data_PRDCC_000855
# 
_chem_comp.id                                    PRD_000855 
_chem_comp.name                                  "DB5 peptide" 
_chem_comp.formula                               "C49 H74 N15 O10 S" 
_chem_comp.formula_weight                        1065.271 
_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_000855 N1  N1  N 0 1 N N N ?      ?      ?      12.949  -1.656 -1.334 HIS 1 N    polymer 1 1 1   ? ? ? 
PRD_000855 C1  C1  C 0 1 N N S ?      ?      ?      12.777  -1.044 -0.009 HIS 1 CA   polymer 1 1 2   ? ? ? 
PRD_000855 C2  C2  C 0 1 N N N ?      ?      ?      11.359  -1.249 0.458  HIS 1 C    polymer 1 1 3   ? ? ? 
PRD_000855 O1  O1  O 0 1 N N N ?      ?      ?      10.678  -2.124 -0.035 HIS 1 O    polymer 1 1 4   ? ? ? 
PRD_000855 C3  C3  C 0 1 N N N ?      ?      ?      13.740  -1.698 0.983  HIS 1 CB   polymer 1 1 5   ? ? ? 
PRD_000855 C4  C4  C 0 1 Y N N ?      ?      ?      15.160  -1.389 0.583  HIS 1 CG   polymer 1 1 6   ? ? ? 
PRD_000855 N2  N2  N 1 1 Y N N ?      ?      ?      15.912  -0.385 1.057  HIS 1 ND1  polymer 1 1 7   ? ? ? 
PRD_000855 C5  C5  C 0 1 Y N N ?      ?      ?      15.898  -2.076 -0.310 HIS 1 CD2  polymer 1 1 8   ? ? ? 
PRD_000855 C6  C6  C 0 1 Y N N ?      ?      ?      17.086  -0.420 0.489  HIS 1 CE1  polymer 1 1 9   ? ? ? 
PRD_000855 N3  N3  N 0 1 Y N N ?      ?      ?      17.119  -1.461 -0.371 HIS 1 NE2  polymer 1 1 10  ? ? ? 
PRD_000855 N4  N4  N 0 1 N N N 4.600  23.590 25.156 10.847  -0.460 1.423  PRO 2 N    polymer 1 1 11  ? ? ? 
PRD_000855 C7  C7  C 0 1 N N S 5.007  24.711 24.317 9.485   -0.550 1.971  PRO 2 CA   polymer 1 1 12  ? ? ? 
PRD_000855 C8  C8  C 0 1 N N N 4.232  24.562 22.999 8.476   -0.345 0.870  PRO 2 C    polymer 1 1 13  ? ? ? 
PRD_000855 O2  O2  O 0 1 N N N 3.625  23.490 22.821 8.850   -0.143 -0.266 PRO 2 O    polymer 1 1 14  ? ? ? 
PRD_000855 C9  C9  C 0 1 N N N 6.519  24.585 24.172 9.342   0.565  3.028  PRO 2 CB   polymer 1 1 15  ? ? ? 
PRD_000855 C10 C10 C 0 1 N N N 6.904  24.116 25.572 10.441  1.579  2.615  PRO 2 CG   polymer 1 1 16  ? ? ? 
PRD_000855 C11 C11 C 0 1 N N N 5.780  23.122 25.882 11.561  0.632  2.109  PRO 2 CD   polymer 1 1 17  ? ? ? 
PRD_000855 N5  N5  N 0 1 N N N 4.244  25.567 22.093 7.158   -0.387 1.149  HIS 3 N    polymer 1 1 18  ? ? ? 
PRD_000855 C12 C12 C 0 1 N N S 3.489  25.607 20.831 6.177   -0.188 0.079  HIS 3 CA   polymer 1 1 19  ? ? ? 
PRD_000855 C13 C13 C 0 1 N N N 3.754  26.968 20.214 4.888   0.325  0.669  HIS 3 C    polymer 1 1 20  ? ? ? 
PRD_000855 O3  O3  O 0 1 N N N 3.338  27.945 20.845 4.798   0.506  1.865  HIS 3 O    polymer 1 1 21  ? ? ? 
PRD_000855 C14 C14 C 0 1 N N N 1.988  25.533 21.061 5.919   -1.518 -0.631 HIS 3 CB   polymer 1 1 22  ? ? ? 
PRD_000855 C15 C15 C 0 1 Y N N 1.347  24.405 20.304 7.179   -1.970 -1.324 HIS 3 CG   polymer 1 1 23  ? ? ? 
PRD_000855 N6  N6  N 1 1 Y N N 0.044  24.235 20.144 8.092   -2.817 -0.826 HIS 3 ND1  polymer 1 1 24  ? ? ? 
PRD_000855 C16 C16 C 0 1 Y N N 2.027  23.363 19.714 7.582   -1.598 -2.554 HIS 3 CD2  polymer 1 1 25  ? ? ? 
