data_A1ER6
# 
_chem_comp.id                                    A1ER6 
_chem_comp.name                                  adenosylcobinamide-GDP 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C68 H93 Co N21 O21 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2025-06-20 
_chem_comp.pdbx_modified_date                    2025-10-03 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1661.475 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ER6 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        9VIS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1ER6 PB    P1  P  0 1 N N N N N N 20.616 12.455 35.392 ? ? ? PB    A1ER6 1   
A1ER6 O1B   O1  O  0 1 N N N N N N 21.816 13.077 34.793 ? ? ? O1B   A1ER6 2   
A1ER6 O2B   O2  O  0 1 N N N N N N 20.064 11.211 34.815 ? ? ? O2B   A1ER6 3   
A1ER6 O3A   O3  O  0 1 N N N N N N 20.988 12.153 36.917 ? ? ? O3A   A1ER6 4   
A1ER6 PA    P2  P  0 1 N N N N N N 21.338 13.172 38.085 ? ? ? PA    A1ER6 5   
A1ER6 O1A   O4  O  0 1 N N N N N N 22.131 12.470 39.126 ? ? ? O1A   A1ER6 6   
A1ER6 O2A   O5  O  0 1 N N N N N N 21.847 14.436 37.493 ? ? ? O2A   A1ER6 7   
A1ER6 "O5'" O6  O  0 1 N N N N N N 19.865 13.397 38.658 ? ? ? "O5'" A1ER6 8   
A1ER6 "C5'" C1  C  0 1 N N N N N N 19.740 14.404 39.676 ? ? ? "C5'" A1ER6 9   
A1ER6 "C4'" C2  C  0 1 N N R N N N 18.361 14.382 40.284 ? ? ? "C4'" A1ER6 10  
A1ER6 "O4'" O7  O  0 1 N N N N N N 18.207 13.219 41.123 ? ? ? "O4'" A1ER6 11  
A1ER6 "C1'" C3  C  0 1 N N R N N N 16.986 13.479 41.808 ? ? ? "C1'" A1ER6 12  
A1ER6 C4    C4  C  0 1 N N N N N N 12.856 11.754 26.578 ? ? ? C4    A1ER6 13  
A1ER6 C2    C5  C  0 1 N N S N N N 13.467 10.364 28.403 ? ? ? C2    A1ER6 14  
A1ER6 C6    C6  C  0 1 N N N N N N 12.078 13.658 25.108 ? ? ? C6    A1ER6 15  
A1ER6 C5    C7  C  0 1 N N N N N N 12.273 12.254 25.382 ? ? ? C5    A1ER6 16  
A1ER6 C8    C8  C  0 1 N N S N N N 11.962 15.676 23.879 ? ? ? C8    A1ER6 17  
A1ER6 "C2'" C9  C  0 1 N N R N N N 16.908 14.986 42.073 ? ? ? "C2'" A1ER6 18  
A1ER6 "O2'" O8  O  0 1 N N N N N N 15.652 15.510 41.700 ? ? ? "O2'" A1ER6 19  
A1ER6 "C3'" C10 C  0 1 N N S N N N 18.061 15.542 41.232 ? ? ? "C3'" A1ER6 20  
A1ER6 "O3'" O9  O  0 1 N N N N N N 17.740 16.744 40.542 ? ? ? "O3'" A1ER6 21  
A1ER6 C1    C11 C  0 1 N N R N N N 13.913 11.859 28.641 ? ? ? C1    A1ER6 22  
A1ER6 C10   C12 C  0 1 N N N N N N 12.281 17.112 26.010 ? ? ? C10   A1ER6 23  
A1ER6 C11   C13 C  0 1 N N N N N N 12.640 17.348 27.323 ? ? ? C11   A1ER6 24  
A1ER6 C12   C14 C  0 1 N N N N N N 12.590 18.706 27.993 ? ? ? C12   A1ER6 25  
A1ER6 C13   C15 C  0 1 N N S N N N 13.431 18.444 29.238 ? ? ? C13   A1ER6 26  
A1ER6 C14   C16 C  0 1 N N N N N N 13.321 16.933 29.385 ? ? ? C14   A1ER6 27  
A1ER6 C15   C17 C  0 1 N N N N N N 13.607 16.243 30.604 ? ? ? C15   A1ER6 28  
A1ER6 C16   C18 C  0 1 N N N N N N 13.711 14.806 30.660 ? ? ? C16   A1ER6 29  
A1ER6 C17   C19 C  0 1 N N R N N N 14.044 13.955 31.883 ? ? ? C17   A1ER6 30  
A1ER6 C18   C20 C  0 1 N N R N N N 14.429 12.641 31.180 ? ? ? C18   A1ER6 31  
A1ER6 C19   C21 C  0 1 N N R N N N 13.534 12.618 29.947 ? ? ? C19   A1ER6 32  
A1ER6 C1A   C22 C  0 1 N N R N N N 8.880  12.446 29.948 ? ? ? C1A   A1ER6 33  
A1ER6 C1P   C23 C  0 1 N N N N N N 19.742 15.357 33.739 ? ? ? C1P   A1ER6 34  
A1ER6 C20   C24 C  0 1 N N N N N N 15.380 12.135 28.325 ? ? ? C20   A1ER6 35  
A1ER6 C25   C25 C  0 1 N N N N N N 14.389 9.296  28.990 ? ? ? C25   A1ER6 36  
