data_NWS # _chem_comp.id NWS _chem_comp.name Moco-AMP _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 Mo N10 O15 P2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2018-12-03 _chem_comp.pdbx_modified_date 2026-07-31 _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 868.496 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NWS _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 6Q33 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_comp_type "metal-containing ligand" _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_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 NWS C1 C1 C 0 1 N N R N N N 3.255 44.753 -28.672 4.446 0.747 0.096 C1 NWS 1 NWS C2 C2 C 0 1 N N N N N N 11.947 37.243 -35.411 -8.630 2.857 0.753 C2 NWS 2 NWS C3 C3 C 0 1 N N R N N N 3.605 45.150 -30.116 4.074 0.824 -1.388 C3 NWS 3 NWS C4 C4 C 0 1 N N S N N N 3.948 43.795 -30.744 3.411 -0.542 -1.623 C4 NWS 4 NWS C5 C5 C 0 1 N N N N N N 12.451 36.204 -33.173 -6.656 3.600 -0.425 C5 NWS 5 NWS C6 C6 C 0 1 N N R N N N 4.536 43.013 -29.564 2.707 -0.809 -0.285 C6 NWS 6 NWS C7 C7 C 0 1 N N N N N N 11.286 36.955 -32.612 -6.376 2.203 -0.651 C7 NWS 7 NWS C8 C8 C 0 1 N N N N N N 6.065 43.018 -29.546 2.526 -2.261 0.094 C8 NWS 8 NWS C9 C9 C 0 1 N N R N N N 9.392 37.045 -31.109 -4.968 0.414 -1.700 C9 NWS 9 NWS C10 C10 C 0 1 N N R N N N 8.975 38.414 -31.667 -5.752 -0.612 -0.822 C10 NWS 10 NWS C11 C11 C 0 1 N N N N N N 10.499 37.811 -33.525 -7.269 1.233 -0.159 C11 NWS 11 NWS C12 C12 C 0 1 Y N N N N N 2.929 47.923 -24.969 9.281 0.809 0.682 C12 NWS 12 NWS C13 C13 C 0 1 Y N N N N N 3.531 47.241 -26.023 7.999 0.235 0.602 C13 NWS 13 NWS C14 C14 C 0 1 Y N N N N N 4.850 46.418 -27.614 6.266 -0.994 0.554 C14 NWS 14 NWS C15 C15 C 0 1 Y N N N N N 2.808 46.265 -26.724 6.935 1.083 0.359 C15 NWS 15 NWS C16 C16 C 0 1 Y N N N N N 0.932 46.622 -25.276 8.253 2.847 0.284 C16 NWS 16 NWS C17 C17 C 0 1 N N N N N N 9.479 40.565 -28.659 -3.106 -1.405 1.680 C17 NWS 17 NWS C18 C18 C 0 1 N N R N N N 8.837 39.502 -29.572 -3.621 -1.418 0.239 C18 NWS 18 NWS C19 C19 C 0 1 N N N N N N 8.968 38.191 -28.860 -2.835 -0.548 -0.731 C19 NWS 19 NWS C20 C20 C 0 1 N N N N N N 9.094 36.955 -29.655 -3.452 0.227 -1.649 C20 NWS 20 NWS N1 N1 N 0 1 N N N N N N 10.890 37.955 -34.898 -8.377 1.561 0.549 N1 NWS 21 NWS N2 N2 N 0 1 N N N N N N 12.330 37.444 -36.805 -9.719 3.206 1.433 N2 NWS 22 NWS N3 N3 N 0 1 N N N N N N 12.741 36.351 -34.562 -7.818 3.856 0.293 N3 NWS 23 NWS N4 N4 N 0 1 N N N N N N 10.881 36.799 -31.228 -5.258 1.807 -1.358 N4 NWS 24 NWS N5 N5 N 0 1 N N N N N N 9.375 38.609 -33.095 -7.026 -0.096 -0.333 N5 NWS 25 NWS N6 N6 N 0 1 N N N N N N 3.681 48.942 -24.254 10.393 0.110 0.910 N6 NWS 26 NWS N7 N7 N 0 1 Y N N N N N 4.773 47.366 -26.614 7.563 -1.076 0.724 N7 NWS 27 NWS N8 