3.055  TRP 5  NE1  polymer 1 1 39  ? ? ? 
PRD_001197 C23 C23 C 0 1 Y N N 17.788 27.302 11.188 5.644   3.545  1.783  TRP 5  CE2  polymer 1 1 40  ? ? ? 
PRD_001197 C24 C24 C 0 1 Y N N 16.877 25.173 11.881 4.835   2.400  -0.198 TRP 5  CE3  polymer 1 1 41  ? ? ? 
PRD_001197 C25 C25 C 0 1 Y N N 17.693 26.955 9.838  6.820   3.853  1.107  TRP 5  CZ2  polymer 1 1 42  ? ? ? 
PRD_001197 C26 C26 C 0 1 Y N N 16.785 24.829 10.540 5.998   2.715  -0.843 TRP 5  CZ3  polymer 1 1 43  ? ? ? 
PRD_001197 C27 C27 C 0 1 Y N N 17.192 25.716 9.536  6.990   3.438  -0.195 TRP 5  CH2  polymer 1 1 44  ? ? ? 
PRD_001197 N11 N11 N 0 1 N N N 16.855 26.714 17.912 0.285   -0.370 3.048  PRO 6  N    polymer 1 1 45  ? ? ? 
PRD_001197 C28 C28 C 0 1 N N S 16.453 25.982 19.096 -0.992  -1.097 3.074  PRO 6  CA   polymer 1 1 46  ? ? ? 
PRD_001197 C29 C29 C 0 1 N N N 15.681 24.706 18.700 -1.932  -0.520 2.048  PRO 6  C    polymer 1 1 47  ? ? ? 
PRD_001197 O8  O8  O 0 1 N N N 15.117 24.656 17.662 -1.578  0.411  1.356  PRO 6  O    polymer 1 1 48  ? ? ? 
PRD_001197 C30 C30 C 0 1 N N N 15.531 26.967 19.783 -1.588  -0.926 4.487  PRO 6  CB   polymer 1 1 49  ? ? ? 
PRD_001197 C31 C31 C 0 1 N N N 14.915 27.723 18.688 -0.889  0.359  5.005  PRO 6  CG   polymer 1 1 50  ? ? ? 
PRD_001197 C32 C32 C 0 1 N N N 16.064 27.942 17.746 0.524   0.216  4.379  PRO 6  CD   polymer 1 1 51  ? ? ? 
PRD_001197 N12 N12 N 0 1 N N N 15.686 23.735 19.601 -3.168  -1.038 1.899  THR 7  N    polymer 1 1 52  ? ? ? 
PRD_001197 C33 C33 C 0 1 N N S 14.888 22.538 19.413 -4.082  -0.477 0.901  THR 7  CA   polymer 1 1 53  ? ? ? 
PRD_001197 C34 C34 C 0 1 N N N 14.064 22.336 20.667 -5.505  -0.756 1.311  THR 7  C    polymer 1 1 54  ? ? ? 
PRD_001197 O9  O9  O 0 1 N N N 14.566 22.506 21.778 -5.739  -1.581 2.169  THR 7  O    polymer 1 1 55  ? ? ? 
PRD_001197 C35 C35 C 0 1 N N R 15.785 21.320 19.201 -3.808  -1.119 -0.460 THR 7  CB   polymer 1 1 56  ? ? ? 
PRD_001197 O10 O10 O 0 1 N N N 16.522 21.501 17.991 -4.010  -2.531 -0.370 THR 7  OG1  polymer 1 1 57  ? ? ? 
PRD_001197 C36 C36 C 0 1 N N N 14.959 20.042 19.087 -2.363  -0.836 -0.876 THR 7  CG2  polymer 1 1 58  ? ? ? 
PRD_001197 N13 N13 N 0 1 N N N 12.795 21.978 20.497 -6.518  -0.089 0.724  SER 8  N    polymer 1 1 59  ? ? ? 
PRD_001197 C37 C37 C 0 1 N N S 11.936 21.670 21.630 -7.892  -0.283 1.193  SER 8  CA   polymer 1 1 60  ? ? ? 
PRD_001197 C38 C38 C 0 1 N N N 11.308 20.306 21.406 -8.854  0.035  0.077  SER 8  C    polymer 1 1 61  ? ? ? 
PRD_001197 O11 O11 O 0 1 N N N 10.852 19.994 20.303 -8.433  0.389  -1.004 SER 8  O    polymer 1 1 62  ? ? ? 
PRD_001197 C39 C39 C 0 1 N N N 10.825 22.709 21.780 -8.163  0.644  2.379  SER 8  CB   polymer 1 1 63  ? ? ? 
