data_B12 # _chem_comp.id B12 _chem_comp.name COBALAMIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C62 H89 Co N13 O14 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2026-07-31 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 1330.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B12 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 7REQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm Y # 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_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_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 B12 CO CO CO ? 0 N N N N N N -15.832 86.176 50.595 -2.225 1.567 -1.005 CO B12 1 B12 N21 N21 N 0 1 N N N N N N -14.584 86.685 51.865 -2.287 1.441 0.919 N21 B12 2 B12 N22 N22 N 0 1 N N N N N N -17.289 86.571 51.767 -4.125 1.963 -0.950 N22 B12 3 B12 N23 N23 N -1 1 N N N N N N -16.849 85.672 49.150 -2.148 1.047 -2.860 N23 B12 4 B12 N24 N24 N 0 1 N N N N N N -14.280 86.108 49.493 -0.353 1.086 -0.793 N24 B12 5 B12 C1 C1 C 0 1 N N R N N N -13.152 86.396 51.611 -1.191 0.621 1.497 C1 B12 6 B12 C20 C20 C 0 1 N N N N N N -12.778 84.938 51.989 -1.647 -0.772 1.034 C20 B12 7 B12 C2 C2 C 0 1 N N S N N N -12.405 87.467 52.516 -1.369 1.019 3.080 C2 B12 8 B12 C25 C25 C 0 1 N N N N N N -10.986 86.988 52.940 -1.050 -0.182 4.000 C25 B12 9 B12 C26 C26 C 0 1 N N N N N N -12.384 88.840 51.794 -0.462 2.229 3.538 C26 B12 10 B12 C27 C27 C 0 1 N N N N N N -12.074 89.979 52.771 -0.467 2.673 4.999 C27 B12 11 B12 O28 O28 O 0 1 N N N N N N -12.874 90.628 53.448 -1.328 3.462 5.408 O28 B12 12 B12 N29 N29 N 0 1 N N N N N N -10.785 90.308 52.904 0.502 2.243 5.808 N29 B12 13 B12 C3 C3 C 0 1 N N S N N N -13.408 87.567 53.691 -2.865 1.531 3.163 C3 B12 14 B12 C30 C30 C 0 1 N N N N N N -13.118 86.707 54.989 -4.026 0.695 3.800 C30 B12 15 B12 C31 C31 C 0 1 N N N N N N -12.310 87.559 56.023 -4.828 -0.345 3.004 C31 B12 16 B12 C32 C32 C 0 1 N N N N N N -11.506 86.775 57.065 -6.030 -0.879 3.761 C32 B12 17 B12 O34 O34 O 0 1 N N N N N N -10.861 87.412 57.904 -7.131 -0.333 3.626 O34 B12 18 B12 N33 N33 N 0 1 N N N N N N -11.480 85.439 57.106 -5.858 -1.930 4.555 N33 B12 19 B12 C4 C4 C 0 1 N N N N N N -14.732 87.228 53.039 -3.141 2.010 1.736 C4 B12 20 B12 C5 C5 C 0 1 N N N N N N -16.020 87.484 53.644 -4.189 2.849 1.297 C5 B12 21 B12 C35 C35 C 0 1 N N N N N N -15.996 88.146 55.051 -4.706 3.910 2.268 C35 B12 22 B12 C6 C6 C 0 1 N N N N N N -17.206 87.167 53.024 -4.819 2.643 0.034 C6 B12 23 B12 C7 C7 C 0 1 N N S N N N -18.603 87.400 53.608 -6.219 3.024 -0.524 C7 B12 24 B12 C36 C36 C 0 1 N N N N N N -18.875 86.635 54.905 -7.347 3.016 0.537 C36 B12 25 B12 C37 C37 C 0 1 N N N N N N -18.849 88.942 53.747 -6.237 4.396 -1.303 C37 B12 26 B12 C38 C38 C 0 1 N N N N N N -20.106 89.183 54.636 -5.765 5.656 -0.599 C38 B12 27 B12 O39 O39 O 0 1 N N N N N N -21.217 88.812 54.163 -4.571 5.971 -0.672 O39 B12 28 B12 N40 N40 N 0 1 N N N N N N -19.928 89.745 55.814 -6.639 6.395 0.082 N40 B12 29 B12 C8 C8 C 0 1 N N S N N N -19.535 86.955 52.430 -6.403 1.900 -1.610 C8 B12 30 B12 C41 C41 C 0 1 N N N N N N -20.374 85.696 52.840 -7.029 0.529 -1.220 C41 B12 31 B12 C42 C42 C 0 1 N N N N N N -19.565 84.395 52.719 -7.376 -0.473 -2.334 C42 B12 32 B12 C43 C43 C 0 1 N N N N N N -20.226 83.247 53.397 -8.403 -0.001 -3.349 C43 B12 33 B12 O44 O44 O 0 1 N N N N N N -19.615 82.643 54.317 -9.595 0.053 -3.026 O44 B12 34 B12 N45 N45 N 0 1 N N N N N N -21.451 82.817 53.059 -7.996 0.342 -4.567 N45 B12 35 B12 C9 C9 C 0 1 N N N N N N -18.556 86.537 51.355 -4.943 1.719 -1.994 C9 B12 36 B12 C10 C10 C 0 1 N N N N N N -19.005 86.163 50.107 -4.518 1.320 -3.247 C10 B12 37 B12 C11 C11 C 0 1 N N N N N N -18.198 85.768 49.067 -3.239 0.978 -3.680 C11 B12 38 B12 C12 C12 C 0 1 N N N N N N -18.700 85.372 47.692 -2.877 0.547 -5.107 C12 B12 39 B12 C46 C46 C 0 1 N N N N N N -18.670 86.695 46.849 -3.939 -0.372 -5.759 C46 B12 40 B12 C47 C47 C 0 1 N N N N N N -20.134 84.775 47.669 -2.717 1.808 -5.989 C47 B12 41 B12 C13 C13 C 0 1 N N S N N N -17.559 84.449 47.227 -1.499 -0.119 -4.804 C13 B12 42 B12 C48 C48 C 0 1 N N N N N N -17.720 82.948 47.671 -1.300 -1.638 -4.539 C48 B12 43 B12 C49 C49 C 0 1 N N N N N N -18.608 82.191 46.658 -1.995 -2.326 -3.354 C49 B12 44 B12 C50 C50 C 0 1 N N N N N N -18.507 80.667 46.889 -1.996 -3.840 -3.451 C50 B12 45 B12 O51 O51 O 0 1 N N N N N N -17.346 80.210 47.194 -1.076 -4.487 -2.938 O51 B12 46 B12 N52 N52 N 0 1 N N N N N N -19.547 79.913 46.790 -2.995 -4.430 -4.097 N52 B12 47 B12 C14 C14 C 0 1 N N N N N N -16.416 85.029 48.005 -1.041 0.653 -3.558 C14 B12 48 B12 C15 C15 C 0 1 N N N N N N -15.124 84.886 47.549 0.273 0.842 -3.080 C15 B12 49 B12 C53 C53 C 0 1 N N N N N N -14.819 84.145 46.245 1.388 0.927 -4.125 C53 B12 50 B12 C16 C16 C 0 1 N N N N N N -14.125 85.464 48.386 0.597 0.850 -1.673 C16 B12 51 B12 C17 C17 C 0 1 N N R N N N -12.611 85.440 48.049 1.907 0.572 -0.887 C17 B12 52 B12 C54 C54 C 0 1 N N N N N N -12.768 86.691 47.090 2.804 1.845 -0.992 C54 B12 53 B12 C55 C55 C 0 1 N N N N N N -11.958 84.349 47.252 2.727 -0.662 -1.389 C55 B12 54 B12 C56 C56 C 0 1 N N N N N N -11.926 82.969 47.963 1.981 -1.964 -1.740 C56 B12 55 B12 C57 C57 C 0 1 N N N N N N -11.833 81.931 46.837 2.926 -3.086 -2.108 C57 B12 56 B12 O58 O58 O 0 1 N N N N N N -12.828 81.313 46.482 3.323 -3.181 -3.279 O58 B12 57 B12 N59 N59 N 0 1 N N N N N N -10.645 81.774 46.298 3.304 -3.949 -1.147 N59 B12 58 B12 C18 C18 C 0 1 N N R N N N -11.907 85.893 49.336 1.391 0.326 0.591 C18 B12 59 B12 C60 C60 C 0 1 N N N N N N -10.642 86.780 49.150 2.421 0.531 1.741 C60 B12 60 B12 C61 C61 C 0 1 N N N N N N -9.458 85.989 48.589 2.450 -0.459 2.899 C61 B12 61 B12 O63 O63 O 0 1 N N N N N N -9.111 84.899 49.065 2.377 -0.048 4.063 O63 B12 62 B12 N62 N62 N 0 1 N N N N N N -8.835 86.558 47.561 2.641 -1.750 2.626 N62 B12 63 B12 C19 C19 C 0 1 N N R N N N -13.025 86.612 50.063 0.026 1.082 0.649 C19 B12 64 B12 C1P C1P C 0 1 N N N N N N -10.566 80.719 45.273 4.207 -5.073 -1.381 C1P B12 65 B12 C2P C2P C 0 1 N N R N N N -10.323 79.368 45.949 4.598 -5.899 -0.155 C2P