N8 N 0 1 Y N N N N N 3.622 45.795 -27.733 5.816 0.284 0.330 N8 NWS 28 NWS N9 N9 N 0 1 Y N N N N N 1.511 45.932 -26.332 7.000 2.414 0.189 N9 NWS 29 NWS N10 N10 N 0 1 Y N N N N N 1.640 47.594 -24.577 9.373 2.151 0.513 N10 NWS 30 NWS O1 O1 O 0 1 N N N N N N 2.551 45.816 -30.785 3.227 1.935 -1.614 O1 NWS 31 NWS O2 O2 O 0 1 N N N N N N 2.802 43.117 -31.225 2.488 -0.496 -2.706 O2 NWS 32 NWS O3 O3 O 0 1 N N N N N N 13.128 35.431 -32.495 -5.965 4.535 -0.818 O3 NWS 33 NWS O4 O4 O 0 1 N N N N N N 4.041 43.611 -28.361 3.532 -0.160 0.706 O4 NWS 34 NWS O5 O5 O 0 1 N N N N N N 6.491 44.357 -29.528 1.584 -2.364 1.183 O5 NWS 35 NWS O6 O6 O 0 1 N N N N N N 8.805 43.971 -28.616 0.001 -3.441 2.810 O6 NWS 36 NWS O7 O7 O 0 1 N N N N N N 8.374 46.072 -29.512 1.997 -4.759 2.055 O7 NWS 37 NWS O8 O8 O 0 1 N N N N N N 8.336 44.237 -31.030 0.094 -4.260 0.483 O8 NWS 38 NWS O9 O9 O 0 1 N N N N N N 11.253 43.783 -29.229 -1.640 -2.412 4.403 O9 NWS 39 NWS O10 O10 O 0 1 N N N N N N 10.464 42.722 -27.233 -0.193 -0.986 2.912 O10 NWS 40 NWS O11 O11 O 0 1 N N N N N N 9.839 41.693 -29.402 -2.031 -2.347 1.849 O11 NWS 41 NWS O12 O12 O 0 1 N N N N N N 9.436 39.511 -30.879 -4.998 -1.003 0.340 O12 NWS 42 NWS O13 O13 O -1 1 N N N N N N 9.589 34.546 -25.983 -0.630 3.186 -2.121 O13 NWS 43 NWS O14 O14 O -2 1 N N N N N N 8.469 36.396 -24.913 0.507 1.960 -0.484 O14 NWS 44 NWS O15 O15 O -1 1 N N N N N N 6.516 35.159 -26.929 0.316 1.131 -2.663 O15 NWS 45 NWS P1 P1 P 0 1 N N N N N N 8.054 44.653 -29.679 0.992 -3.769 1.608 P1 NWS 46 NWS P2 P2 P 0 1 N N N N N N 10.132 43.061 -28.619 -1.025 -2.251 3.068 P2 NWS 47 NWS S1 S1 S -1 1 N N N N N N 8.314 38.118 -27.188 -1.155 -0.509 -0.742 S1 NWS 48 NWS S2 S2 S -1 1 N N N N N N 9.387 35.371 -28.885 -2.552 1.091 -2.767 S2 NWS 49 NWS MO1 MO1 MO ? 0 N N N N N N 8.182 35.705 -26.736 -0.761 1.648 -1.508 MO1 NWS 50 NWS H1 H1 H 0 1 N N N N N N 2.181 44.527 -28.603 4.329 1.666 0.516 H1 NWS 51 NWS H2 H2 H 0 1 N N N N N N 4.510 45.776 -30.103 4.896 0.901 -1.936 H2 NWS 52 NWS H3 H3 H 0 1 N N N N N N 4.708 43.923 -31.529 4.106 -1.229 -1.808 H3 NWS 53 NWS H4 H4 H 0 1 N N N N N N 4.191 41.971 -29.631 1.816 -0.381 -0.292 H4 NWS 54 NWS H6 H5 H 0 1 N N N N N N 6.430 42.497 -28.649 3.399 -2.643 0.368 H6 NWS 55 NWS H5 H6 H 0 1 N N N N N N 6.451 42.515 -30.445 2.191 -2.775 -0.687 H5 NWS 56 NWS H7 H7 H 0 1 N N N N N N 8.848 36.256 -31.649 -5.259 0.263 -2.636 H7 NWS 57 NWS H8 H8 H 0 1 N N N N N N 7.875 38.431 -31.644 -5.941 -1.418 -1.364 H8 NWS 58 NWS H9 H9 H 0 1 N N N N N N 5.726 46.199 -28.206 5.693 -1.741 0.582 H9 NWS 59 NWS H10 H10 H 0 1 N N N N N N -0.086 46.400 -24.992 8.371 3.779 0.174 H10 NWS 60 NWS H11 H11 H 0 1 N N N N N N 8.758 40.858 -27.882 -3.842 -1.630 2.291 H11 NWS 61 NWS H12 H12 H 0 1 N N N N N N 10.377 40.141 -28.185 -2.796 -0.500 