PRD_001197 O12 O12 O 0 1 N N N 11.350 24.003 22.043 -8.101  2.004  1.944  SER 8  OG   polymer 1 1 64  ? ? ? 
PRD_001197 O13 O13 O 0 1 N N N 14.230 19.337 27.527 -13.479 -6.971 -0.605 ALY 9  OH   polymer 1 1 65  ? ? ? 
PRD_001197 C40 C40 C 0 1 N N N 14.646 18.410 26.831 -14.503 -6.358 -0.387 ALY 9  CH   polymer 1 1 66  ? ? ? 
PRD_001197 C41 C41 C 0 1 N N N 16.157 18.243 26.621 -15.794 -7.102 -0.165 ALY 9  CH3  polymer 1 1 67  ? ? ? 
PRD_001197 N14 N14 N 0 1 N N N 13.417 17.534 25.946 -14.485 -5.011 -0.343 ALY 9  NZ   polymer 1 1 68  ? ? ? 
PRD_001197 C42 C42 C 0 1 N N N 14.297 16.688 25.093 -13.229 -4.287 -0.559 ALY 9  CE   polymer 1 1 69  ? ? ? 
PRD_001197 C43 C43 C 0 1 N N N 13.538 16.078 23.925 -13.484 -2.782 -0.457 ALY 9  CD   polymer 1 1 70  ? ? ? 
PRD_001197 C44 C44 C 0 1 N N N 12.873 17.150 23.078 -12.173 -2.026 -0.682 ALY 9  CG   polymer 1 1 71  ? ? ? 
PRD_001197 C45 C45 C 0 1 N N N 11.375 17.204 23.332 -12.428 -0.521 -0.580 ALY 9  CB   polymer 1 1 72  ? ? ? 
PRD_001197 C46 C46 C 0 1 N N S 10.628 18.206 22.451 -11.116 0.234  -0.805 ALY 9  CA   polymer 1 1 73  ? ? ? 
PRD_001197 N15 N15 N 0 1 N N N 11.297 19.499 22.463 -10.182 -0.075 0.279  ALY 9  N    polymer 1 1 74  ? ? ? 
PRD_001197 C47 C47 C 0 1 N N N 9.210  18.405 22.963 -11.388 1.717  -0.827 ALY 9  C    polymer 1 1 75  ? ? ? 
PRD_001197 O14 O14 O 0 1 N N N 9.003  18.942 24.052 -10.854 2.443  -0.016 ALY 9  O    polymer 1 1 76  ? ? ? 
PRD_001197 N16 N16 N 0 1 N N N 8.233  17.983 22.170 -12.225 2.235  -1.748 ILE 10 N    polymer 1 1 77  ? ? ? 
PRD_001197 C48 C48 C 0 1 N N S 6.834  18.257 22.474 -12.489 3.676  -1.769 ILE 10 CA   polymer 1 1 78  ? ? ? 
PRD_001197 C49 C49 C 0 1 N N N 5.957  17.044 22.240 -13.592 3.999  -0.795 ILE 10 C    polymer 1 1 79  ? ? ? 
PRD_001197 O15 O15 O 0 1 N N N 6.417  16.013 21.725 -14.106 3.116  -0.149 ILE 10 O    polymer 1 1 80  ? ? ? 
PRD_001197 C50 C50 C 0 1 N N S 6.281  19.435 21.635 -12.913 4.096  -3.178 ILE 10 CB   polymer 1 1 81  ? ? ? 
PRD_001197 C51 C51 C 0 1 N N N 6.346  19.132 20.140 -13.068 5.617  -3.231 ILE 10 CG1  polymer 1 1 82  ? ? ? 
PRD_001197 C52 C52 C 0 1 N N N 7.036  20.725 21.951 -14.248 3.434  -3.527 ILE 10 CG2  polymer 1 1 83  ? ? ? 
PRD_001197 C53 C53 C 0 1 N N N 5.724  20.238 19.287 -13.370 6.049  -4.668 ILE 10 CD1  polymer 1 1 84  ? ? ? 
PRD_001197 O16 O16 O 0 1 N Y N 4.772  17.113 22.559 -14.005 5.267  -0.645 ILE 10 OXT  polymer 1 1 85  ? ? ? 
PRD_001197 H1  H1  H 0 1 N N N ?      ?      ?      18.005  0.998  -0.094 ALA 1  H    polymer 1 1 86  ? ? ? 
PRD_001197 H2  H2  H 0 1 N Y N ?      ?      ?      16.932  -0.086 0.570  ALA 1  H2   polymer 1 1 87  ? ? ? 
