data_A1IJH
# 
_chem_comp.id                                    A1IJH 
_chem_comp.name                                  "Tungstopterin cofactor" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 Mg N10 O12 P2 S4 W" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-31 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        992.801 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJH 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        9G7J 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IJH C1   C1  C  0 1 N N N N N N 21.141 29.255 22.680 -3.058 0.245  2.883  C1   A1IJH 1  
A1IJH C2   C2  C  0 1 N N R N N N 21.024 27.746 22.482 -3.768 -1.058 2.536  C2   A1IJH 2  
A1IJH C3   C3  C  0 1 N N N N N N 19.882 27.190 23.286 -2.944 -1.864 1.515  C3   A1IJH 3  
A1IJH S3   S1  S  0 1 N N N N N N 18.475 28.108 23.444 -1.395 -2.517 2.050  S3   A1IJH 4  
A1IJH C4   C4  C  0 1 N N N N N N 19.947 25.998 23.876 -3.360 -2.089 0.305  C4   A1IJH 5  
A1IJH S4   S2  S  0 1 N N N N N N 18.598 25.369 24.631 -2.362 -2.980 -0.841 S4   A1IJH 6  
A1IJH C5   C5  C  0 1 N N R N N N 21.214 25.203 23.880 -4.728 -1.589 -0.196 C5   A1IJH 7  
A1IJH N6   N1  N  0 1 N N N N N N 21.888 25.271 25.158 -4.559 -1.125 -1.566 N6   A1IJH 8  
A1IJH C7   C6  C  0 1 N N N N N N 23.086 24.679 25.216 -4.336 0.231  -1.858 C7   A1IJH 9  
A1IJH C8   C7  C  0 1 N N N N N N 23.633 24.068 26.442 -3.958 0.637  -3.143 C8   A1IJH 10 
A1IJH O8   O1  O  0 1 N N N N N N 22.987 24.096 27.504 -3.826 -0.180 -4.041 O8   A1IJH 11 
A1IJH N9   N2  N  0 1 N N N N N N 24.840 23.497 26.375 -3.743 1.951  -3.368 N9   A1IJH 12 
A1IJH C10  C8  C  0 1 N N N N N N 25.550 23.463 25.234 -3.898 2.848  -2.358 C10  A1IJH 13 
A1IJH N10  N3  N  0 1 N N N N N N 26.764 22.867 25.236 -3.659 4.177  -2.602 N10  A1IJH 14 
A1IJH N11  N4  N  0 1 N N N N N N 25.104 23.998 24.075 -4.270 2.476  -1.153 N11  A1IJH 15 
A1IJH C12  C9  C  0 1 N N N N N N 23.907 24.606 24.000 -4.511 1.190  -0.869 C12  A1IJH 16 
A1IJH N13  N5  N  0 1 N N N N N N 23.454 25.142 22.852 -4.937 0.812  0.385  N13  A1IJH 17 
A1IJH C14  C10 C  0 1 N N R N N N 22.128 25.722 22.776 -5.311 -0.548 0.720  C14  A1IJH 18 
A1IJH O2   O2  O  0 1 N N N N N N 22.228 27.132 22.909 -5.074 -0.855 2.077  O2   A1IJH 19 
A1IJH C21  C11 C  0 1 N N N N N N 20.098 29.180 28.098 2.053  1.577  -2.504 C21  A1IJH 20 
A1IJH C22  C12 C  0 1 N N R N N N 18.727 29.840 28.199 2.734  0.206  -2.380 C22  A1IJH 21 
A1IJH C23  C13 C  0 1 N N N N N N 17.836 29.272 27.130 2.053  -0.581 -1.244 C23  A1IJH 22 
A1IJH S23  S3  S  0 1 N N N N N N 17.669 27.595 27.034 0.296  -0.735 -1.281 S23  A1IJH 23 
A1IJH C24  C14 C  0 1 N N N N N N 17.166 30.047 26.282 2.737  -1.147 -0.285 C24  A1IJH 24 
A1IJH S24  S4  S  0 1 N N N N N N 16.155 29.324 25.136 1.871  -1.879 1.066  S24  A1IJH 25 
A1IJH C25  C15 C  0 1 N N R N N N 17.253 31.541 26.362 4.270  -1.163 -0.277 C25  A1IJH 26 
A1IJH N26  N6  N  0 1 N N N N N N 18.220 32.174 25.482 4.774  -0.290 0.774  N26  A1IJH 27 