1.901 H12 NWS 62 NWS H13 H13 H 0 1 N N N N N N 7.767 39.740 -29.664 -3.585 -2.352 -0.099 H13 NWS 63 NWS H16 H16 H 0 1 N N N N N N 11.825 38.093 -37.374 -10.262 2.589 1.742 H16 NWS 64 NWS H17 H17 H 0 1 N N N N N N 13.097 36.932 -37.191 -9.903 4.052 1.579 H17 NWS 65 NWS H18 H18 H 0 1 N N N N N N 13.499 35.837 -34.963 -8.034 4.693 0.457 H18 NWS 66 NWS H19 H19 H 0 1 N N N N N N 11.091 35.871 -30.921 -4.709 2.432 -1.613 H19 NWS 67 NWS H20 H20 H 0 1 N N N N N N 8.591 38.378 -33.672 -7.674 -0.667 -0.143 H20 NWS 68 NWS H21 H21 H 0 1 N N N N N N 3.124 49.306 -23.507 11.174 0.517 0.951 H21 NWS 69 NWS H22 H22 H 0 1 N N N N N N 4.517 48.539 -23.881 10.349 -0.763 1.019 H22 NWS 70 NWS H23 H23 H 0 1 N N N N N N 2.824 46.035 -31.668 3.106 2.048 -2.439 H23 NWS 71 NWS H24 H24 H 0 1 N N N N N N 3.061 42.285 -31.604 2.231 -1.270 -2.912 H24 NWS 72 NWS H25 H25 H 0 1 N N N N N N 8.671 44.975 -31.526 -0.275 -5.048 0.650 H25 NWS 73 NWS H26 H26 H 0 1 N N N N N N 11.334 43.043 -27.028 -0.639 -0.242 3.093 H26 NWS 74 NWS H15 H15 H 0 1 N N N N N N 5.995 35.858 -27.306 0.021 0.437 -3.086 H15 NWS 75 NWS H14 H14 H 0 1 N N N N N N 9.784 34.821 -25.095 -1.409 3.565 -2.115 H14 NWS 76 # 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 NWS C1 C3 SING N N 1 N N NWS C1 N8 SING N N 2 N N NWS C1 O4 SING N N 3 N N NWS C2 N1 DOUB N N 4 N N NWS C2 N2 SING N N 5 N N NWS C2 N3 SING N N 6 N N NWS C3 C4 SING N N 7 N N NWS C3 O1 SING N N 8 N N NWS C4 C6 SING N N 9 N N NWS C4 O2 SING N N 10 N N NWS C5 C7 SING N N 11 N N NWS C5 N3 SING N N 12 N N NWS C5 O3 DOUB N N 13 N N NWS C6 C8 SING N N 14 N N NWS C6 O4 SING N N 15 N N NWS C7 C11 DOUB N N 16 N N NWS C7 N4 SING N N 17 N N NWS C8 O5 SING N N 18 N N NWS C9 C10 SING N N 19 N N NWS C9 C20 SING N N 20 N N NWS C9 N4 SING N N 21 N N NWS C10 N5 SING N N 22 N N NWS C10 O12 SING N N 23 N N NWS C11 N1 SING N N 24 N N NWS C11 N5 SING N N 25 N N NWS C12 C13 DOUB Y N 26 N N NWS C12 N6 SING N N 27 N N NWS C12 N10 SING Y N 28 N N NWS C13 C15 SING Y N 29 N N NWS C13 N7 SING Y N 30 N N NWS C14 N7 DOUB Y N 31 N N NWS C14 N8 SING Y N 32 N N NWS C15 N8 SING Y N 33 N N NWS C15 N9 DOUB Y N 34 N N NWS C16 N9 SING Y N 35 N N NWS C16 N10 DOUB Y N 36 N N NWS C17 C18 SING N N 37 N N NWS C17 O11 SING N N 38 N N NWS C18 C19 SING N N 39 N N NWS C18 O12 SING N N 40 N N NWS C19 C20 DOUB N N 41 N N NWS C19 S1 SING N N 42 N N NWS C20 S2 SING N N 43 N N NWS O5 P1 SING N N 44 N N NWS O6 P1 SING N N 45 N N NWS O6 P2 SING N N 46 N N NWS O7 P1 DOUB N N 47 N N NWS O8 P1 SING N N 48 N N NWS O9 P2 DOUB N N 49 N N NWS O10 P2 SING N N 50 N N NWS O11 P2 SING N N 51 N N NWS O13 MO1 SING N N 52 Y N NWS O14 MO1 DOUB N N 53 Y N NWS O15 MO1 SING N N 54 Y N NWS S1 MO1 SING N N 55 Y N NWS C1 H1 SING N N 56 N N NWS C3 H2 SING N N 57 N N NWS C4 H3 SING N N 58 