PRD_001197 H3  H3  H 0 1 N N N ?      ?      ?      16.268  2.097  -1.298 ALA 1  HA   polymer 1 1 88  ? ? ? 
PRD_001197 H4  H4  H 0 1 N N N ?      ?      ?      16.764  2.883  1.001  ALA 1  HB1  polymer 1 1 89  ? ? ? 
PRD_001197 H5  H5  H 0 1 N N N ?      ?      ?      15.030  3.038  0.634  ALA 1  HB2  polymer 1 1 90  ? ? ? 
PRD_001197 H6  H6  H 0 1 N N N ?      ?      ?      15.607  1.699  1.656  ALA 1  HB3  polymer 1 1 91  ? ? ? 
PRD_001197 H7  H7  H 0 1 N N N ?      ?      ?      13.783  2.260  -1.552 ASN 2  H    polymer 1 1 92  ? ? ? 
PRD_001197 H8  H8  H 0 1 N N N ?      ?      ?      12.816  -0.470 -1.955 ASN 2  HA   polymer 1 1 93  ? ? ? 
PRD_001197 H9  H9  H 0 1 N N N ?      ?      ?      10.923  0.677  -3.125 ASN 2  HB2  polymer 1 1 94  ? ? ? 
PRD_001197 H10 H10 H 0 1 N N N ?      ?      ?      11.625  2.247  -2.668 ASN 2  HB3  polymer 1 1 95  ? ? ? 
PRD_001197 H11 H11 H 0 0 N N N ?      ?      ?      11.448  1.957  -5.387 ASN 2  HD21 polymer 1 1 96  ? ? ? 
PRD_001197 H12 H12 H 0 0 N N N ?      ?      ?      12.933  1.554  -6.062 ASN 2  HD22 polymer 1 1 97  ? ? ? 
PRD_001197 H13 H13 H 0 1 N N N ?      ?      ?      10.170  -0.573 -1.453 SER 3  H    polymer 1 1 98  ? ? ? 
PRD_001197 H14 H14 H 0 1 N N N ?      ?      ?      9.539   0.812  1.039  SER 3  HA   polymer 1 1 99  ? ? ? 
PRD_001197 H15 H15 H 0 1 N N N ?      ?      ?      10.907  -1.173 1.746  SER 3  HB2  polymer 1 1 100 ? ? ? 
PRD_001197 H16 H16 H 0 1 N N N ?      ?      ?      9.231   -1.237 2.343  SER 3  HB3  polymer 1 1 101 ? ? ? 
PRD_001197 H17 H17 H 0 1 N N N ?      ?      ?      9.896   -3.299 1.336  SER 3  HG   polymer 1 1 102 ? ? ? 
PRD_001197 H18 H18 H 0 1 N N N 23.021 26.262 16.730 7.218   -0.304 1.832  ARG 4  H    polymer 1 1 103 ? ? ? 
PRD_001197 H19 H19 H 0 1 N N N 22.427 28.543 16.601 5.559   -0.104 -0.563 ARG 4  HA   polymer 1 1 104 ? ? ? 
PRD_001197 H20 H20 H 0 1 N N N 23.311 27.860 14.289 5.632   -2.619 1.162  ARG 4  HB2  polymer 1 1 105 ? ? ? 
PRD_001197 H21 H21 H 0 1 N N N 21.591 27.869 13.769 4.379   -2.262 -0.051 ARG 4  HB3  polymer 1 1 106 ? ? ? 
PRD_001197 H22 H22 H 0 1 N N N 21.379 30.201 14.195 6.119   -2.142 -1.813 ARG 4  HG2  polymer 1 1 107 ? ? ? 
PRD_001197 H23 H23 H 0 1 N N N 22.948 30.257 15.067 7.372   -2.500 -0.600 ARG 4  HG3  polymer 1 1 108 ? ? ? 
PRD_001197 H24 H24 H 0 1 N N N 24.150 29.717 13.015 6.278   -4.670 -0.110 ARG 4  HD2  polymer 1 1 109 ? ? ? 
PRD_001197 H25 H25 H 0 1 N N N 22.600 29.534 12.125 5.026   -4.313 -1.323 ARG 4  HD3  polymer 1 1 110 ? ? ? 
PRD_001197 H26 H26 H 0 1 N N N 23.916 32.034 12.913 7.553   -4.095 -2.564 ARG 4  HE   polymer 1 1 111 ? ? ? 
PRD_001197 H27 H27 H 0 0 N N N 20.361 31.914 11.060 5.459   -6.469 -1.100 ARG 4  HH11 polymer 1 1 112 ? ? ? 