A1ER6 C26   C26 C  0 1 N N N N N N 12.083 10.135 28.990 ? ? ? C26   A1ER6 37  
A1ER6 C27   C27 C  0 1 N N N N N N 11.547 8.719  28.865 ? ? ? C27   A1ER6 38  
A1ER6 C2A   C28 C  0 1 N N R N N N 8.282  13.686 29.282 ? ? ? C2A   A1ER6 39  
A1ER6 C2C   C29 C  0 1 Y N N N N N 11.058 10.003 32.885 ? ? ? C2C   A1ER6 40  
A1ER6 C2G   C30 C  0 1 N N N N N N 13.937 11.591 44.340 ? ? ? C2G   A1ER6 41  
A1ER6 C2P   C31 C  0 1 N N R N N N 19.715 14.948 35.195 ? ? ? C2P   A1ER6 42  
A1ER6 C3    C32 C  0 1 N N S N N N 13.288 10.325 26.867 ? ? ? C3    A1ER6 43  
A1ER6 C30   C33 C  0 1 N N N N N N 14.461 9.882  25.957 ? ? ? C30   A1ER6 44  
A1ER6 C31   C34 C  0 1 N N N N N N 14.399 8.389  25.602 ? ? ? C31   A1ER6 45  
A1ER6 C32   C35 C  0 1 N N N N N N 15.183 7.996  24.366 ? ? ? C32   A1ER6 46  
A1ER6 C35   C36 C  0 1 N N N N N N 11.889 11.179 24.395 ? ? ? C35   A1ER6 47  
A1ER6 C36   C37 C  0 1 N N N N N N 11.828 13.734 22.445 ? ? ? C36   A1ER6 48  
A1ER6 C37   C38 C  0 1 N N N N N N 9.936  14.130 24.070 ? ? ? C37   A1ER6 49  
A1ER6 C38   C39 C  0 1 N N N N N N 9.061  14.784 23.015 ? ? ? C38   A1ER6 50  
A1ER6 C3A   C40 C  0 1 N N S N N N 8.693  13.394 27.840 ? ? ? C3A   A1ER6 51  
A1ER6 C3P   C41 C  0 1 N N N N N N 18.584 15.612 35.947 ? ? ? C3P   A1ER6 52  
A1ER6 C41   C42 C  0 1 N N N N N N 13.378 15.823 23.268 ? ? ? C41   A1ER6 53  
A1ER6 C42   C43 C  0 1 N N N N N N 13.962 17.243 23.263 ? ? ? C42   A1ER6 54  
A1ER6 C43   C44 C  0 1 N N N N N N 15.260 17.421 22.514 ? ? ? C43   A1ER6 55  
A1ER6 C46   C45 C  0 1 N N N N N N 11.116 18.953 28.342 ? ? ? C46   A1ER6 56  
A1ER6 C47   C46 C  0 1 N N N N N N 13.093 19.861 27.117 ? ? ? C47   A1ER6 57  
A1ER6 C48   C47 C  0 1 N N N N N N 14.914 18.771 28.924 ? ? ? C48   A1ER6 58  
A1ER6 C49   C48 C  0 1 N N N N N N 15.927 18.736 30.079 ? ? ? C49   A1ER6 59  
A1ER6 C4A   C49 C  0 1 N N S N N N 10.168 13.117 28.134 ? ? ? C4A   A1ER6 60  
A1ER6 C4D   C50 C  0 1 Y N N N N N 9.849  11.712 32.193 ? ? ? C4D   A1ER6 61  
A1ER6 C4G   C51 C  0 1 Y N N N N N 15.991 12.304 43.846 ? ? ? C4G   A1ER6 62  
A1ER6 C50   C52 C  0 1 N N N N N N 17.364 19.067 29.749 ? ? ? C50   A1ER6 63  
A1ER6 C53   C53 C  0 1 N N N N N N 13.785 17.082 31.846 ? ? ? C53   A1ER6 64  
A1ER6 C54   C54 C  0 1 N N N N N N 12.762 13.813 32.723 ? ? ? C54   A1ER6 65  
A1ER6 C55   C55 C  0 1 N N N N N N 15.218 14.418 32.777 ? ? ? C55   A1ER6 66  
A1ER6 C56   C56 C  0 1 N N N N N N 16.476 14.660 31.943 ? ? ? C56   A1ER6 67  
A1ER6 C57   C57 C  0 1 N N N N N N 17.541 15.443 32.669 ? ? ? C57   A1ER6 68  
A1ER6 C5A   C58 C  0 1 N N N N N N 10.977 14.364 28.484 ? ? ? C5A   A1ER6 69  
A1ER6 C5E   C59 C  0 1 Y N N N N N 9.806  12.265 33.460 ? ? ? C5E   A1ER6 70  
A1ER6 C5G   C60 C  0 1 Y N N N N N 16.535 11.912 45.049 ? ? ? C5G   A1ER6 71  
A1ER6 C60   C61 C  0 1 N N N N N N 14.523 11.386 32.035 ? ? ? C60   A1ER6 72  
A1ER6 C61   C62 C  0 1 N N N N N N 15.830 10.615 31.960 ? ? ? C61   A1ER6 73  
A1ER6 C6A   C63 C  0 1 Y N N N N N 10.474 11.570 34.488 ? ? ? C6A   A1ER6 74  
A1ER6 C6G   C64 C  0 1 N N N N N N 15.708 11.286 46.016 ? ? ? C6G   A1ER6 75  
A1ER6 C7    C65 C  0 1 N N S N N N 11.444 14.244 23.847 ? ? ? C7    A1ER6 76  
A1ER6 C8A   C66 C  0 1 Y N N N N N 8.701  13.578 32.207 ? ? ? C8A   A1ER6 77  
A1ER6 C8G   C67 C  0 1 Y N N N N N 18.133 12.789 43.947 ? ? ? C8G   A1ER6 78  
A1ER6 C9    C68 C  0 1 N N N N N N 12.174 15.892 25.358 ? ? ? C9    A1ER6 79  
A1ER6 N0A   N1  N  0 1 N N N N N N 10.523 11.984 35.757 ? ? ? N0A   A1ER6 80  