PRD_000855 C17 C17 C 0 1 Y N N -0.086 23.118 19.489 9.048   -2.980 -1.699 HIS 3 CE1  polymer 1 1 26  ? ? ? 
PRD_000855 N7  N7  N 0 1 Y N N 1.096  22.598 19.229 8.769   -2.237 -2.792 HIS 3 NE2  polymer 1 1 27  ? ? ? 
PRD_000855 N8  N8  N 0 1 N N N 4.417  27.132 19.072 3.835   0.581  -0.133 LEU 4 N    polymer 1 1 28  ? ? ? 
PRD_000855 C18 C18 C 0 1 N N S 4.739  28.475 18.613 2.582   1.080  0.440  LEU 4 CA   polymer 1 1 29  ? ? ? 
PRD_000855 C19 C19 C 0 1 N N N 3.936  28.869 17.371 1.435   0.716  -0.468 LEU 4 C    polymer 1 1 30  ? ? ? 
PRD_000855 O4  O4  O 0 1 N N N 3.588  28.027 16.527 1.644   0.102  -1.492 LEU 4 O    polymer 1 1 31  ? ? ? 
PRD_000855 C20 C20 C 0 1 N N N 6.292  28.474 18.456 2.657   2.601  0.584  LEU 4 CB   polymer 1 1 32  ? ? ? 
PRD_000855 C21 C21 C 0 1 N N N 7.156  28.381 19.784 3.740   2.964  1.602  LEU 4 CG   polymer 1 1 33  ? ? ? 
PRD_000855 C22 C22 C 0 1 N N N 7.265  26.950 20.303 3.901   4.485  1.654  LEU 4 CD1  polymer 1 1 34  ? ? ? 
PRD_000855 C23 C23 C 0 1 N N N 8.613  28.728 19.523 3.336   2.446  2.984  LEU 4 CD2  polymer 1 1 35  ? ? ? 
PRD_000855 N9  N9  N 0 1 N N N 3.490  30.128 17.289 0.178   1.074  -0.141 SER 5 N    polymer 1 1 36  ? ? ? 
PRD_000855 C24 C24 C 0 1 N N S 2.686  30.663 16.178 -0.937  0.721  -1.023 SER 5 CA   polymer 1 1 37  ? ? ? 
PRD_000855 C25 C25 C 0 1 N N N 3.237  32.026 15.723 -2.070  1.692  -0.813 SER 5 C    polymer 1 1 38  ? ? ? 
PRD_000855 O5  O5  O 0 1 N N N 2.624  33.101 15.895 -1.958  2.590  -0.006 SER 5 O    polymer 1 1 39  ? ? ? 
PRD_000855 C26 C26 C 0 1 N N N 1.191  30.840 16.595 -1.413  -0.696 -0.701 SER 5 CB   polymer 1 1 40  ? ? ? 
PRD_000855 O6  O6  O 0 1 N N N 0.469  29.642 16.903 -1.953  -0.728 0.622  SER 5 OG   polymer 1 1 41  ? ? ? 
PRD_000855 N10 N10 N 0 1 N N N 4.419  31.997 15.100 -3.209  1.562  -1.522 13E 6 N    polymer 1 1 42  ? ? ? 
PRD_000855 C27 C27 C 0 1 N N S 5.117  33.214 14.705 -4.311  2.506  -1.318 13E 6 CA   polymer 1 1 43  ? ? ? 
PRD_000855 C28 C28 C 0 1 N N N 6.585  33.101 15.045 -4.086  3.747  -2.184 13E 6 C2   polymer 1 1 44  ? ? ? 
PRD_000855 C29 C29 C 0 1 Y N N 6.969  32.822 16.496 -2.850  4.470  -1.715 13E 6 C3   polymer 1 1 45  ? ? ? 
PRD_000855 C30 C30 C 0 1 Y N N 8.150  32.109 16.733 -1.618  4.154  -2.255 13E 6 C4   polymer 1 1 46  ? ? ? 
PRD_000855 C31 C31 C 0 1 Y N N 6.197  33.261 17.580 -2.950  5.453  -0.748 13E 6 C5   polymer 1 1 47  ? ? ? 
PRD_000855 C32 C32 C 0 1 Y N N 8.553  31.848 18.041 -0.484  4.817  -1.824 13E 6 C6   polymer 1 1 48  ? ? ? 
PRD_000855 C33 C33 C 0 1 Y N N 6.606  32.987 18.881 -1.816  6.116  -0.317 13E 6 C7   polymer 1 1 49  ? ? ? 
PRD_000855 C34 C34 C 0 1 Y N N 7.784  32.287 19.117 -0.583  5.797  -0.854 13E 6 C8   polymer 1 1 50  ? ? ? 
PRD_000855 C35 C35 C 0 1 N N N 5.007  33.524 13.213 -5.631  1.841  -1.713 13E 6 C9   polymer 1 1 51  ? ? ? 
PRD_000855 N11 N11 N 0 1 N N N 3.655  33.810 12.803 -5.790  0.586  -0.966 13E 6 N2   polymer 1 1 52  ? ? ? 