PRD_001197 H28 H28 H 0 0 N N N 21.018 30.465 11.744 5.994   -7.760 -2.033 ARG 4  HH12 polymer 1 1 113 ? ? ? 
PRD_001197 H29 H29 H 0 0 N N N 21.521 33.885 11.213 8.286   -5.902 -3.854 ARG 4  HH21 polymer 1 1 114 ? ? ? 
PRD_001197 H30 H30 H 0 0 N N N 23.056 33.928 12.014 7.630   -7.432 -3.626 ARG 4  HH22 polymer 1 1 115 ? ? ? 
PRD_001197 H31 H31 H 0 1 N N N 19.967 26.394 15.154 3.057   -0.531 0.343  TRP 5  H    polymer 1 1 116 ? ? ? 
PRD_001197 H32 H32 H 0 1 N N N 17.812 28.206 16.112 2.815   0.297  3.132  TRP 5  HA   polymer 1 1 117 ? ? ? 
PRD_001197 H33 H33 H 0 1 N N N 17.564 25.471 14.802 1.927   2.087  0.826  TRP 5  HB2  polymer 1 1 118 ? ? ? 
PRD_001197 H34 H34 H 0 1 N N N 16.277 26.701 15.043 1.489   2.335  2.534  TRP 5  HB3  polymer 1 1 119 ? ? ? 
PRD_001197 H35 H35 H 0 1 N N N 18.428 29.080 13.866 3.352   3.322  4.124  TRP 5  HD1  polymer 1 1 120 ? ? ? 
PRD_001197 H36 H36 H 0 1 N N N 18.595 29.256 11.295 5.674   4.295  3.734  TRP 5  HE1  polymer 1 1 121 ? ? ? 
PRD_001197 H37 H37 H 0 1 N N N 16.564 24.481 12.649 4.068   1.836  -0.708 TRP 5  HE3  polymer 1 1 122 ? ? ? 
PRD_001197 H38 H38 H 0 1 N N N 18.003 27.638 9.061  7.597   4.417  1.602  TRP 5  HZ2  polymer 1 1 123 ? ? ? 
PRD_001197 H39 H39 H 0 1 N N N 16.393 23.861 10.266 6.147   2.397  -1.864 TRP 5  HZ3  polymer 1 1 124 ? ? ? 
PRD_001197 H40 H40 H 0 1 N N N 17.109 25.417 8.501  7.904   3.678  -0.718 TRP 5  HH2  polymer 1 1 125 ? ? ? 
PRD_001197 H41 H41 H 0 1 N N N 17.311 25.732 19.737 -0.821  -2.154 2.868  PRO 6  HA   polymer 1 1 126 ? ? ? 
PRD_001197 H42 H42 H 0 1 N N N 14.765 26.438 20.369 -2.667  -0.783 4.436  PRO 6  HB2  polymer 1 1 127 ? ? ? 
PRD_001197 H43 H43 H 0 1 N N N 16.101 27.636 20.444 -1.340  -1.780 5.117  PRO 6  HB3  polymer 1 1 128 ? ? ? 
PRD_001197 H44 H44 H 0 1 N N N 14.114 27.142 18.207 -1.393  1.253  4.640  PRO 6  HG2  polymer 1 1 129 ? ? ? 
PRD_001197 H45 H45 H 0 1 N N N 14.509 28.680 19.047 -0.833  0.362  6.094  PRO 6  HG3  polymer 1 1 130 ? ? ? 
PRD_001197 H46 H46 H 0 1 N N N 16.646 28.831 18.030 1.142   -0.449 4.981  PRO 6  HD2  polymer 1 1 131 ? ? ? 
PRD_001197 H47 H47 H 0 1 N N N 15.712 28.050 16.709 0.997   1.194  4.285  PRO 6  HD3  polymer 1 1 132 ? ? ? 
PRD_001197 H48 H48 H 0 1 N N N 16.248 23.828 20.423 -3.451  -1.783 2.452  THR 7  H    polymer 1 1 133 ? ? ? 
PRD_001197 H49 H49 H 0 1 N N N 14.219 22.654 18.547 -3.928  0.600  0.832  THR 7  HA   polymer 1 1 134 ? ? ? 
PRD_001197 H50 H50 H 0 1 N N N 16.471 21.228 20.056 -4.488  -0.702 -1.202 THR 7  HB   polymer 1 1 135 ? ? ? 
PRD_001197 H51 H51 H 0 1 N N N 17.085 20.749 17.847 -4.906  -2.784 -0.110 THR 7  HG1  polymer 1 1 136 ? ? ? 