A1ER6 N1A   N2  N  0 1 Y N N N N N 11.106 10.415 34.156 ? ? ? N1A   A1ER6 81  
A1ER6 N1G   N3  N  0 1 N N N N N N 14.394 11.174 45.567 ? ? ? N1G   A1ER6 82  
A1ER6 N21   N4  N  1 1 N N S N N N 13.119 12.581 27.605 ? ? ? N21   A1ER6 83  
A1ER6 N22   N5  N  1 1 N N R N N N 12.363 14.699 25.988 ? ? ? N22   A1ER6 84  
A1ER6 N23   N6  N  0 1 N N N N N N 12.984 16.356 28.179 ? ? ? N23   A1ER6 85  
A1ER6 N24   N7  N  0 1 N N R N N N 13.497 14.041 29.569 ? ? ? N24   A1ER6 86  
A1ER6 N29   N8  N  0 1 N N N N N N 11.120 8.169  29.992 ? ? ? N29   A1ER6 87  
A1ER6 N2G   N9  N  0 1 N N N N N N 12.639 11.386 44.082 ? ? ? N2G   A1ER6 88  
A1ER6 N34   N10 N  0 1 N N N N N N 14.471 7.573  23.333 ? ? ? N34   A1ER6 89  
A1ER6 N3A   N11 N  0 1 Y N N N N N 10.462 10.566 31.837 ? ? ? N3A   A1ER6 90  
A1ER6 N3G   N12 N  0 1 N N N N N N 14.709 12.175 43.425 ? ? ? N3G   A1ER6 91  
A1ER6 N40   N13 N  0 1 N N N N N N 9.125  16.101 22.874 ? ? ? N40   A1ER6 92  
A1ER6 N45   N14 N  0 1 N N N N N N 15.226 18.267 21.496 ? ? ? N45   A1ER6 93  
A1ER6 N52   N15 N  0 1 N N N N N N 18.223 19.004 30.757 ? ? ? N52   A1ER6 94  
A1ER6 N59   N16 N  0 1 N N N N N N 18.627 14.759 33.025 ? ? ? N59   A1ER6 95  
A1ER6 N63   N17 N  0 1 N N N N N N 15.875 9.455  32.599 ? ? ? N63   A1ER6 96  
A1ER6 N7A   N18 N  0 1 Y N N N N N 9.083  13.448 33.455 ? ? ? N7A   A1ER6 97  
A1ER6 N7G   N19 N  0 1 Y N N N N N 17.891 12.221 45.103 ? ? ? N7G   A1ER6 98  
A1ER6 N9A   N20 N  0 1 Y N N N N N 9.126  12.560 31.388 ? ? ? N9A   A1ER6 99  
A1ER6 N9G   N21 N  0 1 Y N N N N N 17.034 12.864 43.132 ? ? ? N9G   A1ER6 100 
A1ER6 O28   O10 O  0 1 N N N N N N 11.504 8.118  27.782 ? ? ? O28   A1ER6 101 
A1ER6 O33   O11 O  0 1 N N N N N N 16.417 8.075  24.335 ? ? ? O33   A1ER6 102 
A1ER6 O39   O12 O  0 1 N N N N N N 8.308  14.085 22.326 ? ? ? O39   A1ER6 103 
A1ER6 O3P   O13 O  0 1 N N N N N N 19.454 13.505 35.270 ? ? ? O3P   A1ER6 104 
A1ER6 O44   O14 O  0 1 N N N N N N 16.286 16.817 22.850 ? ? ? O44   A1ER6 105 
A1ER6 O51   O15 O  0 1 N N N N N N 17.703 19.368 28.601 ? ? ? O51   A1ER6 106 
A1ER6 O58   O16 O  0 1 N N N N N N 17.409 16.638 32.925 ? ? ? O58   A1ER6 107 
A1ER6 O62   O17 O  0 1 N N N N N N 16.799 11.065 31.337 ? ? ? O62   A1ER6 108 
A1ER6 O6A   O18 O  0 1 N N N N N N 10.121 12.270 29.293 ? ? ? O6A   A1ER6 109 
A1ER6 O6G   O19 O  0 1 N N N N N N 16.017 10.885 47.149 ? ? ? O6G   A1ER6 110 
A1ER6 O7A   O20 O  0 1 N N N N N N 6.895  13.814 29.500 ? ? ? O7A   A1ER6 111 
A1ER6 O8A   O21 O  0 1 N N N N N N 8.034  12.216 27.408 ? ? ? O8A   A1ER6 112 
A1ER6 CO    CO1 CO 0 0 N N N N N N 12.922 14.474 27.807 ? ? ? CO    A1ER6 113 
A1ER6 H1    H1  H  0 1 N N N N N N 20.592 10.945 34.071 ? ? ? H1    A1ER6 114 
A1ER6 H2    H2  H  0 1 N N N N N N 22.929 12.956 39.298 ? ? ? H2    A1ER6 115 
A1ER6 H3    H3  H  0 1 N N N N N N 20.484 14.215 40.464 ? ? ? H3    A1ER6 116 
A1ER6 H4    H4  H  0 1 N N N N N N 19.922 15.393 39.229 ? ? ? H4    A1ER6 117 
A1ER6 H5    H5  H  0 1 N N N N N N 17.610 14.372 39.480 ? ? ? H5    A1ER6 118 
A1ER6 H6    H6  H  0 1 N N N N N N 16.109 13.142 41.236 ? ? ? H6    A1ER6 119 
A1ER6 H8    H8  H  0 1 N N N N N N 11.248 16.391 23.444 ? ? ? H8    A1ER6 120 
A1ER6 H9    H9  H  0 1 N N N N N N 17.112 15.177 43.137 ? ? ? H9    A1ER6 121 
A1ER6 H10   H10 H  0 1 N N N N N N 14.975 15.134 42.250 ? ? ? H10   A1ER6 122 
A1ER6 H11   H11 H  0 1 N N N N N N 18.931 15.699 41.886 ? ? ? H11   A1ER6 123 
A1ER6 H12   H12 H  0 1 N N N N N N 17.562 17.433 41.171 ? ? ? H12   A1ER6 124 