A1IJH C27  C16 C  0 1 N N N N N N 18.239 33.513 25.603 6.051  0.297  0.660  C27  A1IJH 28 
A1IJH C28  C17 C  0 1 N N N N N N 18.485 34.447 24.485 6.593  1.046  1.710  C28  A1IJH 29 
A1IJH O28  O3  O  0 1 N N N N N N 18.719 34.020 23.341 5.963  1.221  2.742  O28  A1IJH 30 
A1IJH N29  N7  N  0 1 N N N N N N 18.454 35.761 24.743 7.827  1.572  1.557  N29  A1IJH 31 
A1IJH C30  C18 C  0 1 N N N N N N 18.199 36.247 25.971 8.531  1.350  0.413  C30  A1IJH 32 
A1IJH N30  N8  N  0 1 N N N N N N 18.181 37.587 26.159 9.797  1.865  0.295  N30  A1IJH 33 
A1IJH N31  N9  N  0 1 N N N N N N 17.960 35.449 27.036 8.025  0.652  -0.581 N31  A1IJH 34 
A1IJH C32  C19 C  0 1 N N N N N N 17.960 34.109 26.921 6.789  0.142  -0.503 C32  A1IJH 35 
A1IJH N33  N10 N  0 1 N N N N N N 17.722 33.312 27.980 6.231  -0.491 -1.597 N33  A1IJH 36 
A1IJH C34  C20 C  0 1 N N R N N N 17.623 31.877 27.795 4.797  -0.767 -1.643 C34  A1IJH 37 
A1IJH O22  O4  O  0 1 N N N N N N 18.870 31.249 28.054 4.101  0.406  -2.064 O22  A1IJH 38 
A1IJH P1   P1  P  0 1 N N N N N N 23.111 30.927 22.172 -3.355 2.802  2.179  P1   A1IJH 39 
A1IJH O1P  O5  O  0 1 N N N N N N 23.847 30.442 23.507 -2.987 3.651  0.863  O1P  A1IJH 40 
A1IJH O2P  O6  O  0 1 N N N N N N 24.141 31.063 21.087 -4.744 3.107  2.588  O2P  A1IJH 41 
A1IJH O3P  O7  O  0 1 N N N N N N 22.377 32.211 22.451 -2.347 3.196  3.370  O3P  A1IJH 42 
A1IJH O4P  O8  O  0 1 N N N N N N 22.064 29.789 21.736 -3.224 1.227  1.865  O4P  A1IJH 43 
A1IJH P2   P2  P  0 1 N N N N N N 22.536 29.857 28.730 1.093  2.622  -0.228 P2   A1IJH 44 
A1IJH O5P  O9  O  0 1 N N N N N N 22.700 30.834 27.469 -0.245 2.438  0.650  O5P  A1IJH 45 
A1IJH O6P  O10 O  0 1 N N N N N N 23.239 30.443 29.924 2.369  2.189  0.654  O6P  A1IJH 46 
A1IJH O7P  O11 O  0 1 N N N N N N 23.074 28.494 28.371 1.232  4.039  -0.632 O7P  A1IJH 47 
A1IJH O8P  O12 O  0 1 N N N N N N 20.974 29.743 29.066 1.009  1.697  -1.540 O8P  A1IJH 48 
A1IJH MG   MG1 MG 0 0 N N N N N N 23.339 30.608 25.485 -1.797 2.814  -0.264 MG   A1IJH 49 
A1IJH W    W1  W  0 1 N N N N N N 16.771 26.895 24.908 -0.129 -2.720 0.015  W    A1IJH 50 
A1IJH H12  H1  H  0 1 N N N N N N 21.497 29.464 23.699 -3.464 0.632  3.818  H12  A1IJH 51 
A1IJH H11  H2  H  0 1 N N N N N N 20.156 29.721 22.533 -1.994 0.046  3.013  H11  A1IJH 52 
A1IJH H2   H3  H  0 1 N N N N N N 20.848 27.541 21.416 -3.818 -1.662 3.463  H2   A1IJH 53 
A1IJH H5   H4  H  0 1 N N N N N N 20.969 24.154 23.657 -5.407 -2.445 -0.214 H5   A1IJH 54 
A1IJH H6   H5  H  0 1 N N N N N N 22.011 26.236 25.389 -4.601 -1.766 -2.293 H6   A1IJH 55 
A1IJH H9   H6  H  0 1 N N N N N N 25.226 23.082 27.199 -3.477 2.254  -4.250 H9   A1IJH 56 
A1IJH H102 H7  H  0 0 N N N N N N 27.305 22.831 24.396 -3.384 4.466  -3.487 H102 A1IJH 57 
A1IJH H101 H8  H  0 0 N N N N N N 27.121 22.462 26.078 -3.766 4.828  -1.891 H101 A1IJH 58 
A1IJH H13  H9  H  0 1 N N N N N N 23.487 24.416 22.166 -4.989 1.489  1.078  H13  A1IJH 59 