B12 66 B12 C3P C3P C 0 1 N N N N N N -9.845 78.300 44.953 5.660 -6.945 -0.424 C3P B12 67 B12 O3 O3 O 0 1 N N N N N N -9.244 79.577 46.909 5.083 -4.984 0.867 O3 B12 68 B12 O4 O4 O 0 1 N N N N N N -10.791 78.851 48.790 5.815 -6.268 2.904 O4 B12 69 B12 O5 O5 O -1 1 N N N N N N -8.431 79.841 49.278 3.395 -5.476 2.680 O5 B12 70 B12 P P P 0 1 N N N N N N -9.378 79.007 48.417 4.845 -5.247 2.414 P B12 71 B12 O2 O2 O 0 1 N N N N N N -8.666 77.535 48.289 5.220 -3.803 3.018 O2 B12 72 B12 C3R C3R C 0 1 N N S N N N -7.295 77.490 48.018 6.521 -3.228 2.906 C3R B12 73 B12 C2R C2R C 0 1 N N R N N N -6.319 77.506 49.176 6.561 -2.061 1.900 C2R B12 74 B12 O7R O7R O 0 1 N N N N N N -6.762 78.181 50.318 5.256 -1.664 1.522 O7R B12 75 B12 C1R C1R C 0 1 N N S N N N -6.084 75.994 49.433 7.345 -0.962 2.617 C1R B12 76 B12 O6R O6R O 0 1 N N N N N N -6.079 75.446 48.155 7.683 -1.445 3.920 O6R B12 77 B12 C4R C4R C 0 1 N N R N N N -7.057 76.106 47.320 6.881 -2.596 4.252 C4R B12 78 B12 C5R C5R C 0 1 N N N N N N -6.550 76.217 45.891 7.656 -3.461 5.224 C5R B12 79 B12 O8R O8R O 0 1 N N N N N N -5.375 77.093 45.904 6.844 -4.472 5.797 O8R B12 80 B12 N1B N1B N 0 1 Y N N N N N -7.157 75.303 50.146 6.635 0.311 2.739 N1B B12 81 B12 C8B C8B C 0 1 Y N N N N N -7.177 73.942 50.439 6.544 1.279 1.753 C8B B12 82 B12 C2B C2B C 0 1 Y N N N N N -8.282 75.823 50.635 5.930 0.784 3.799 C2B B12 83 B12 N3B N3B N 0 1 Y N N N N N -9.035 74.920 51.231 5.401 1.965 3.590 N3B B12 84 B12 C9B C9B C 0 1 Y N N N N N -8.362 73.702 51.119 5.769 2.312 2.292 C9B B12 85 B12 C4B C4B C 0 1 Y N N N N N -8.658 72.391 51.538 5.490 3.449 1.538 C4B B12 86 B12 C5B C5B C 0 1 Y N N N N N -7.713 71.401 51.229 5.982 3.558 0.251 C5B B12 87 B12 C5M C5M C 0 1 N N N N N N -7.916 69.958 51.636 5.653 4.808 -0.545 C5M B12 88 B12 C6B C6B C 0 1 Y N N N N N -6.475 71.664 50.516 6.769 2.501 -0.302 C6B B12 89 B12 C6M C6M C 0 1 N N N N N N -5.522 70.568 50.229 7.325 2.578 -1.707 C6M B12 90 B12 C7B C7B C 0 1 Y N N N N N -6.211 72.987 50.111 7.044 1.370 0.458 C7B B12 91 B12 H201 H201 H 0 0 N N N N N N -11.711 84.768 51.785 -0.977 -1.441 1.270 H201 B12 92 B12 H202 H202 H 0 0 N N N N N N -12.978 84.774 53.058 -1.791 -0.788 0.068 H202 B12 93 B12 H203 H203 H 0 0 N N N N N N -13.381 84.238 51.392 -2.476 -1.006 1.461 H203 B12 94 B12 H251 H251 H 0 0 N N N N N N -10.509 87.759 53.563 -1.205 0.058 4.931 H251 B12 95 B12 H252 H252 H 0 0 N N N N N N -11.071 86.054 53.514 -0.124 -0.444 3.887 H252 B12 96 B12 H253 H253 H 0 0 N N N N N N -10.375 86.812 52.042 -1.618 -0.939 3.779 H253 B12 97 B12 H261 H261 H 0 0 N N N N N N -11.613 88.821 51.010 -0.696 3.018 2.987 H261 B12 98 B12 H262 H262 H 0 0 N N N N N N -13.368 89.019 51.336 0.474 2.007 3.318 H262 B12 99 B12 H291 H291 H 0 0 N N N N N N -10.518 91.044 53.526 0.516 2.498 6.658 H291 B12 100 B12 H292 H292 H 0 0 N N N N N N -10.087 89.818 52.381 1.139 1.700 5.507 H292 B12 101 B12 H3 H3 H 0 1 N N N N N N -13.446 88.621 54.004 -2.847 2.374 3.661 H3 B12 102 B12 H301 H301 H 0 0 N N N N N N -14.071 86.394 55.440 -4.682 1.348 4.137 H301 B12 103 B12 H302 H302 H 0 0 N N N N N N -12.533 85.817 54.714 -3.675 0.239 4.595 H302 B12 104 B12 H311 H311 H 0 0 N N N N N N -11.606 88.190 55.461 -4.250 -1.087 2.784 H311 B12 105 B12 H312 H312 H 0 0 N N N N N N -13.025 88.198 56.562 -5.134 0.053 2.177 H312 B12 106 B12 H331 H331 H 0 0 N N N N N N -10.944 84.971 57.808 -6.553 -2.253 5.002 H331 B12 107 B12 H332 H332 H 0 0 N N N N N N -11.997 84.908 56.434 -5.064 -2.320 4.653 H332 B12 108 B12 H351 H351 H 0 0 N N N N N N -17.027 88.290 55.407 -3.961 4.293 2.758 H351 B12 109 B12 H352 H352 H 0 0 N N N N N N -15.454 87.495 55.753 -5.326 3.501 2.892 H352 B12 110 B12 H353 H353 H 0 0 N N N N N N -15.490 89.121 54.989 -5.156 4.615 1.783 H353 B12 111 B12 H361 H361 H 0 0 N N N N N N -19.894 86.857 55.255 -7.337 3.849 1.043 H361 B12 112 B12 H362 H362 H 0 0 N N N N N N -18.778 85.555 54.721 -7.215 2.271 1.153 H362 B12 113 B12 H363 H363 H 0 0 N N N N N N -18.149 86.943 55.671 -8.218 2.927 0.099 H363 B12 114 B12 H371 H371 H 0 0 N N N N N N -17.972 89.414 54.214 -7.145 4.558 -1.608 H371 B12 115 B12 H372 H372 H 0 0 N N N N N N -19.013 89.379 52.751 -5.693 4.306 -2.101 H372 B12 116 B12 H401 H401 H 0 0 N N N N N N -20.712 89.909 56.413 -6.368 7.133 0.494 H401 B12 117 B12 H402 H402 H 0 0 N N N N N N -19.009 90.008 56.109 -7.494 6.155 0.131 H402 B12 118 B12 H8 H8 H 0 1 N N N N N N -20.185 87.779 52.101 -6.895 2.258 -2.396 H8 B12 119 B12 H411 H411 H 0 0 N N N N N N -20.702 85.813 53.883 -7.861 0.696 -0.727 H411 B12 120 B12 H412 H412 H 0 0 N N N N N N -21.254 85.628 52.184 -6.413 0.081 -0.596 H412 B12 121 B12 H421 H421 H 0 0 N N N N N N -19.444 84.153 51.653 -7.713 -1.279 -1.919 H421 B12 122 B12 H422 H422 H 0 0 N N N N N N -18.576 84.551 53.174 -6.562 -0.709 -2.801 H422 B12 123 B12 H451 H451 H 0 0 N N N N N N -21.855 82.036 53.534 -8.594 0.621 -5.160 H451 B12 124 B12 H452 H452 H 0 0 N N N N N N -21.960 83.278 52.332 -7.141 0.300 -4.810 H452 B12 125 B12 H10 H10 H 0 1 N N N N N N -20.071 86.182 49.933 -5.193 1.321 -3.905 H10 B12 126 B12 H461 H461 H 0 0 N N N N N N -19.024 86.488 45.828 -4.743 0.144 -5.972 H461 B12 127 B12 H462 H462 H 0 0 N N N N N N -19.324 87.444 47.319 -4.179 -1.086 -5.140 H462 B12 128 B12 H463 H463 H 0 0 N N N N N N -17.641 87.081 46.809 -3.579 -0.764 -6.580 H463 B12 129 B12 H471 H471 H 0 0 N N N N N N -20.409 84.520 46.635 -2.376 1.557 -6.871 H471 B12 130 B12 H472 H472 H 0 0 N N N N N N -20.163 83.868 48.291 -2.092 2.430 -5.568 H472 B12 131 B12 H473 H473 H 0 0 N N N N N N -20.845 85.515 48.065 -3.583 2.252 -6.092 H473 B12 132 B12 H13 H13 H 0 1 N N N N N N -17.399 84.523 46.141 -0.882 0.116 -5.544 H13 B12 133 B12 H481 H481 H 0 0 N N N N N N -16.729 82.472 47.714 -0.332 -1.787 -4.429 H481 B12 134 B12 H482 H482 H 0 0 N N N N N N -18.188 82.910 48.666 -1.561 -2.121 -5.357 H482 B12 135 B12 H491 H491 H 0 0 N N N N N N -19.654 82.508 46.784 -2.911 -2.016 -3.302 H491 B12 136 B12 H492 H492 H 0 0 N N N N N N -18.274 82.426 45.637 -1.547 -2.067 -2.536 H492 B12 137 B12 H521 H521 H 0 