A1ER6 H13   H13 H  0 1 N N N N N N 12.056 17.986 25.417 ? ? ? H13   A1ER6 125 
A1ER6 H14   H14 H  0 1 N N N N N N 13.062 18.985 30.122 ? ? ? H14   A1ER6 126 
A1ER6 H16   H16 H  0 1 N N N N N N 15.446 12.808 30.797 ? ? ? H16   A1ER6 127 
A1ER6 H17   H17 H  0 1 N N N N N N 12.527 12.297 30.251 ? ? ? H17   A1ER6 128 
A1ER6 H18   H18 H  0 1 N N N N N N 8.220  11.588 29.753 ? ? ? H18   A1ER6 129 
A1ER6 H19   H19 H  0 1 N N N N N N 20.686 15.020 33.285 ? ? ? H19   A1ER6 130 
A1ER6 H20   H20 H  0 1 N N N N N N 19.672 16.453 33.669 ? ? ? H20   A1ER6 131 
A1ER6 H21   H21 H  0 1 N N N N N N 16.017 11.624 29.062 ? ? ? H21   A1ER6 132 
A1ER6 H22   H22 H  0 1 N N N N N N 15.614 11.762 27.317 ? ? ? H22   A1ER6 133 
A1ER6 H23   H23 H  0 1 N N N N N N 15.567 13.218 28.368 ? ? ? H23   A1ER6 134 
A1ER6 H24   H24 H  0 1 N N N N N N 14.443 9.417  30.082 ? ? ? H24   A1ER6 135 
A1ER6 H25   H25 H  0 1 N N N N N N 13.993 8.298  28.751 ? ? ? H25   A1ER6 136 
A1ER6 H26   H26 H  0 1 N N N N N N 15.395 9.404  28.559 ? ? ? H26   A1ER6 137 
A1ER6 H27   H27 H  0 1 N N N N N N 12.122 10.390 30.059 ? ? ? H27   A1ER6 138 
A1ER6 H28   H28 H  0 1 N N N N N N 11.381 10.810 28.478 ? ? ? H28   A1ER6 139 
A1ER6 H29   H29 H  0 1 N N N N N N 8.818  14.579 29.636 ? ? ? H29   A1ER6 140 
A1ER6 H30   H30 H  0 1 N N N N N N 11.578 9.079  32.679 ? ? ? H30   A1ER6 141 
A1ER6 H31   H31 H  0 1 N N N N N N 20.676 15.192 35.671 ? ? ? H31   A1ER6 142 
A1ER6 H32   H32 H  0 1 N N N N N N 12.435 9.665  26.650 ? ? ? H32   A1ER6 143 
A1ER6 H33   H33 H  0 1 N N N N N N 15.408 10.081 26.480 ? ? ? H33   A1ER6 144 
A1ER6 H34   H34 H  0 1 N N N N N N 14.426 10.468 25.026 ? ? ? H34   A1ER6 145 
A1ER6 H35   H35 H  0 1 N N N N N N 13.345 8.120  25.439 ? ? ? H35   A1ER6 146 
A1ER6 H36   H36 H  0 1 N N N N N N 14.795 7.818  26.454 ? ? ? H36   A1ER6 147 
A1ER6 H37   H37 H  0 1 N N N N N N 12.128 10.191 24.816 ? ? ? H37   A1ER6 148 
A1ER6 H38   H38 H  0 1 N N N N N N 10.810 11.238 24.190 ? ? ? H38   A1ER6 149 
A1ER6 H39   H39 H  0 1 N N N N N N 12.449 11.324 23.459 ? ? ? H39   A1ER6 150 
A1ER6 H40   H40 H  0 1 N N N N N N 11.490 12.694 22.327 ? ? ? H40   A1ER6 151 
A1ER6 H41   H41 H  0 1 N N N N N N 11.348 14.364 21.682 ? ? ? H41   A1ER6 152 
A1ER6 H42   H42 H  0 1 N N N N N N 12.920 13.781 22.325 ? ? ? H42   A1ER6 153 
A1ER6 H43   H43 H  0 1 N N N N N N 9.702  14.596 25.039 ? ? ? H43   A1ER6 154 
A1ER6 H44   H44 H  0 1 N N N N N N 9.680  13.061 24.106 ? ? ? H44   A1ER6 155 
A1ER6 H45   H45 H  0 1 N N N N N N 8.552  14.261 27.178 ? ? ? H45   A1ER6 156 
A1ER6 H46   H46 H  0 1 N N N N N N 18.602 15.288 36.998 ? ? ? H46   A1ER6 157 
A1ER6 H47   H47 H  0 1 N N N N N N 18.703 16.704 35.898 ? ? ? H47   A1ER6 158 
A1ER6 H48   H48 H  0 1 N N N N N N 17.624 15.327 35.492 ? ? ? H48   A1ER6 159 
A1ER6 H49   H49 H  0 1 N N N N N N 13.921 14.979 22.870 ? ? ? H49   A1ER6 160 
A1ER6 H50   H50 H  0 1 N N N N N N 13.473 18.065 23.765 ? ? ? H50   A1ER6 161 
A1ER6 H51   H51 H  0 1 N N N N N N 10.745 18.130 28.970 ? ? ? H51   A1ER6 162 
A1ER6 H52   H52 H  0 1 N N N N N N 11.023 19.903 28.889 ? ? ? H52   A1ER6 163 
A1ER6 H53   H53 H  0 1 N N N N N N 10.524 19.003 27.416 ? ? ? H53   A1ER6 164 
A1ER6 H54   H54 H  0 1 N N N N N N 13.022 20.805 27.678 ? ? ? H54   A1ER6 165 
A1ER6 H55   H55 H  0 1 N N N N N N 14.141 19.679 26.836 ? ? ? H55   A1ER6 166 
A1ER6 H56   H56 H  0 1 N N N N N N 12.476 19.927 26.208 ? ? ? H56   A1ER6 167 
A1ER6 H57   H57 H  0 1 N N N N N N 15.227 19.017 27.920 ? ? ? H57   A1ER6 168 