PRD_000855 C36 C36 C 0 1 N N S 3.495  34.954 11.897 -6.987  -0.142 -1.408 13E 6 C10  polymer 1 1 53  ? ? ? 
PRD_000855 C37 C37 C 0 1 N N N 2.306  34.675 10.949 -6.801  -1.638 -1.145 13E 6 C11  polymer 1 1 54  ? ? ? 
PRD_000855 C38 C38 C 0 1 N N N 1.002  34.115 11.539 -5.662  -2.171 -2.016 13E 6 C12  polymer 1 1 55  ? ? ? 
PRD_000855 S1  S1  S 0 1 N N N -0.316 35.325 11.793 -5.476  -3.955 -1.743 13E 6 SD   polymer 1 1 56  ? ? ? 
PRD_000855 C39 C39 C 0 1 N N N -1.163 34.532 13.122 -4.103  -4.395 -2.844 13E 6 C13  polymer 1 1 57  ? ? ? 
PRD_000855 C40 C40 C 0 1 N N N 3.280  36.302 12.644 -8.187  0.357  -0.645 13E 6 C    polymer 1 1 58  ? ? ? 
PRD_000855 O7  O7  O 0 1 N N N 2.928  36.293 13.835 -8.058  1.232  0.184  13E 6 O    polymer 1 1 59  ? ? ? 
PRD_000855 N12 N12 N 0 1 N N N 3.569  37.454 12.040 -9.405  -0.170 -0.885 ALA 7 N    polymer 1 1 60  ? ? ? 
PRD_000855 C41 C41 C 0 1 N N S 3.229  38.716 12.682 -10.571 0.315  -0.144 ALA 7 CA   polymer 1 1 61  ? ? ? 
PRD_000855 C42 C42 C 0 1 N N N 1.891  38.914 11.972 -11.626 -0.761 -0.107 ALA 7 C    polymer 1 1 62  ? ? ? 
PRD_000855 O8  O8  O 0 1 N N N 1.829  39.031 10.739 -11.423 -1.828 -0.647 ALA 7 O    polymer 1 1 63  ? ? ? 
PRD_000855 C43 C43 C 0 1 N N N 4.215  39.805 12.300 -11.135 1.558  -0.836 ALA 7 CB   polymer 1 1 64  ? ? ? 
PRD_000855 N13 N13 N 0 1 N N N 0.844  38.747 12.775 -12.795 -0.538 0.525  HIS 8 N    polymer 1 1 65  ? ? ? 
PRD_000855 C44 C44 C 0 1 N N S -0.530 38.812 12.298 -13.820 -1.584 0.561  HIS 8 CA   polymer 1 1 66  ? ? ? 
PRD_000855 C45 C45 C 0 1 N N N -0.863 40.225 11.831 -14.652 -1.515 -0.694 HIS 8 C    polymer 1 1 67  ? ? ? 
PRD_000855 O9  O9  O 0 1 N N N -1.607 40.332 10.847 -14.413 -0.678 -1.532 HIS 8 O    polymer 1 1 68  ? ? ? 
PRD_000855 C46 C46 C 0 1 N N N -1.457 38.354 13.458 -14.719 -1.376 1.781  HIS 8 CB   polymer 1 1 69  ? ? ? 
PRD_000855 C47 C47 C 0 1 Y N N -2.976 38.446 13.263 -13.911 -1.567 3.039  HIS 8 CG   polymer 1 1 70  ? ? ? 
PRD_000855 N14 N14 N 1 1 Y N N -3.682 39.357 12.593 -13.320 -0.596 3.750  HIS 8 ND1  polymer 1 1 71  ? ? ? 
PRD_000855 C48 C48 C 0 1 Y N N -3.892 37.576 13.843 -13.662 -2.741 3.648  HIS 8 CD2  polymer 1 1 72  ? ? ? 
PRD_000855 C49 C49 C 0 1 Y N N -4.959 39.084 12.746 -12.708 -1.125 4.775  HIS 8 CE1  polymer 1 1 73  ? ? ? 
PRD_000855 N15 N15 N 0 1 Y N N -5.082 38.002 13.508 -12.897 -2.462 4.749  HIS 8 NE2  polymer 1 1 74  ? ? ? 
PRD_000855 O10 O10 O 0 1 N Y N -0.448 41.162 12.521 -15.658 -2.383 -0.881 HIS 8 OXT  polymer 1 1 75  ? ? ? 
PRD_000855 H1  H1  H 0 1 N N N ?      ?      ?      13.873  -1.476 -1.698 HIS 1 H    polymer 1 1 76  ? ? ? 
PRD_000855 H2  H2  H 0 1 N Y N ?      ?      ?      12.758  -2.646 -1.303 HIS 1 H2   polymer 1 1 77  ? ? ? 
PRD_000855 H3  H3  H 0 1 N N N ?      ?      ?      12.988  0.023  -0.072 HIS 1 HA   polymer 1 1 78  ? ? ? 