0 N N N N N N -19.469 78.930 46.953 -3.008 -5.315 -4.161 H521 B12 138 B12 H522 H522 H 0 0 N N N N N N -20.432 80.311 46.550 -3.655 -3.961 -4.469 H522 B12 139 B12 H531 H531 H 0 0 N N N N N N -13.733 84.146 46.067 1.035 1.256 -4.965 H531 B12 140 B12 H532 H532 H 0 0 N N N N N N -15.177 83.108 46.321 1.771 0.045 -4.260 H532 B12 141 B12 H533 H533 H 0 0 N N N N N N -15.328 84.648 45.410 2.078 1.533 -3.823 H533 B12 142 B12 H541 H541 H 0 0 N N N N N N -11.790 86.946 46.657 2.970 2.057 -1.919 H541 B12 143 B12 H542 H542 H 0 0 N N N N N N -13.474 86.448 46.283 3.663 1.693 -0.555 H542 B12 144 B12 H543 H543 H 0 0 N N N N N N -13.149 87.548 47.665 2.358 2.604 -0.569 H543 B12 145 B12 H551 H551 H 0 0 N N N N N N -12.509 84.237 46.306 3.395 -0.885 -0.710 H551 B12 146 B12 H552 H552 H 0 0 N N N N N N -10.922 84.651 47.039 3.226 -0.396 -2.187 H552 B12 147 B12 H561 H561 H 0 0 N N N N N N -11.050 82.898 48.625 1.387 -1.799 -2.486 H561 B12 148 B12 H562 H562 H 0 0 N N N N N N -12.843 82.818 48.551 1.436 -2.241 -0.991 H562 B12 149 B12 H59 H59 H 0 1 N N N N N N -9.856 82.328 46.563 2.993 -3.827 -0.334 H59 B12 150 B12 H18 H18 H 0 1 N N N N N N -11.623 85.001 49.914 1.122 -0.628 0.648 H18 B12 151 B12 H601 H601 H 0 0 N N N N N N -10.882 87.598 48.455 2.293 1.424 2.110 H601 B12 152 B12 H602 H602 H 0 0 N N N N N N -10.357 87.200 50.126 3.315 0.520 1.360 H602 B12 153 B12 H621 H621 H 0 0 N N N N N N -8.050 86.104 47.139 2.627 -2.347 3.283 H621 B12 154 B12 H622 H622 H 0 0 N N N N N N -9.151 87.440 47.210 2.812 -2.023 1.797 H622 B12 155 B12 H1P1 H1P1 H 0 0 N N N N N N -11.511 80.683 44.710 5.028 -4.720 -1.797 H1P1 B12 156 B12 H1P2 H1P2 H 0 0 N N N N N N -9.737 80.939 44.584 3.779 -5.675 -2.036 H1P2 B12 157 B12 H2P H2P H 0 1 N N N N N N -11.240 79.028 46.453 3.770 -6.348 0.161 H2P B12 158 B12 H3P1 H3P1 H 0 0 N N N N N N -9.684 77.350 45.483 5.857 -7.423 0.399 H3P1 B12 159 B12 H3P2 H3P2 H 0 0 N N N N N N -10.607 78.160 44.172 6.469 -6.514 -0.748 H3P2 B12 160 B12 H3P3 H3P3 H 0 0 N N N N N N -8.902 78.626 44.491 5.337 -7.574 -1.093 H3P3 B12 161 B12 HOP5 HOP5 H 0 0 N N N N N N -8.906 80.194 50.021 8.196 -2.379 -4.635 HOP5 B12 162 B12 H3R H3R H 0 1 N N N N N N -7.017 78.284 47.309 7.182 -3.911 2.638 H3R B12 163 B12 H2R H2R H 0 1 N N N N N N -5.372 77.941 48.826 7.072 -2.361 1.105 H2R B12 164 B12 HOR7 HOR7 H 0 0 N N N N N N -6.092 78.141 50.990 5.282 -1.180 0.835 HOR7 B12 165 B12 H1R H1R H 0 1 N N N N N N -5.120 75.853 49.945 8.193 -0.805 2.124 H1R B12 166 B12 H4R H4R H 0 1 N N N N N N -8.003 75.544 47.325 6.050 -2.289 4.697 H4R B12 167 B12 H5R1 H5R1 H 0 0 N N N N N N -6.272 75.222 45.513 8.013 -2.894 5.938 H5R1 B12 168 B12 H5R2 H5R2 H 0 0 N N N N N N -7.332 76.648 45.248 8.418 -3.876 4.768 H5R2 B12 169 B12 HOR8 HOR8 H 0 0 N N N N N N -5.035 77.181 45.021 7.311 -4.930 6.333 HOR8 B12 170 B12 H2B H2B H 0 1 N N N N N N -8.547 76.867 50.552 5.840 0.305 4.602 H2B B12 171 B12 H4B H4B H 0 1 N N N N N N -9.568 72.159 52.071 4.966 4.143 1.906 H4B B12 172 B12 HM51 HM51 H 0 0 N N N N N N -8.448 