A1ER6 H58   H58 H  0 1 N N N N N N 15.624 18.485 31.085 ? ? ? H58   A1ER6 169 
A1ER6 H59   H59 H  0 1 N N N N N N 10.629 12.599 27.280 ? ? ? H59   A1ER6 170 
A1ER6 H60   H60 H  0 1 N N N N N N 13.999 16.427 32.704 ? ? ? H60   A1ER6 171 
A1ER6 H61   H61 H  0 1 N N N N N N 14.623 17.780 31.700 ? ? ? H61   A1ER6 172 
A1ER6 H62   H62 H  0 1 N N N N N N 12.863 17.651 32.039 ? ? ? H62   A1ER6 173 
A1ER6 H63   H63 H  0 1 N N N N N N 12.972 13.203 33.614 ? ? ? H63   A1ER6 174 
A1ER6 H64   H64 H  0 1 N N N N N N 12.416 14.809 33.035 ? ? ? H64   A1ER6 175 
A1ER6 H65   H65 H  0 1 N N N N N N 11.981 13.326 32.121 ? ? ? H65   A1ER6 176 
A1ER6 H66   H66 H  0 1 N N N N N N 14.937 15.353 33.285 ? ? ? H66   A1ER6 177 
A1ER6 H67   H67 H  0 1 N N N N N N 15.427 13.641 33.527 ? ? ? H67   A1ER6 178 
A1ER6 H68   H68 H  0 1 N N N N N N 16.191 15.217 31.038 ? ? ? H68   A1ER6 179 
A1ER6 H69   H69 H  0 1 N N N N N N 16.896 13.685 31.657 ? ? ? H69   A1ER6 180 
A1ER6 H70   H70 H  0 1 N N N N N N 11.007 14.437 29.581 ? ? ? H70   A1ER6 181 
A1ER6 H71   H71 H  0 1 N N N N N N 10.438 15.230 28.073 ? ? ? H71   A1ER6 182 
A1ER6 H72   H72 H  0 1 N N N N N N 14.369 11.682 33.083 ? ? ? H72   A1ER6 183 
A1ER6 H73   H73 H  0 1 N N N N N N 13.715 10.707 31.723 ? ? ? H73   A1ER6 184 
A1ER6 H74   H74 H  0 1 N N N N N N 8.107  14.409 31.856 ? ? ? H74   A1ER6 185 
A1ER6 H75   H75 H  0 1 N N N N N N 19.106 13.162 43.664 ? ? ? H75   A1ER6 186 
A1ER6 H77   H77 H  0 1 N N N N N N 11.054 11.333 36.300 ? ? ? H77   A1ER6 187 
A1ER6 H78   H78 H  0 1 N N N N N N 10.957 12.884 35.797 ? ? ? H78   A1ER6 188 
A1ER6 H79   H79 H  0 1 N N N N N N 13.730 10.757 46.187 ? ? ? H79   A1ER6 189 
A1ER6 H80   H80 H  0 1 N N N N N N 10.749 7.241  29.986 ? ? ? H80   A1ER6 190 
A1ER6 H81   H81 H  0 1 N N N N N N 11.169 8.682  30.849 ? ? ? H81   A1ER6 191 
A1ER6 H82   H82 H  0 1 N N N N N N 12.252 11.671 43.205 ? ? ? H82   A1ER6 192 
A1ER6 H83   H83 H  0 1 N N N N N N 12.056 10.948 44.766 ? ? ? H83   A1ER6 193 
A1ER6 H84   H84 H  0 1 N N N N N N 14.930 7.303  22.487 ? ? ? H84   A1ER6 194 
A1ER6 H85   H85 H  0 1 N N N N N N 13.474 7.524  23.399 ? ? ? H85   A1ER6 195 
A1ER6 H86   H86 H  0 1 N N N N N N 8.553  16.559 22.194 ? ? ? H86   A1ER6 196 
A1ER6 H87   H87 H  0 1 N N N N N N 9.745  16.636 23.448 ? ? ? H87   A1ER6 197 
A1ER6 H88   H88 H  0 1 N N N N N N 16.054 18.440 20.962 ? ? ? H88   A1ER6 198 
A1ER6 H89   H89 H  0 1 N N N N N N 14.373 18.733 21.261 ? ? ? H89   A1ER6 199 
A1ER6 H90   H90 H  0 1 N N N N N N 19.190 19.205 30.603 ? ? ? H90   A1ER6 200 
A1ER6 H91   H91 H  0 1 N N N N N N 17.903 18.756 31.671 ? ? ? H91   A1ER6 201 
A1ER6 H92   H92 H  0 1 N N N N N N 18.677 13.788 32.790 ? ? ? H92   A1ER6 202 
A1ER6 H93   H93 H  0 1 N N N N N N 16.714 8.910  32.588 ? ? ? H93   A1ER6 203 
A1ER6 H94   H94 H  0 1 N N N N N N 15.070 9.124  33.092 ? ? ? H94   A1ER6 204 
A1ER6 H7    H7  H  0 1 N N N N N N 6.734  13.994 30.419 ? ? ? H7    A1ER6 205 
A1ER6 H15   H15 H  0 1 N N N N N N 7.121  12.410 27.231 ? ? ? H15   A1ER6 206 
# 
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 
A1ER6 N45   C43   SING N N 1   
A1ER6 O39   C38   DOUB N N 2   
A1ER6 C36   C7    SING N N 3   
A1ER6 C43   O44   DOUB N N 4   
A1ER6 C43   C42   SING N N 5   
A1ER6 N40   C38   SING N N 6   
A1ER6 C38   C37   SING N N 7   
A1ER6 C42   C41   DOUB N E 8   
A1ER6 C41   C8    SING N N 9   
A1ER6 N34   C32   SING N N 10  
A1ER6 C7    C8    SING N N 11  