PRD_001197 H52 H52 H 0 0 N N N 15.630 19.184 18.935 -1.682  -1.350 -0.196 THR 7  HG21 polymer 1 1 137 ? ? ? 
PRD_001197 H53 H53 H 0 0 N N N 14.380 19.896 20.011 -2.200  -1.195 -1.892 THR 7  HG22 polymer 1 1 138 ? ? ? 
PRD_001197 H54 H54 H 0 0 N N N 14.271 20.125 18.233 -2.176  0.237  -0.835 THR 7  HG23 polymer 1 1 139 ? ? ? 
PRD_001197 H55 H55 H 0 1 N N N 12.423 21.919 19.571 -6.338  0.521  -0.009 SER 8  H    polymer 1 1 140 ? ? ? 
PRD_001197 H56 H56 H 0 1 N N N 12.530 21.645 22.556 -8.027  -1.319 1.504  SER 8  HA   polymer 1 1 141 ? ? ? 
PRD_001197 H57 H57 H 0 1 N N N 10.241 22.744 20.849 -9.154  0.437  2.784  SER 8  HB2  polymer 1 1 142 ? ? ? 
PRD_001197 H58 H58 H 0 1 N N N 10.170 22.414 22.613 -7.412  0.475  3.151  SER 8  HB3  polymer 1 1 143 ? ? ? 
PRD_001197 H59 H59 H 0 1 N N N 10.636 24.623 22.131 -8.264  2.649  2.646  SER 8  HG   polymer 1 1 144 ? ? ? 
PRD_001197 H60 H60 H 0 0 N N N 16.693 19.036 27.164 -15.613 -8.174 -0.237 ALY 9  HH31 polymer 1 1 145 ? ? ? 
PRD_001197 H61 H61 H 0 0 N N N 16.473 17.260 27.001 -16.184 -6.865 0.825  ALY 9  HH32 polymer 1 1 146 ? ? ? 
PRD_001197 H62 H62 H 0 0 N N N 16.388 18.313 25.548 -16.520 -6.804 -0.922 ALY 9  HH33 polymer 1 1 147 ? ? ? 
PRD_001197 H63 H63 H 0 1 N N N 12.420 17.586 25.998 -15.303 -4.520 -0.168 ALY 9  HZ   polymer 1 1 148 ? ? ? 
PRD_001197 H64 H64 H 0 1 N N N 15.115 17.309 24.700 -12.504 -4.585 0.198  ALY 9  HE3  polymer 1 1 149 ? ? ? 
PRD_001197 H65 H65 H 0 1 N N N 14.715 15.877 25.708 -12.839 -4.523 -1.549 ALY 9  HE2  polymer 1 1 150 ? ? ? 
PRD_001197 H66 H66 H 0 1 N N N 14.241 15.511 23.298 -14.210 -2.484 -1.213 ALY 9  HD3  polymer 1 1 151 ? ? ? 
PRD_001197 H67 H67 H 0 1 N N N 12.765 15.399 24.315 -13.874 -2.546 0.534  ALY 9  HD2  polymer 1 1 152 ? ? ? 
PRD_001197 H68 H68 H 0 1 N N N 13.314 18.127 23.325 -11.447 -2.324 0.075  ALY 9  HG3  polymer 1 1 153 ? ? ? 
PRD_001197 H69 H69 H 0 1 N N N 13.048 16.927 22.015 -11.783 -2.263 -1.672 ALY 9  HG2  polymer 1 1 154 ? ? ? 
PRD_001197 H70 H70 H 0 1 N N N 10.957 16.203 23.148 -13.153 -0.223 -1.337 ALY 9  HB3  polymer 1 1 155 ? ? ? 
PRD_001197 H71 H71 H 0 1 N N N 11.213 17.481 24.384 -12.818 -0.285 0.410  ALY 9  HB2  polymer 1 1 156 ? ? ? 
PRD_001197 H72 H72 H 0 1 N N N 10.587 17.816 21.423 -10.681 -0.069 -1.758 ALY 9  HA   polymer 1 1 157 ? ? ? 
PRD_001197 H73 H73 H 0 1 N N N 11.766 19.791 23.297 -10.519 -0.359 1.144  ALY 9  H    polymer 1 1 158 ? ? ? 
PRD_001197 H74 H74 H 0 1 N N N 8.462  17.465 21.345 -12.652 1.654  -2.396 ILE 10 H    polymer 1 1 159 ? ? ? 