PRD_000855 H4  H4  H 0 1 N N N ?      ?      ?      13.552  -1.308 1.983  HIS 1 HB2  polymer 1 1 79  ? ? ? 
PRD_000855 H5  H5  H 0 1 N N N ?      ?      ?      13.589  -2.777 0.979  HIS 1 HB3  polymer 1 1 80  ? ? ? 
PRD_000855 H6  H6  H 0 1 N N N ?      ?      ?      15.627  0.266  1.718  HIS 1 HD1  polymer 1 1 81  ? ? ? 
PRD_000855 H7  H7  H 0 1 N N N ?      ?      ?      15.586  -2.946 -0.869 HIS 1 HD2  polymer 1 1 82  ? ? ? 
PRD_000855 H8  H8  H 0 1 N N N ?      ?      ?      17.897  0.267  0.677  HIS 1 HE1  polymer 1 1 83  ? ? ? 
PRD_000855 H9  H9  H 0 1 N N N ?      ?      ?      17.869  -1.725 -0.927 HIS 1 HE2  polymer 1 1 84  ? ? ? 
PRD_000855 H10 H10 H 0 1 N N N 4.754  25.670 24.792 9.335   -1.525 2.434  PRO 2 HA   polymer 1 1 85  ? ? ? 
PRD_000855 H11 H11 H 0 1 N N N 6.792  23.843 23.407 8.355   1.024  2.974  PRO 2 HB2  polymer 1 1 86  ? ? ? 
PRD_000855 H12 H12 H 0 1 N N N 6.984  25.551 23.927 9.533   0.175  4.028  PRO 2 HB3  polymer 1 1 87  ? ? ? 
PRD_000855 H13 H13 H 0 1 N N N 7.888  23.624 25.574 10.090  2.234  1.817  PRO 2 HG2  polymer 1 1 88  ? ? ? 
PRD_000855 H14 H14 H 0 1 N N N 6.910  24.951 26.288 10.781  2.159  3.473  PRO 2 HG3  polymer 1 1 89  ? ? ? 
PRD_000855 H15 H15 H 0 1 N N N 5.578  23.102 26.963 12.137  0.240  2.948  PRO 2 HD2  polymer 1 1 90  ? ? ? 
PRD_000855 H16 H16 H 0 1 N N N 6.060  22.114 25.543 12.214  1.156  1.411  PRO 2 HD3  polymer 1 1 91  ? ? ? 
PRD_000855 H17 H17 H 0 1 N N N 4.821  26.357 22.301 6.859   -0.548 2.057  HIS 3 H    polymer 1 1 92  ? ? ? 
PRD_000855 H18 H18 H 0 1 N N N 3.813  24.806 20.150 6.562   0.538  -0.637 HIS 3 HA   polymer 1 1 93  ? ? ? 
PRD_000855 H19 H19 H 0 1 N N N 1.802  25.388 22.135 5.619   -2.268 0.101  HIS 3 HB2  polymer 1 1 94  ? ? ? 
PRD_000855 H20 H20 H 0 1 N N N 1.534  26.480 20.735 5.125   -1.390 -1.367 HIS 3 HB3  polymer 1 1 95  ? ? ? 
PRD_000855 H21 H21 H 0 1 N N N -0.688 24.839 20.460 8.049   -3.240 0.045  HIS 3 HD1  polymer 1 1 96  ? ? ? 
PRD_000855 H22 H22 H 0 1 N N N 3.096  23.215 19.665 7.067   -0.926 -3.224 HIS 3 HD2  polymer 1 1 97  ? ? ? 
PRD_000855 H23 H23 H 0 1 N N N -1.030 22.679 19.200 9.918   -3.607 -1.571 HIS 3 HE1  polymer 1 1 98  ? ? ? 
PRD_000855 H24 H24 H 0 1 N N N 1.253  21.744 18.733 9.307   -2.171 -3.596 HIS 3 HE2  polymer 1 1 99  ? ? ? 
PRD_000855 H25 H25 H 0 1 N N N 4.693  26.337 18.532 3.907   0.437  -1.089 LEU 4 H    polymer 1 1 100 ? ? ? 
PRD_000855 H26 H26 H 0 1 N N N 4.491  29.189 19.412 2.427   0.629  1.420  LEU 4 HA   polymer 1 1 101 ? ? ? 
PRD_000855 H27 H27 H 0 1 N N N 6.560  27.613 17.826 2.901   3.046  -0.381 LEU 4 HB2  polymer 1 1 102 ? ? ? 
PRD_000855 H28 H28 H 0 1 N N N 6.573  29.406 17.943 1.694   2.981  0.927  LEU 4 HB3  polymer 1 1 103 ? ? ? 
PRD_000855 H29 H29 H 0 1 N N N 6.730  29.042 20.553 4.685   2.509  1.305  LEU 4 HG   polymer 1 1 104 ? ? ? 
PRD_000855 H30 H30 H 0 0 N N N 7.871  26.938 21.221 2.956   4.940  1.951  LEU 4 HD11 polymer 1 1 105 ? ? ? 