A1ER6 C7    C37   SING N N 12  
A1ER6 C7    C6    SING N N 13  
A1ER6 C8    C9    SING N N 14  
A1ER6 O33   C32   DOUB N N 15  
A1ER6 C32   C31   SING N N 16  
A1ER6 C35   C5    SING N N 17  
A1ER6 C6    C5    DOUB N N 18  
A1ER6 C6    N22   SING N N 19  
A1ER6 C9    N22   DOUB N N 20  
A1ER6 C9    C10   SING N N 21  
A1ER6 C5    C4    SING N N 22  
A1ER6 C31   C30   SING N N 23  
A1ER6 C30   C3    SING N N 24  
A1ER6 N22   CO    SING N N 25  
A1ER6 C10   C11   DOUB N N 26  
A1ER6 C4    C3    SING N N 27  
A1ER6 C4    N21   DOUB N N 28  
A1ER6 C3    C2    SING N N 29  
A1ER6 C47   C12   SING N N 30  
A1ER6 C11   C12   SING N N 31  
A1ER6 C11   N23   SING N N 32  
A1ER6 O8A   C3A   SING N N 33  
A1ER6 N21   CO    SING N N 34  
A1ER6 N21   C1    SING N N 35  
A1ER6 O28   C27   DOUB N N 36  
A1ER6 CO    N23   SING N N 37  
A1ER6 CO    C5A   SING N N 38  
A1ER6 CO    N24   SING N N 39  
A1ER6 C3A   C4A   SING N N 40  
A1ER6 C3A   C2A   SING N N 41  
A1ER6 C12   C46   SING N N 42  
A1ER6 C12   C13   SING N N 43  
A1ER6 C4A   C5A   SING N N 44  
A1ER6 C4A   O6A   SING N N 45  
A1ER6 N23   C14   DOUB N N 46  
A1ER6 C20   C1    SING N N 47  
A1ER6 C2    C1    SING N N 48  
A1ER6 C2    C26   SING N N 49  
A1ER6 C2    C25   SING N N 50  
A1ER6 O51   C50   DOUB N N 51  
A1ER6 C1    C19   SING N N 52  
A1ER6 C27   C26   SING N N 53  
A1ER6 C27   N29   SING N N 54  
A1ER6 C48   C13   SING N N 55  
A1ER6 C48   C49   DOUB N E 56  
A1ER6 C13   C14   SING N N 57  
A1ER6 C2A   O7A   SING N N 58  
A1ER6 C2A   C1A   SING N N 59  
A1ER6 O6A   C1A   SING N N 60  
A1ER6 C14   C15   SING N N 61  
A1ER6 N24   C19   SING N N 62  
A1ER6 N24   C16   SING N N 63  
A1ER6 C50   C49   SING N N 64  
A1ER6 C50   N52   SING N N 65  
A1ER6 C19   C18   SING N N 66  
A1ER6 C1A   N9A   SING N N 67  
A1ER6 C15   C16   DOUB N N 68  
A1ER6 C15   C53   SING N N 69  
A1ER6 C16   C17   SING N N 70  
A1ER6 C18   C17   SING N N 71  
A1ER6 C18   C60   SING N N 72  
A1ER6 O62   C61   DOUB N N 73  
A1ER6 N9A   C4D   SING Y N 74  
A1ER6 N9A   C8A   SING Y N 75  
A1ER6 N3A   C4D   DOUB Y N 76  
A1ER6 N3A   C2C   SING Y N 77  
A1ER6 C17   C54   SING N N 78  
A1ER6 C17   C55   SING N N 79  
A1ER6 C56   C57   SING N N 80  
A1ER6 C56   C55   SING N N 81  
A1ER6 C61   C60   SING N N 82  
A1ER6 C61   N63   SING N N 83  
A1ER6 C4D   C5E   SING Y N 84  
A1ER6 C8A   N7A   DOUB Y N 85  
A1ER6 C57   O58   DOUB N N 86  
A1ER6 C57   N59   SING N N 87  
A1ER6 C2C   N1A   DOUB Y N 88  
A1ER6 N59   C1P   SING N N 89  
A1ER6 N7A   C5E   SING Y N 90  
A1ER6 C5E   C6A   DOUB Y N 91  
A1ER6 C1P   C2P   SING N N 92  
A1ER6 N1A   C6A   SING Y N 93  
A1ER6 C6A   N0A   SING N N 94  
A1ER6 O1B   PB    DOUB N N 95  
A1ER6 O2B   PB    SING N N 96  
A1ER6 C2P   O3P   SING N N 97  
A1ER6 C2P   C3P   SING N N 98  
A1ER6 O3P   PB    SING N N 99  
A1ER6 PB    O3A   SING N N 100 
A1ER6 O3A   PA    SING N N 101 
A1ER6 O2A   PA    DOUB N N 102 
A1ER6 PA    "O5'" SING N N 103 
A1ER6 PA    O1A   SING N N 104 
A1ER6 "O5'" "C5'" SING N N 105 
A1ER6 "C5'" "C4'" SING N N 106 
A1ER6 "C4'" "O4'" SING N N 107 
A1ER6 "C4'" "C3'" SING N N 108 
A1ER6 "O3'" "C3'" SING N N 109 
A1ER6 "O4'" "C1'" SING N N 110 
A1ER6 "C3'" "C2'" SING N N 111 
A1ER6 "O2'" "C2'" SING N N 112 
A1ER6 "C1'" "C2'" SING N N 113 
A1ER6 "C1'" N9G   SING N N 114 
A1ER6 N9G   C4G   SING Y N 115 
A1ER6 N9G   C8G   SING Y N 116 
A1ER6 N3G   C4G   SING N N 117 
A1ER6 N3G   C2G   DOUB N N 118 
A1ER6 C4G   C5G   DOUB Y N 119 