PRD_001197 H75 H75 H 0 1 N N N 6.751  18.537 23.535 -11.585 4.215  -1.486 ILE 10 HA   polymer 1 1 160 ? ? ? 
PRD_001197 H76 H76 H 0 1 N N N 5.226  19.580 21.910 -12.154 3.783  -3.894 ILE 10 HB   polymer 1 1 161 ? ? ? 
PRD_001197 H77 H77 H 0 0 N N N 7.401  19.015 19.850 -13.888 5.922  -2.580 ILE 10 HG12 polymer 1 1 162 ? ? ? 
PRD_001197 H78 H78 H 0 0 N N N 5.806  18.193 19.947 -12.144 6.088  -2.897 ILE 10 HG13 polymer 1 1 163 ? ? ? 
PRD_001197 H79 H79 H 0 0 N N N 6.628  21.547 21.345 -14.550 3.734  -4.530 ILE 10 HG21 polymer 1 1 164 ? ? ? 
PRD_001197 H80 H80 H 0 0 N N N 6.922  20.965 23.019 -14.137 2.351  -3.489 ILE 10 HG22 polymer 1 1 165 ? ? ? 
PRD_001197 H81 H81 H 0 0 N N N 8.103  20.592 21.717 -15.007 3.748  -2.810 ILE 10 HG23 polymer 1 1 166 ? ? ? 
PRD_001197 H82 H82 H 0 0 N N N 5.799  19.967 18.223 -13.481 7.132  -4.706 ILE 10 HD11 polymer 1 1 167 ? ? ? 
PRD_001197 H83 H83 H 0 0 N N N 4.666  20.361 19.561 -12.551 5.744  -5.319 ILE 10 HD12 polymer 1 1 168 ? ? ? 
PRD_001197 H84 H84 H 0 0 N N N 6.260  21.182 19.463 -14.295 5.577  -5.002 ILE 10 HD13 polymer 1 1 169 ? ? ? 
PRD_001197 H85 H85 H 0 1 N Y N 4.338  16.295 22.347 -14.716 5.425  -0.008 ILE 10 HXT  polymer 1 1 170 ? ? ? 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
PRD_001197 N1  C1  SING N N 1   
PRD_001197 N1  H1  SING N N 2   
PRD_001197 N1  H2  SING N N 3   
PRD_001197 C1  C2  SING N N 4   
PRD_001197 C1  C3  SING N N 5   
PRD_001197 C1  H3  SING N N 6   
PRD_001197 C2  O1  DOUB N N 7   
PRD_001197 C3  H4  SING N N 8   
PRD_001197 C3  H5  SING N N 9   
PRD_001197 C3  H6  SING N N 10  
PRD_001197 N2  C4  SING N N 11  
PRD_001197 N2  H7  SING N N 12  
PRD_001197 C4  C5  SING N N 13  
PRD_001197 C4  C6  SING N N 14  
PRD_001197 C4  H8  SING N N 15  
PRD_001197 C5  O2  DOUB N N 16  
PRD_001197 C6  C7  SING N N 17  
PRD_001197 C6  H9  SING N N 18  
PRD_001197 C6  H10 SING N N 19  
PRD_001197 C7  O3  DOUB N N 20  
PRD_001197 C7  N3  SING N N 21  
PRD_001197 N3  H11 SING N N 22  
PRD_001197 N3  H12 SING N N 23  
PRD_001197 N4  C8  SING N N 24  
PRD_001197 N4  H13 SING N N 25  
PRD_001197 C8  C9  SING N N 26  
PRD_001197 C8  C10 SING N N 27  
PRD_001197 C8  H14 SING N N 28  
PRD_001197 C9  O4  DOUB N N 29  
PRD_001197 C10 O5  SING N N 30  
PRD_001197 C10 H15 SING N N 31  
PRD_001197 C10 H16 SING N N 32  
PRD_001197 O5  H17 SING N N 33  
PRD_001197 N5  C11 SING N N 34  
PRD_001197 N5  H18 SING N N 35  
PRD_001197 C11 C12 SING N N 36  
PRD_001197 C11 C13 SING N N 37  
PRD_001197 C11 H19 SING N N 38  
PRD_001197 C12 O6  DOUB N N 39  
PRD_001197 C13 C14 SING N N 40  
PRD_001197 C13 H20 SING N N 41  
PRD_001197 C13 H21 SING N N 42  
PRD_001197 C14 C15 SING N N 43  
PRD_001197 C14 H22 SING N N 44  
PRD_001197 C14 H23 SING N N 45  
PRD_001197 C15 N6  SING N N 46  
PRD_001197 C15 H24 SING N N 47  
PRD_001197 C15 H25 SING N N 48  
PRD_001197 N6  C16 SING N N 49  
PRD_001197 N6  H26 SING N N 50  
PRD_001197 C16 N7  SING N N 51  
PRD_001197 C16 N8  DOUB N N 52  
PRD_001197 N7  H27 SING N N 53  
PRD_001197 N7  H28 SING N N 54  
PRD_001197 N8  H29 SING N N 55  
PRD_001197 N8  H30 SING N N 56  
PRD_001197 N9  C17 SING N N 57  
PRD_001197 N9  H31 SING N N 58  
PRD_001197 C17 C18 SING N N 59  
PRD_001197 C17 C19 SING N N 60  
PRD_001197 C17 H32 SING N N 61  
PRD_001197 C18 O7  DOUB N N 62  
PRD_001197 C19 C20 SING N N 63  
PRD_001197 C19 H33 SING N N 64  
PRD_001197 C19 H34 SING N N 65  
PRD_001197 C20 C21 DOUB Y N 66  
PRD_001197 C20 C22 SING Y N 67  
PRD_001197 C21 N10 SING Y N 68  
PRD_001197 C21 H35 SING N N 69  
PRD_001197 C22 C23 DOUB Y N 70  
PRD_001197 C22 C24 SING Y N 71  
PRD_001197 N10 C23 SING Y N 72  
PRD_001197 N10 H36 SING N N 73  