69.422 50.836 6.472 5.240 -0.839 HM51 B12 173 B12 HM52 HM52 H 0 0 N N N N N N -6.938 69.484 51.807 5.151 5.435 0.005 HM52 B12 174 B12 HM53 HM53 H 0 0 N N N N N N -8.510 69.918 52.561 5.114 4.572 -1.320 HM53 B12 175 B12 HM61 HM61 H 0 0 N N N N N N -5.765 70.115 49.257 7.882 1.802 -1.890 HM61 B12 176 B12 HM62 HM62 H 0 0 N N N N N N -4.499 70.970 50.200 7.870 3.377 -1.805 HM62 B12 177 B12 HM63 HM63 H 0 0 N N N N N N -5.594 69.804 51.017 6.596 2.599 -2.350 HM63 B12 178 B12 H7B H7B H 0 1 N N N N N N -5.310 73.249 49.576 7.572 0.666 0.089 H7B B12 179 B12 H91 H91 H 0 1 N N N N N N -12.940 87.692 49.871 0.227 2.010 0.911 H91 B12 180 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag B12 N21 CO SING N N 1 Y N B12 N21 C1 SING N N 2 N N B12 N21 C4 DOUB N N 3 N N B12 N22 CO SING N N 4 Y N B12 N22 C6 SING N N 5 N N B12 N22 C9 DOUB N N 6 N N B12 N23 CO SING N N 7 Y N B12 N23 C11 SING N N 8 N N B12 N23 C14 SING N N 9 N N B12 N24 CO SING N N 11 Y N B12 N24 C16 DOUB N N 12 N N B12 N24 C19 SING N N 13 N N B12 C1 C20 SING N N 14 N N B12 C1 C2 SING N N 15 N N B12 C1 C19 SING N N 16 N N B12 C20 H201 SING N N 17 N N B12 C20 H202 SING N N 18 N N B12 C20 H203 SING N N 19 N N B12 C2 C25 SING N N 20 N N B12 C2 C26 SING N N 21 N N B12 C2 C3 SING N N 22 N N B12 C25 H251 SING N N 23 N N B12 C25 H252 SING N N 24 N N B12 C25 H253 SING N N 25 N N B12 C26 C27 SING N N 26 N N B12 C26 H261 SING N N 27 N N B12 C26 H262 SING N N 28 N N B12 C27 O28 DOUB N N 29 N N B12 C27 N29 SING N N 30 N N B12 N29 H291 SING N N 31 N N B12 N29 H292 SING N N 32 N N B12 C3 C30 SING N N 33 N N B12 C3 C4 SING N N 34 N N B12 C3 H3 SING N N 35 N N B12 C30 C31 SING N N 36 N N B12 C30 H301 SING N N 37 N N B12 C30 H302 SING N N 38 N N B12 C31 C32 SING N N 39 N N B12 C31 H311 SING N N 40 N N B12 C31 H312 SING N N 41 N N B12 C32 O34 DOUB N N 42 N N B12 C32 N33 SING N N 43 N N B12 N33 H331 SING N N 44 N N B12 N33 H332 SING N N 45 N N B12 C4 C5 SING N N 46 N N B12 C5 C35 SING N N 47 N N B12 C5 C6 DOUB N N 48 N N B12 C35 H351 SING N N 49 N N B12 C35 H352 SING N N 50 N N B12 C35 H353 SING N N 51 N N B12 C6 C7 SING N N 52 N N B12 C7 C36 SING N N 53 N N B12 C7 C37 SING N N 54 N N B12 C7 C8 SING N N 55 N N B12 C36 H361 SING N N 56 N N B12 C36 H362 SING N N 57 N N B12 C36 H363 SING N N 58 N N B12 C37 C38 SING N N 59 N N B12 C37 H371 SING N N 60 N N B12 C37 H372 SING N N 61 N N B12 C38 O39 DOUB N N 62 N N B12 C38 N40 SING N N 63 N N B12 N40 H401 SING N N 64 N N B12 N40 H402 SING N N 65 N N B12 C8 C41 SING N N 66 N N B12 C8 C9 SING N N 67 N N B12 C8 H8 SING N N 68 N N B12 C41 C42 SING N N 69 N N B12 C41 H411 SING N N 70 N N B12 C41 H412 SING N N 71 N N B12 C42 C43 SING N N 72 N N B12 C42 H421 SING N N 73 N N B12 C42 H422 SING N N 74 N N B12 C43 O44 DOUB N N 75 N N B12 C43 N45 SING N N 76 N N B12 N45 H451 SING N N 77 N N B12 N45 H452 SING N N 78 N N B12 C9 C10 SING N N 79 N N B12 C10 C11 DOUB N N 80 N N B12 C10 H10 SING N N 81 N N B12 C11 C12 SING N N 82 N N B12 C12 C46 SING N N 83 N N B12 C12 C47 SING N N 84 N