A1ER6 C8G   N7G   DOUB Y N 120 
A1ER6 N2G   C2G   SING N N 121 
A1ER6 C2G   N1G   SING N N 122 
A1ER6 C5G   N7G   SING Y N 123 
A1ER6 C5G   C6G   SING N N 124 
A1ER6 N1G   C6G   SING N N 125 
A1ER6 C6G   O6G   DOUB N N 126 
A1ER6 O2B   H1    SING N N 127 
A1ER6 O1A   H2    SING N N 128 
A1ER6 "C5'" H3    SING N N 129 
A1ER6 "C5'" H4    SING N N 130 
A1ER6 "C4'" H5    SING N N 131 
A1ER6 "C1'" H6    SING N N 132 
A1ER6 C8    H8    SING N N 133 
A1ER6 "C2'" H9    SING N N 134 
A1ER6 "O2'" H10   SING N N 135 
A1ER6 "C3'" H11   SING N N 136 
A1ER6 "O3'" H12   SING N N 137 
A1ER6 C10   H13   SING N N 138 
A1ER6 C13   H14   SING N N 139 
A1ER6 C18   H16   SING N N 140 
A1ER6 C19   H17   SING N N 141 
A1ER6 C1A   H18   SING N N 142 
A1ER6 C1P   H19   SING N N 143 
A1ER6 C1P   H20   SING N N 144 
A1ER6 C20   H21   SING N N 145 
A1ER6 C20   H22   SING N N 146 
A1ER6 C20   H23   SING N N 147 
A1ER6 C25   H24   SING N N 148 
A1ER6 C25   H25   SING N N 149 
A1ER6 C25   H26   SING N N 150 
A1ER6 C26   H27   SING N N 151 
A1ER6 C26   H28   SING N N 152 
A1ER6 C2A   H29   SING N N 153 
A1ER6 C2C   H30   SING N N 154 
A1ER6 C2P   H31   SING N N 155 
A1ER6 C3    H32   SING N N 156 
A1ER6 C30   H33   SING N N 157 
A1ER6 C30   H34   SING N N 158 
A1ER6 C31   H35   SING N N 159 
A1ER6 C31   H36   SING N N 160 
A1ER6 C35   H37   SING N N 161 
A1ER6 C35   H38   SING N N 162 
A1ER6 C35   H39   SING N N 163 
A1ER6 C36   H40   SING N N 164 
A1ER6 C36   H41   SING N N 165 
A1ER6 C36   H42   SING N N 166 
A1ER6 C37   H43   SING N N 167 
A1ER6 C37   H44   SING N N 168 
A1ER6 C3A   H45   SING N N 169 
A1ER6 C3P   H46   SING N N 170 
A1ER6 C3P   H47   SING N N 171 
A1ER6 C3P   H48   SING N N 172 
A1ER6 C41   H49   SING N N 173 
A1ER6 C42   H50   SING N N 174 
A1ER6 C46   H51   SING N N 175 
A1ER6 C46   H52   SING N N 176 
A1ER6 C46   H53   SING N N 177 
A1ER6 C47   H54   SING N N 178 
A1ER6 C47   H55   SING N N 179 
A1ER6 C47   H56   SING N N 180 
A1ER6 C48   H57   SING N N 181 
A1ER6 C49   H58   SING N N 182 
A1ER6 C4A   H59   SING N N 183 
A1ER6 C53   H60   SING N N 184 
A1ER6 C53   H61   SING N N 185 
A1ER6 C53   H62   SING N N 186 
A1ER6 C54   H63   SING N N 187 
A1ER6 C54   H64   SING N N 188 
A1ER6 C54   H65   SING N N 189 
A1ER6 C55   H66   SING N N 190 
A1ER6 C55   H67   SING N N 191 
A1ER6 C56   H68   SING N N 192 
A1ER6 C56   H69   SING N N 193 
A1ER6 C5A   H70   SING N N 194 
A1ER6 C5A   H71   SING N N 195 
A1ER6 C60   H72   SING N N 196 
A1ER6 C60   H73   SING N N 197 
A1ER6 C8A   H74   SING N N 198 
A1ER6 C8G   H75   SING N N 199 
A1ER6 N0A   H77   SING N N 200 
A1ER6 N0A   H78   SING N N 201 
A1ER6 N1G   H79   SING N N 202 
A1ER6 N29   H80   SING N N 203 
A1ER6 N29   H81   SING N N 204 
A1ER6 N2G   H82   SING N N 205 
A1ER6 N2G   H83   SING N N 206 
A1ER6 N34   H84   SING N N 207 
A1ER6 N34   H85   SING N N 208 
A1ER6 N40   H86   SING N N 209 
A1ER6 N40   H87   SING N N 210 
A1ER6 N45   H88   SING N N 211 
A1ER6 N45   H89   SING N N 212 
A1ER6 N52   H90   SING N N 213 
A1ER6 N52   H91   SING N N 214 
A1ER6 N59   H92   SING N N 215 
A1ER6 N63   H93   SING N N 216 
A1ER6 N63   H94   SING N N 217 
A1ER6 O7A   H7    SING N N 218 
A1ER6 O8A   H15   SING N N 219 
# 
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 
A1ER6 InChI            InChI                1.06  "InChI=1S/C58H82N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-11,13-14,19,24-25,28-31,33,45-46,49,52,82-83H,12,15-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+3/p-1/b13-10+,14-11+;;/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1" 