N N NWS C6 H4 SING N N 59 N N NWS C8 H6 SING N N 60 N N NWS C8 H5 SING N N 61 N N NWS C9 H7 SING N N 62 N N NWS C10 H8 SING N N 63 N N NWS C14 H9 SING N N 64 N N NWS C16 H10 SING N N 65 N N NWS C17 H11 SING N N 66 N N NWS C17 H12 SING N N 67 N N NWS C18 H13 SING N N 68 N N NWS N2 H16 SING N N 69 N N NWS N2 H17 SING N N 70 N N NWS N3 H18 SING N N 71 N N NWS N4 H19 SING N N 72 N N NWS N5 H20 SING N N 73 N N NWS N6 H21 SING N N 74 N N NWS N6 H22 SING N N 75 N N NWS O1 H23 SING N N 76 N N NWS O2 H24 SING N N 77 N N NWS O8 H25 SING N N 78 N N NWS O10 H26 SING N N 79 N N NWS MO1 S2 SING N N 80 Y N NWS O15 H15 SING N N 81 N N NWS O13 H14 SING N N 82 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 NWS InChI InChI 1.03 "InChI=1S/C20H26N10O12P2S2.Mo.2H2O.O/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15;;;;/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33);;2*1H2;/q;+4;;;/p-4/t5-,6-,7+,10-,11-,18-,19-;;;;/m1..../s1" NWS InChIKey InChI 1.03 JFCKNKBKLSSQDE-NKWKRPJXSA-J NWS SMILES_CANONICAL CACTVS 3.385 "NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C7=C3S[Mo](O)(O)(=O)S7)C(=O)N1" NWS SMILES CACTVS 3.385 "NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C7=C3S[Mo](O)(O)(=O)S7)C(=O)N1" NWS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4C5=C([C@H]6[C@@H](O4)NC7=C(N6)C(=O)NC(=N7)N)S[Mo](=O)(S5)(O)O)O)O)N" NWS SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C5=C(C6C(O4)NC7=C(N6)C(=O)NC(=N7)N)S[Mo](=O)(S5)(O)O)O)O)N" # _pdbx_chem_comp_identifier.comp_id NWS _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(1~{R},10~{R},16~{R})-5-azanyl-13,13-bis(oxidanyl)-7,13-bis(oxidanylidene)-17-oxa-12,14-dithia-2,4,6,9-tetraza-13$l^{6}-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methyl hydrogen phosphate" # _pdbx_chem_comp_atom_coordination.geometry_id 1 _pdbx_chem_comp_atom_coordination.comp_id NWS _pdbx_chem_comp_atom_coordination.atom_id MO1 _pdbx_chem_comp_atom_coordination.number 5 _pdbx_chem_comp_atom_coordination.geometry_calculated trigonal-bipyramid _pdbx_chem_comp_atom_coordination.geometry_generic "trigonal bipyramidal" _pdbx_chem_comp_atom_coordination.geometry_abbr TBP _pdbx_chem_comp_atom_coordination.provenance MetalCoord _pdbx_chem_comp_atom_coordination.representative_entry_id 6Q32 # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id NWS _pdbx_chem_comp_atom_coordination_sphere.atom_id MO1 _pdbx_chem_comp_atom_coordination_sphere.descriptor "@TBP{Mo,O,O,S,O,S}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 6Q32 # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NWS "Create component" 2018-12-03 EBI NWS "Other modification" 2018-12-11 EBI NWS "Initial release" 2021-02-17 RCSB NWS "Other modification" 2026-07-17 RCSB NWS "Other modification" 2026-07-31 RCSB #