N B12 C12 C13 SING N N 85 N N B12 C46 H461 SING N N 86 N N B12 C46 H462 SING N N 87 N N B12 C46 H463 SING N N 88 N N B12 C47 H471 SING N N 89 N N B12 C47 H472 SING N N 90 N N B12 C47 H473 SING N N 91 N N B12 C13 C48 SING N N 92 N N B12 C13 C14 SING N N 93 N N B12 C13 H13 SING N N 94 N N B12 C48 C49 SING N N 95 N N B12 C48 H481 SING N N 96 N N B12 C48 H482 SING N N 97 N N B12 C49 C50 SING N N 98 N N B12 C49 H491 SING N N 99 N N B12 C49 H492 SING N N 100 N N B12 C50 O51 DOUB N N 101 N N B12 C50 N52 SING N N 102 N N B12 N52 H521 SING N N 103 N N B12 N52 H522 SING N N 104 N N B12 C14 C15 DOUB N N 105 N N B12 C15 C53 SING N N 106 N N B12 C15 C16 SING N N 107 N N B12 C53 H531 SING N N 108 N N B12 C53 H532 SING N N 109 N N B12 C53 H533 SING N N 110 N N B12 C16 C17 SING N N 111 N N B12 C17 C54 SING N N 112 N N B12 C17 C55 SING N N 113 N N B12 C17 C18 SING N N 114 N N B12 C54 H541 SING N N 115 N N B12 C54 H542 SING N N 116 N N B12 C54 H543 SING N N 117 N N B12 C55 C56 SING N N 118 N N B12 C55 H551 SING N N 119 N N B12 C55 H552 SING N N 120 N N B12 C56 C57 SING N N 121 N N B12 C56 H561 SING N N 122 N N B12 C56 H562 SING N N 123 N N B12 C57 O58 DOUB N N 124 N N B12 C57 N59 SING N N 125 N N B12 N59 C1P SING N N 126 N N B12 N59 H59 SING N N 127 N N B12 C18 C60 SING N N 128 N N B12 C18 C19 SING N N 129 N N B12 C18 H18 SING N N 130 N N B12 C60 C61 SING N N 131 N N B12 C60 H601 SING N N 132 N N B12 C60 H602 SING N N 133 N N B12 C61 O63 DOUB N N 134 N N B12 C61 N62 SING N N 135 N N B12 N62 H621 SING N N 136 N N B12 N62 H622 SING N N 137 N N B12 C19 H91 SING N N 138 N N B12 C1P C2P SING N N 139 N N B12 C1P H1P1 SING N N 140 N N B12 C1P H1P2 SING N N 141 N N B12 C2P C3P SING N N 142 N N B12 C2P O3 SING N N 143 N N B12 C2P H2P SING N N 144 N N B12 C3P H3P1 SING N N 145 N N B12 C3P H3P2 SING N N 146 N N B12 C3P H3P3 SING N N 147 N N B12 O3 P SING N N 148 N N B12 O4 P DOUB N N 149 N N B12 O5 P SING N N 150 N N B12 O5 HOP5 SING N N 151 N N B12 P O2 SING N N 152 N N B12 O2 C3R SING N N 153 N N B12 C3R C2R SING N N 154 N N B12 C3R C4R SING N N 155 N N B12 C3R H3R SING N N 156 N N B12 C2R O7R SING N N 157 N N B12 C2R C1R SING N N 158 N N B12 C2R H2R SING N N 159 N N B12 O7R HOR7 SING N N 160 N N B12 C1R O6R SING N N 161 N N B12 C1R N1B SING N N 162 N N B12 C1R H1R SING N N 163 N N B12 O6R C4R SING N N 164 N N B12 C4R C5R SING N N 165 N N B12 C4R H4R SING N N 166 N N B12 C5R O8R SING N N 167 N N B12 C5R H5R1 SING N N 168 N N B12 C5R H5R2 SING N N 169 N N B12 O8R HOR8 SING N N 170 N N B12 N1B C8B SING Y N 171 N N B12 N1B C2B SING Y N 172 N N B12 C8B C9B DOUB Y N 173 N N B12 C8B C7B SING Y N 174 N N B12 C2B N3B DOUB Y N 175 N N B12 C2B H2B SING N N 176 N N B12 N3B C9B SING Y N 177 N N B12 C9B C4B SING Y N 178 N N B12 C4B C5B DOUB Y N 179 N N B12 C4B H4B SING N N 180 N N B12 C5B C5M SING N N 181 N N B12 C5B C6B SING Y N 182 N N B12 C5M HM51 SING N N 183 N N B12 C5M HM52 SING N N 184 N N B12 C5M HM53 SING N N 185 N N B12 C6B C6M SING N N 186 N N B12 C6B C7B DOUB Y N 187 N