A1ER6 InChIKey         InChI                1.06  LPFRQNISNASIDF-GNORBUJHSA-M                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                        
A1ER6 SMILES_CANONICAL CACTVS               3.385 "C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@]3C1=C(C)C4=NC(=CC5=[N@@+]6C(=C(C)C7=[N@@+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co]36C[C@H]8O[C@H]([C@H](O)[C@@H]8O)n9cnc%10c(N)ncnc9%10)[C@@](C)(CC(N)=O)[C@@H]5/C=C/C(N)=O)C(C)(C)[C@@H]4\C=C\C(N)=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]%11O[C@H]([C@H](O)[C@@H]%11O)n%12cnc%13C(=O)NC(=Nc%12%13)N"                                                                                                                                                                                                                                                                                                                                                            
A1ER6 SMILES           CACTVS               3.385 "C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N]3C1=C(C)C4=NC(=CC5=[N+]6C(=C(C)C7=[N+]([C]2(C)[C](C)(CC(N)=O)[CH]7CCC(N)=O)[Co]36C[CH]8O[CH]([CH](O)[CH]8O)n9cnc%10c(N)ncnc9%10)[C](C)(CC(N)=O)[CH]5C=CC(N)=O)C(C)(C)[CH]4C=CC(N)=O)O[P](O)(=O)O[P](O)(=O)OC[CH]%11O[CH]([CH](O)[CH]%11O)n%12cnc%13C(=O)NC(=Nc%12%13)N"                                                                                                                                                                                                                                                                                                                                                                                                
A1ER6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C2[C@@]([C@@H](C3=[N+]2[Co]45(N6[C@H]([C@@H]([C@@](C6=C(C7=[N]4C(=C3)C([C@@H]7/C=C/C(=O)N)(C)C)C)(C)CCC(=O)NC[C@@H](C)OP(=O)(O)OP(=O)(O)OC[C@@H]8[C@H]([C@H]([C@@H](O8)n9cnc2c9N=C(NC2=O)N)O)O)CC(=O)N)[C@@]2([N+]5=C1[C@H]([C@]2(C)CC(=O)N)CCC(=O)N)C)C[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)O)/C=C/C(=O)N)(C)CC(=O)N"                                                                                                                                                                                                                                                                                                                                                                               
A1ER6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C2C(C(C3=[N+]2[Co]45(N6C(C(C(C6=C(C7=[N]4C(=C3)C(C7C=CC(=O)N)(C)C)C)(C)CCC(=O)NCC(C)OP(=O)(O)OP(=O)(O)OCC8C(C(C(O8)n9cnc2c9N=C(NC2=O)N)O)O)CC(=O)N)C2([N+]5=C1C(C2(C)CC(=O)N)CCC(=O)N)C)CC1C(C(C(O1)n1cnc2c1ncnc2N)O)O)C=CC(=O)N)(C)CC(=O)N"                                                                                                                                                                                                                                                                                                                                                                                                                                                                  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ER6 "Create component" 2025-06-20 PDBC 
A1ER6 "Initial release"  2025-10-08 RCSB 
# 