PRD_000855 H31 H31 H 0 0 N N N 6.259  26.562 20.522 4.673   4.744  2.379  LEU 4 HD12 polymer 1 1 106 ? ? ? 
PRD_000855 H32 H32 H 0 0 N N N 7.743  26.319 19.540 4.188   4.854  0.670  LEU 4 HD13 polymer 1 1 107 ? ? ? 
PRD_000855 H33 H33 H 0 0 N N N 9.182  28.654 20.462 3.222   1.363  2.946  LEU 4 HD21 polymer 1 1 108 ? ? ? 
PRD_000855 H34 H34 H 0 0 N N N 9.030  28.027 18.785 4.108   2.705  3.708  LEU 4 HD22 polymer 1 1 109 ? ? ? 
PRD_000855 H35 H35 H 0 0 N N N 8.681  29.754 19.133 2.391   2.901  3.280  LEU 4 HD23 polymer 1 1 110 ? ? ? 
PRD_000855 H36 H36 H 0 1 N N N 3.720  30.751 18.037 0.011   1.566  0.679  SER 5 H    polymer 1 1 111 ? ? ? 
PRD_000855 H37 H37 H 0 1 N N N 2.727  29.967 15.327 -0.607  0.767  -2.061 SER 5 HA   polymer 1 1 112 ? ? ? 
PRD_000855 H38 H38 H 0 1 N N N 1.166  31.484 17.486 -2.182  -0.992 -1.414 SER 5 HB2  polymer 1 1 113 ? ? ? 
PRD_000855 H39 H39 H 0 1 N N N 0.670  31.341 15.766 -0.572  -1.386 -0.766 SER 5 HB3  polymer 1 1 114 ? ? ? 
PRD_000855 H40 H40 H 0 1 N N N -0.424 29.862 17.142 -2.276  -1.598 0.895  SER 5 HG   polymer 1 1 115 ? ? ? 
PRD_000855 H41 H41 H 0 1 N N N 4.838  31.112 14.898 -3.299  0.844  -2.168 13E 6 H2   polymer 1 1 116 ? ? ? 
PRD_000855 H42 H42 H 0 1 N N N 4.698  34.064 15.263 -4.350  2.797  -0.269 13E 6 HA   polymer 1 1 117 ? ? ? 
PRD_000855 H43 H43 H 0 1 N N N 6.999  32.285 14.435 -3.959  3.446  -3.224 13E 6 H5   polymer 1 1 118 ? ? ? 
PRD_000855 H44 H44 H 0 1 N N N 7.060  34.051 14.758 -4.948  4.409  -2.101 13E 6 H6   polymer 1 1 119 ? ? ? 
PRD_000855 H45 H45 H 0 1 N N N 8.748  31.762 15.903 -1.541  3.389  -3.013 13E 6 H7   polymer 1 1 120 ? ? ? 
PRD_000855 H46 H46 H 0 1 N N N 5.285  33.812 17.405 -3.913  5.703  -0.329 13E 6 H8   polymer 1 1 121 ? ? ? 
PRD_000855 H47 H47 H 0 1 N N N 9.467  31.302 18.222 0.479   4.570  -2.246 13E 6 H9   polymer 1 1 122 ? ? ? 
PRD_000855 H48 H48 H 0 1 N N N 6.004  33.320 19.714 -1.894  6.884  0.438  13E 6 H10  polymer 1 1 123 ? ? ? 
PRD_000855 H49 H49 H 0 1 N N N 8.101  32.085 20.129 0.303   6.314  -0.517 13E 6 H11  polymer 1 1 124 ? ? ? 
PRD_000855 H50 H50 H 0 1 N N N 5.371  32.655 12.645 -6.459  2.510  -1.478 13E 6 H12  polymer 1 1 125 ? ? ? 
PRD_000855 H51 H51 H 0 1 N N N 5.636  34.398 12.988 -5.627  1.630  -2.782 13E 6 H13  polymer 1 1 126 ? ? ? 
PRD_000855 H52 H52 H 0 1 N N N 3.116  33.991 13.626 -5.817  0.757  0.028  13E 6 H14  polymer 1 1 127 ? ? ? 
PRD_000855 H53 H53 H 0 1 N N N 4.402  35.051 11.282 -7.140  0.023  -2.474 13E 6 H16  polymer 1 1 128 ? ? ? 
PRD_000855 H54 H54 H 0 1 N N N 2.656  33.953 10.196 -6.558  -1.794 -0.094 13E 6 H17  polymer 1 1 129 ? ? ? 
PRD_000855 H55 H55 H 0 1 N N N 2.055  35.626 10.457 -7.722  -2.167 -1.388 13E 6 H18  polymer 1 1 130 ? ? ? 
PRD_000855 H56 H56 H 0 1 N N N 0.625  33.341 10.855 -5.890  -1.986 -3.066 13E 6 H19  polymer 1 1 131 ? ? ? 