PRD_001197 C23 C25 SING Y N 74  
PRD_001197 C24 C26 DOUB Y N 75  
PRD_001197 C24 H37 SING N N 76  
PRD_001197 C25 C27 DOUB Y N 77  
PRD_001197 C25 H38 SING N N 78  
PRD_001197 C26 C27 SING Y N 79  
PRD_001197 C26 H39 SING N N 80  
PRD_001197 C27 H40 SING N N 81  
PRD_001197 N11 C28 SING N N 82  
PRD_001197 N11 C32 SING N N 83  
PRD_001197 C28 C29 SING N N 84  
PRD_001197 C28 C30 SING N N 85  
PRD_001197 C28 H41 SING N N 86  
PRD_001197 C29 O8  DOUB N N 87  
PRD_001197 C30 C31 SING N N 88  
PRD_001197 C30 H42 SING N N 89  
PRD_001197 C30 H43 SING N N 90  
PRD_001197 C31 C32 SING N N 91  
PRD_001197 C31 H44 SING N N 92  
PRD_001197 C31 H45 SING N N 93  
PRD_001197 C32 H46 SING N N 94  
PRD_001197 C32 H47 SING N N 95  
PRD_001197 N12 C33 SING N N 96  
PRD_001197 N12 H48 SING N N 97  
PRD_001197 C33 C34 SING N N 98  
PRD_001197 C33 C35 SING N N 99  
PRD_001197 C33 H49 SING N N 100 
PRD_001197 C34 O9  DOUB N N 101 
PRD_001197 C35 O10 SING N N 102 
PRD_001197 C35 C36 SING N N 103 
PRD_001197 C35 H50 SING N N 104 
PRD_001197 O10 H51 SING N N 105 
PRD_001197 C36 H52 SING N N 106 
PRD_001197 C36 H53 SING N N 107 
PRD_001197 C36 H54 SING N N 108 
PRD_001197 N13 C37 SING N N 109 
PRD_001197 N13 H55 SING N N 110 
PRD_001197 C37 C38 SING N N 111 
PRD_001197 C37 C39 SING N N 112 
PRD_001197 C37 H56 SING N N 113 
PRD_001197 C38 O11 DOUB N N 114 
PRD_001197 C39 O12 SING N N 115 
PRD_001197 C39 H57 SING N N 116 
PRD_001197 C39 H58 SING N N 117 
PRD_001197 O12 H59 SING N N 118 
PRD_001197 O13 C40 DOUB N N 119 
PRD_001197 C40 C41 SING N N 120 
PRD_001197 C40 N14 SING N N 121 
PRD_001197 C41 H60 SING N N 122 
PRD_001197 C41 H61 SING N N 123 
PRD_001197 C41 H62 SING N N 124 
PRD_001197 N14 C42 SING N N 125 
PRD_001197 N14 H63 SING N N 126 
PRD_001197 C42 C43 SING N N 127 
PRD_001197 C42 H64 SING N N 128 
PRD_001197 C42 H65 SING N N 129 
PRD_001197 C43 C44 SING N N 130 
PRD_001197 C43 H66 SING N N 131 
PRD_001197 C43 H67 SING N N 132 
PRD_001197 C44 C45 SING N N 133 
PRD_001197 C44 H68 SING N N 134 
PRD_001197 C44 H69 SING N N 135 
PRD_001197 C45 C46 SING N N 136 
PRD_001197 C45 H70 SING N N 137 
PRD_001197 C45 H71 SING N N 138 
PRD_001197 C46 N15 SING N N 139 
PRD_001197 C46 C47 SING N N 140 
PRD_001197 C46 H72 SING N N 141 
PRD_001197 N15 H73 SING N N 142 
PRD_001197 C47 O14 DOUB N N 143 
PRD_001197 N16 C48 SING N N 144 
PRD_001197 N16 H74 SING N N 145 
PRD_001197 C48 C49 SING N N 146 
PRD_001197 C48 C50 SING N N 147 
PRD_001197 C48 H75 SING N N 148 
PRD_001197 C49 O15 DOUB N N 149 
PRD_001197 C49 O16 SING N N 150 
PRD_001197 C50 C51 SING N N 151 
PRD_001197 C50 C52 SING N N 152 
PRD_001197 C50 H76 SING N N 153 
PRD_001197 C51 C53 SING N N 154 
PRD_001197 C51 H77 SING N N 155 
PRD_001197 C51 H78 SING N N 156 
PRD_001197 C52 H79 SING N N 157 
PRD_001197 C52 H80 SING N N 158 
PRD_001197 C52 H81 SING N N 159 
PRD_001197 C53 H82 SING N N 160 
PRD_001197 C53 H83 SING N N 161 
PRD_001197 C53 H84 SING N N 162 
PRD_001197 O16 H85 SING N N 163 
PRD_001197 C2  N2  SING N N 164 
PRD_001197 C5  N4  SING N N 165 
PRD_001197 C9  N5  SING N N 166 
PRD_001197 C12 N9  SING N N 167 
PRD_001197 C18 N11 SING N N 168 
PRD_001197 C29 N12 SING N N 169 
PRD_001197 C34 N13 SING N N 170 
PRD_001197 C38 N15 SING N N 171 
PRD_001197 C47 N16 SING N N 172 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
PRD_001197 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)CC)CCCCNC(=O)C)CO)C(O)C)C3N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)CC(=O)N)CO)CCCNC(=[NH2+])\N)Cc2c1ccccc1nc2)CCC3"                                                                                                                                                                                                                                                                                                                                                                           