N B12 C6M HM61 SING N N 188 N N B12 C6M HM62 SING N N 189 N N B12 C6M HM63 SING N N 190 N N B12 C7B H7B SING N N 191 N N # 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 B12 InChI InChI 1.03 "InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,72,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);/q;+2/b42-23-,50-32-,55-33-;/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1" B12 InChIKey InChI 1.03 LKVIQTCSMMVGFU-DWSMJLPVSA-N B12 SMILES_CANONICAL CACTVS 3.370 "[Co++]|1|2|3|N4C5=CC6=N|1C(=C(C)C7=N|2[C@@](C)([C@@H]8N|3=C(C(=C4[C@@H](CCC(N)=O)C5(C)C)C)[C@](C)(CCC(=O)NC[C@@H](C)O[P](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11cc(C)c(C)cc%10%11)[C@H]8CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O" B12 SMILES CACTVS 3.370 "[Co++]|1|2|3|N4C5=CC6=N|1C(=C(C)C7=N|2[C](C)([CH]8N|3=C(C(=C4[CH](CCC(N)=O)C5(C)C)C)[C](C)(CCC(=O)NC[CH](C)O[P](O)(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(C)c(C)cc%10%11)[CH]8CC(N)=O)[C](C)(CC(N)=O)[CH]7CCC(N)=O)[C](C)(CC(N)=O)[CH]6CCC(N)=O" B12 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=[N]6[Co+2]89[N]5=C4C(=C1[NH]8C(=CC2=[N]9C(=C7C)C(C2CCC(=O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C)C)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O" B12 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=[N]6[Co+2]89[N]5=C4C(=C1[NH]8C(=CC2=[N]9C(=C7C)C(C2CCC(=O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C)C)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 B12 CO 6 octahedron octahedral OCT FindGeo 8IXT 1 B12 CO 6 octahedral octahedral OCT MetalCoord 8IXT 2 B12 CO 4 "square plane" "square planar" SPL FindGeo 3GAH 2 B12 CO 4 square-planar "square planar" SPL MetalCoord 3GAJ 3 B12 CO 5 "square pyramid" "square pyramidal" SPY FindGeo 3CI3 3 B12 CO 5 square-pyramid "square pyramidal" SQP MetalCoord 3CI3 # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1 1 B12 CO "@OCT{Co,N,N,N,N,N,S}" MetalCoord 8IXT 2 1 B12 CO "@OCT{Co,C,N,N,N,N,N}" MetalCoord 5NSA 3 1 B12 CO "@OCT{Co,N,N,N,N,N,N}" MetalCoord 8IXU 4 1 B12 CO "@OCT{Co,N,N,N,N,O,O}" MetalCoord 5UL4 5 1 B12 CO "@OCT{Co,N,N,N,N,N,O}" MetalCoord 8DYL 6 1 B12 CO "@OCT{Co,C,N,C,N,N,N}" MetalCoord 8J2Y 7 2 B12 CO "@SPL{Co,N,N,N,N}" MetalCoord 3GAJ 8 3 B12 CO "@SQP{Co,N,N,N,N,C}" MetalCoord 3CI3 9 3 B12 CO "@SQP{Co,N,N,N,N,N}" MetalCoord 3GAH 10 3 B12 CO "@SQP{Co,N,N,N,N,O}" MetalCoord 6WTE 11 3 B12 CO "@SQP{Co,N,N,N,N,Cl}" MetalCoord 6ZXU 12 3 B12 CO "@SQP{Co,N,N,N,N,Br}" MetalCoord 6ZXX 13 3 B12 CO "@SQP{Co,N,N,N,N,S}" MetalCoord 6X8Z # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession _pdbx_chem_comp_pcm.position 1 B12 HIS None "Metal coordination" "Any position" CO NE2 ? ? "Amino-acid side chain" 2 B12 SER None "Metal coordination" "Any position" CO OG ? ? "Amino-acid side chain" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B12 "Create component" 1999-07-08 RCSB B12 "Other modification" 2012-10-16 RCSB B12 "Other modification" 2026-07-17 RCSB B12 "Other modification" 2026-07-31 RCSB #