PRD_000855 H57 H57 H 0 1 N N N 1.238  33.660 12.513 -4.734  -1.664 -1.751 13E 6 H20  polymer 1 1 132 ? ? ? 
PRD_000855 H58 H58 H 0 1 N N N -2.027 35.143 13.424 -4.370  -4.154 -3.872 13E 6 H21  polymer 1 1 133 ? ? ? 
PRD_000855 H59 H59 H 0 1 N N N -1.511 33.541 12.795 -3.214  -3.833 -2.558 13E 6 H22  polymer 1 1 134 ? ? ? 
PRD_000855 H60 H60 H 0 1 N N N -0.479 34.417 13.976 -3.900  -5.463 -2.762 13E 6 H23  polymer 1 1 135 ? ? ? 
PRD_000855 H61 H61 H 0 1 N N N 4.019  37.452 11.147 -9.508  -0.870 -1.548 ALA 7 H    polymer 1 1 136 ? ? ? 
PRD_000855 H62 H62 H 0 1 N N N 3.109  38.629 13.772 -10.276 0.568  0.874  ALA 7 HA   polymer 1 1 137 ? ? ? 
PRD_000855 H63 H63 H 0 1 N N N 3.935  40.745 12.798 -12.003 1.918  -0.284 ALA 7 HB1  polymer 1 1 138 ? ? ? 
PRD_000855 H64 H64 H 0 1 N N N 5.227  39.510 12.616 -10.372 2.336  -0.862 ALA 7 HB2  polymer 1 1 139 ? ? ? 
PRD_000855 H65 H65 H 0 1 N N N 4.198  39.949 11.210 -11.431 1.304  -1.854 ALA 7 HB3  polymer 1 1 140 ? ? ? 
PRD_000855 H66 H66 H 0 1 N N N 1.007  38.570 13.746 -12.957 0.315  0.957  HIS 8 H    polymer 1 1 141 ? ? ? 
PRD_000855 H67 H67 H 0 1 N N N -0.662 38.120 11.454 -13.340 -2.561 0.625  HIS 8 HA   polymer 1 1 142 ? ? ? 
PRD_000855 H68 H68 H 0 1 N N N -1.220 37.300 13.666 -15.129 -0.366 1.762  HIS 8 HB2  polymer 1 1 143 ? ? ? 
PRD_000855 H69 H69 H 0 1 N N N -1.205 38.967 14.336 -15.534 -2.099 1.760  HIS 8 HB3  polymer 1 1 144 ? ? ? 
PRD_000855 H70 H70 H 0 1 N N N -3.305 40.118 12.065 -13.342 0.350  3.537  HIS 8 HD1  polymer 1 1 145 ? ? ? 
PRD_000855 H71 H71 H 0 1 N N N -3.665 36.714 14.453 -14.000 -3.716 3.331  HIS 8 HD2  polymer 1 1 146 ? ? ? 
PRD_000855 H72 H72 H 0 1 N N N -5.776 39.648 12.321 -12.147 -0.583 5.522  HIS 8 HE1  polymer 1 1 147 ? ? ? 
PRD_000855 H73 H73 H 0 1 N N N -5.947 37.581 13.782 -12.557 -3.104 5.391  HIS 8 HE2  polymer 1 1 148 ? ? ? 
PRD_000855 H74 H74 H 0 1 N Y N -0.788 41.981 12.181 -16.164 -2.299 -1.701 HIS 8 HXT  polymer 1 1 149 ? ? ? 
# 
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_000855 N1  C1  SING N N 1   
PRD_000855 N1  H1  SING N N 2   
PRD_000855 N1  H2  SING N N 3   
PRD_000855 C1  C2  SING N N 4   
PRD_000855 C1  C3  SING N N 5   
PRD_000855 C1  H3  SING N N 6   
PRD_000855 C2  O1  DOUB N N 7   
PRD_000855 C3  C4  SING N N 8   
PRD_000855 C3  H4  SING N N 9   
PRD_000855 C3  H5  SING N N 10  
PRD_000855 C4  N2  SING Y N 11  
PRD_000855 C4  C5  DOUB Y N 12  
PRD_000855 N2  C6  DOUB Y N 13  
PRD_000855 N2  H6  SING N N 14  
PRD_000855 C5  N3  SING Y N 15  
PRD_000855 C5  H7  SING N N 16  
PRD_000855 C6  N3  SING Y N 17  
PRD_000855 C6  H8  SING N N 18  
PRD_000855 N3  H9  SING N N 19  
PRD_000855 N4  C7  SING N N 20  
PRD_000855 N4  C11 SING N N 21  
PRD_000855 C7  C8  SING N N 22  
PRD_000855 C7  C9  SING N N 23  
PRD_000855 C7  H10 SING N N 24  
PRD_000855 C8  O2  DOUB N N 25  
PRD_000855 C9  C10 SING N N 26  
PRD_000855 C9  H11 SING N N 27  
PRD_000855 C9  H12 SING N N 28  
PRD_000855 C10 C11 SING N N 29  
PRD_000855 C10 H13 SING N N 30  
PRD_000855 C10 H14 SING N N 31  
PRD_000855 C11 H15 SING N N 32  
PRD_000855 C11 H16 SING N N 33  
PRD_000855 N5  C12 SING N N 34  
PRD_000855 N5  H17 SING N N 35  
PRD_000855 C12 C13 SING N N 36  
PRD_000855 C12 C14 SING N N 37  
PRD_000855 C12 H18 SING N N 38  
PRD_000855 C13 O3  DOUB N N 39  
PRD_000855 C14 C15 SING N N 40  
PRD_000855 C14 H19 SING N N 41  
PRD_000855 C14 H20 SING N N 42  
PRD_000855 C15 N6  SING Y N 43  
PRD_000855 C15 C16 DOUB Y N 44  
PRD_000855 N6  C17 DOUB Y N 45  
PRD_000855 N6  H21 SING N N 46  
PRD_000855 C16 N7  SING Y N 47  
PRD_000855 C16 H22 SING N N 48  
PRD_000855 C17 N7  SING Y N 49  