PRD_001197 InChI            InChI                1.03  "InChI=1S/C53H84N16O16/c1-6-26(2)41(52(84)85)67-45(77)33(15-9-10-18-58-29(5)73)61-48(80)38(25-71)66-50(82)42(28(4)72)68-49(81)39-17-12-20-69(39)51(83)36(21-30-23-60-32-14-8-7-13-31(30)32)64-44(76)34(16-11-19-59-53(56)57)62-47(79)37(24-70)65-46(78)35(22-40(55)74)63-43(75)27(3)54/h7-8,13-14,23,26-28,33-39,41-42,60,70-72H,6,9-12,15-22,24-25,54H2,1-5H3,(H2,55,74)(H,58,73)(H,61,80)(H,62,79)(H,63,75)(H,64,76)(H,65,78)(H,66,82)(H,67,77)(H,68,81)(H,84,85)(H4,56,57,59)/p+1/t26-,27?,28-,33-,34+,35?,36+,37?,38+,39+,41+,42-/m0/s1" 
PRD_001197 InChIKey         InChI                1.03  VXKVACCQDLUIOC-BKPMMUTISA-O                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                  
PRD_001197 SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)N)[C@@H](C)O)C(O)=O"                                                                                                                                                                                                                                                                                                                                    
PRD_001197 SMILES           CACTVS               3.385 "CC[CH](C)[CH](NC(=O)[CH](CCCCNC(C)=O)NC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)N)[CH](C)O)C(O)=O"                                                                                                                                                                                                                                                                                                                                                
PRD_001197 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]c3c2cccc3)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)N"                                                                                                                                                                                                                                                                                                                        
PRD_001197 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(C(=O)O)NC(=O)C(CCCCNC(=O)C)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C1CCCN1C(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C)N"                                                                                                                                                                                                                                                                                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PRD_001197 "SYSTEMATIC NAME" ACDLabs              12.01 "alanylasparaginylseryl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-tryptophyl-L-prolyl-L-threonyl-L-seryl-N~6~-acetyl-L-lysyl-L-isoleucine"                                                                                                                                                                                                                                                                                                                                                                                        
PRD_001197 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[[(4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S,3S)-3-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium" 
# 