PRD_000855 C17 H23 SING N N 50  
PRD_000855 N7  H24 SING N N 51  
PRD_000855 N8  C18 SING N N 52  
PRD_000855 N8  H25 SING N N 53  
PRD_000855 C18 C19 SING N N 54  
PRD_000855 C18 C20 SING N N 55  
PRD_000855 C18 H26 SING N N 56  
PRD_000855 C19 O4  DOUB N N 57  
PRD_000855 C20 C21 SING N N 58  
PRD_000855 C20 H27 SING N N 59  
PRD_000855 C20 H28 SING N N 60  
PRD_000855 C21 C22 SING N N 61  
PRD_000855 C21 C23 SING N N 62  
PRD_000855 C21 H29 SING N N 63  
PRD_000855 C22 H30 SING N N 64  
PRD_000855 C22 H31 SING N N 65  
PRD_000855 C22 H32 SING N N 66  
PRD_000855 C23 H33 SING N N 67  
PRD_000855 C23 H34 SING N N 68  
PRD_000855 C23 H35 SING N N 69  
PRD_000855 N9  C24 SING N N 70  
PRD_000855 N9  H36 SING N N 71  
PRD_000855 C24 C25 SING N N 72  
PRD_000855 C24 C26 SING N N 73  
PRD_000855 C24 H37 SING N N 74  
PRD_000855 C25 O5  DOUB N N 75  
PRD_000855 C26 O6  SING N N 76  
PRD_000855 C26 H38 SING N N 77  
PRD_000855 C26 H39 SING N N 78  
PRD_000855 O6  H40 SING N N 79  
PRD_000855 C37 C38 SING N N 80  
PRD_000855 C37 C36 SING N N 81  
PRD_000855 C38 S1  SING N N 82  
PRD_000855 S1  C39 SING N N 83  
PRD_000855 C36 C40 SING N N 84  
PRD_000855 C36 N11 SING N N 85  
PRD_000855 C40 O7  DOUB N N 86  
PRD_000855 N11 C35 SING N N 87  
PRD_000855 C35 C27 SING N N 88  
PRD_000855 C27 C28 SING N N 89  
PRD_000855 C27 N10 SING N N 90  
PRD_000855 C28 C29 SING N N 91  
PRD_000855 C29 C30 DOUB Y N 92  
PRD_000855 C29 C31 SING Y N 93  
PRD_000855 C30 C32 SING Y N 94  
PRD_000855 C31 C33 DOUB Y N 95  
PRD_000855 C32 C34 DOUB Y N 96  
PRD_000855 C33 C34 SING Y N 97  
PRD_000855 N10 H41 SING N N 98  
PRD_000855 C27 H42 SING N N 99  
PRD_000855 C28 H43 SING N N 100 
PRD_000855 C28 H44 SING N N 101 
PRD_000855 C30 H45 SING N N 102 
PRD_000855 C31 H46 SING N N 103 
PRD_000855 C32 H47 SING N N 104 
PRD_000855 C33 H48 SING N N 105 
PRD_000855 C34 H49 SING N N 106 
PRD_000855 C35 H50 SING N N 107 
PRD_000855 C35 H51 SING N N 108 
PRD_000855 N11 H52 SING N N 109 
PRD_000855 C36 H53 SING N N 110 
PRD_000855 C37 H54 SING N N 111 
PRD_000855 C37 H55 SING N N 112 
PRD_000855 C38 H56 SING N N 113 
PRD_000855 C38 H57 SING N N 114 
PRD_000855 C39 H58 SING N N 115 
PRD_000855 C39 H59 SING N N 116 
PRD_000855 C39 H60 SING N N 117 
PRD_000855 N12 C41 SING N N 118 
PRD_000855 N12 H61 SING N N 119 
PRD_000855 C41 C42 SING N N 120 
PRD_000855 C41 C43 SING N N 121 
PRD_000855 C41 H62 SING N N 122 
PRD_000855 C42 O8  DOUB N N 123 
PRD_000855 C43 H63 SING N N 124 
PRD_000855 C43 H64 SING N N 125 
PRD_000855 C43 H65 SING N N 126 
PRD_000855 N13 C44 SING N N 127 
PRD_000855 N13 H66 SING N N 128 
PRD_000855 C44 C45 SING N N 129 
PRD_000855 C44 C46 SING N N 130 
PRD_000855 C44 H67 SING N N 131 
PRD_000855 C45 O9  DOUB N N 132 
PRD_000855 C45 O10 SING N N 133 
PRD_000855 C46 C47 SING N N 134 
PRD_000855 C46 H68 SING N N 135 
PRD_000855 C46 H69 SING N N 136 
PRD_000855 C47 N14 SING Y N 137 
PRD_000855 C47 C48 DOUB Y N 138 
PRD_000855 N14 C49 DOUB Y N 139 
PRD_000855 N14 H70 SING N N 140 
PRD_000855 C48 N15 SING Y N 141 
PRD_000855 C48 H71 SING N N 142 
PRD_000855 C49 N15 SING Y N 143 
PRD_000855 C49 H72 SING N N 144 
PRD_000855 N15 H73 SING N N 145 
PRD_000855 O10 H74 SING N N 146 
PRD_000855 C2  N4  SING N N 147 
PRD_000855 C8  N5  SING N N 148 
PRD_000855 C13 N8  SING N N 149 
PRD_000855 C19 N9  SING N N 150 
PRD_000855 C25 N10 SING N N 151 
PRD_000855 C40 N12 SING N N 152 
PRD_000855 C42 N13 SING N N 153 
# 
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_000855 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(Cc1ccccc1)CNC(C(=O)NC(C(=O)NC(C(=O)O)Cc2[nH+]cnc2)C)CCSC)CO)CC(C)C)Cc3[nH+]cnc3)C5N(C(=O)C(N)Cc4[nH+]cnc4)CCC5"                                                                                                                                                                                                                                                                                                                        
PRD_000855 InChI            InChI                1.03  "InChI=1S/C49H71N15O10S/c1-28(2)15-37(60-45(69)38(18-32-21-52-26-56-32)61-47(71)41-11-8-13-64(41)48(72)35(50)17-31-20-51-25-55-31)44(68)63-40(24-65)46(70)59-34(16-30-9-6-5-7-10-30)23-54-36(12-14-75-4)43(67)58-29(3)42(66)62-39(49(73)74)19-33-22-53-27-57-33/h5-7,9-10,20-22,25-29,34-41,54,65H,8,11-19,23-24,50H2,1-4H3,(H,51,55)(H,52,56)(H,53,57)(H,58,67)(H,59,70)(H,60,69)(H,61,71)(H,62,66)(H,63,68)(H,73,74)/p+3/t29-,34+,35?,36-,37+,38-,39-,40-,41+/m0/s1" 
PRD_000855 InChIKey         InChI                1.03  JMGUQCBSQWSGNX-SMKWUFGISA-Q                                                                                                                                                                                                                                                                                                                                                                                                                                            
PRD_000855 SMILES_CANONICAL CACTVS               3.370 "CSCC[C@H](NC[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@@H]3CCCN3C(=O)C(N)Cc4c[nH]c[nH+]4)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(O)=O"                                                                                                                                                                                                                                                                              
PRD_000855 SMILES           CACTVS               3.370 "CSCC[CH](NC[CH](Cc1ccccc1)NC(=O)[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)[CH]3CCCN3C(=O)C(N)Cc4c[nH]c[nH+]4)C(=O)N[CH](C)C(=O)N[CH](Cc5c[nH]c[nH+]5)C(O)=O"                                                                                                                                                                                                                                                                                         
PRD_000855 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)NC(=O)[C@H](CCSC)NC[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5c[nH]c[nH+]5)N"                                                                                                                                                                                                                                                                          
PRD_000855 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(CO)C(=O)NC(Cc1ccccc1)CNC(CCSC)C(=O)NC(C)C(=O)NC(Cc2c[nH]c[nH+]2)C(=O)O)NC(=O)C(Cc3c[nH]c[nH+]3)NC(=O)C4CCCN4C(=O)C(Cc5c[nH]c[nH+]5)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_000855 "SYSTEMATIC NAME" ACDLabs              12.01 "3-(1H-imidazol-3-ium-4-yl)alanyl-L-prolyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-leucyl-N-[(2R)-1-{[(2S)-1-{[(2R)-1-{[(1S)-1-carboxy-2-(1H-imidazol-3-ium-4-yl)ethyl]amino}-1-oxopropan-2-yl]amino}-4-(methylsulfanyl)-1-oxobutan-2-yl]amino}-3-phenylpropan-2-yl]-L-serinamide"                                                                                            
PRD_000855 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-3-(1H-imidazol-3-ium-4-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoic acid" 
# 