A1IJH H14  H10 H  0 1 N N N N N N 21.676 25.471 21.805 -6.406 -0.601 0.578  H14  A1IJH 60 
A1IJH H211 H11 H  0 0 N N N N N N 19.998 28.100 28.280 2.790  2.363  -2.341 H211 A1IJH 61 
A1IJH H212 H12 H  0 0 N N N N N N 20.510 29.346 27.092 1.631  1.681  -3.504 H212 A1IJH 62 
A1IJH H22  H13 H  0 1 N N N N N N 18.296 29.605 29.183 2.634  -0.335 -3.317 H22  A1IJH 63 
A1IJH H25  H14 H  0 1 N N N N N N 16.256 31.958 26.158 4.601  -2.179 -0.069 H25  A1IJH 64 
A1IJH H26  H15 H  0 1 N N N N N N 17.991 31.942 24.537 4.229  -0.112 1.556  H26  A1IJH 65 
A1IJH H29  H16 H  0 1 N N N N N N 18.627 36.403 23.996 8.214  2.111  2.264  H29  A1IJH 66 
A1IJH H301 H17 H  0 0 N N N N N N 17.994 37.962 27.067 10.181 2.381  1.021  H301 A1IJH 67 
A1IJH H302 H18 H  0 0 N N N N N N 18.354 38.202 25.390 10.309 1.713  -0.515 H302 A1IJH 68 
A1IJH H33  H19 H  0 1 N N N N N N 18.463 33.469 28.633 6.795  -0.753 -2.341 H33  A1IJH 69 
A1IJH H34  H20 H  0 1 N N N N N N 16.850 31.471 28.464 4.611  -1.573 -2.344 H34  A1IJH 70 
A1IJH H1   H21 H  0 1 N N N N N N 22.704 32.894 21.878 -2.375 4.131  3.616  H1   A1IJH 71 
A1IJH H3   H22 H  0 1 N N N N N N 23.900 29.835 30.233 2.482  2.706  1.463  H3   A1IJH 72 
# 
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 
A1IJH O2P P1   DOUB N N 1  
A1IJH O4P P1   SING N N 2  
A1IJH O4P C1   SING N N 3  
A1IJH P1  O3P  SING N N 4  
A1IJH P1  O1P  SING N N 5  
A1IJH C2  C1   SING N N 6  
A1IJH C2  O2   SING N N 7  
A1IJH C2  C3   SING N N 8  
A1IJH C14 N13  SING N N 9  
A1IJH C14 O2   SING N N 10 
A1IJH C14 C5   SING N N 11 
A1IJH N13 C12  SING N N 12 
A1IJH C3  S3   SING N N 13 
A1IJH C3  C4   DOUB N N 14 
A1IJH O28 C28  DOUB N N 15 
A1IJH S3  W    SING N N 16 
A1IJH O1P MG   SING N N 17 
A1IJH C4  C5   SING N N 18 
A1IJH C4  S4   SING N N 19 
A1IJH C5  N6   SING N N 20 
A1IJH C12 N11  SING N N 21 
A1IJH C12 C7   DOUB N N 22 
A1IJH N11 C10  DOUB N N 23 
A1IJH C28 N29  SING N N 24 
A1IJH C28 C27  SING N N 25 
A1IJH S4  W    SING N N 26 
A1IJH N29 C30  SING N N 27 
A1IJH W   S24  SING N N 28 
A1IJH W   S23  SING N N 29 
A1IJH S24 C24  SING N N 30 
A1IJH N6  C7   SING N N 31 
A1IJH C7  C8   SING N N 32 
A1IJH C10 N10  SING N N 33 
A1IJH C10 N9   SING N N 34 
A1IJH N26 C27  SING N N 35 
A1IJH N26 C25  SING N N 36 
A1IJH MG  O5P  SING N N 37 
A1IJH C27 C32  DOUB N N 38 
A1IJH C30 N30  SING N N 39 
A1IJH C30 N31  DOUB N N 40 
A1IJH C24 C25  SING N N 41 
A1IJH C24 C23  DOUB N N 42 
A1IJH C25 C34  SING N N 43 
A1IJH N9  C8   SING N N 44 
A1IJH C8  O8   DOUB N N 45 
A1IJH C32 N31  SING N N 46 
A1IJH C32 N33  SING N N 47 
A1IJH S23 C23  SING N N 48 
A1IJH C23 C22  SING N N 49 
A1IJH O5P P2   SING N N 50 
A1IJH C34 N33  SING N N 51 
A1IJH C34 O22  SING N N 52 
A1IJH O22 C22  SING N N 53 
A1IJH C21 C22  SING N N 54 
A1IJH C21 O8P  SING N N 55 
A1IJH O7P P2   DOUB N N 56 
A1IJH P2  O8P  SING N N 57 
A1IJH P2  O6P  SING N N 58 
A1IJH C1  H12  SING N N 59 
A1IJH C1  H11  SING N N 60 
A1IJH C2  H2   SING N N 61 
A1IJH C5  H5   SING N N 62 
A1IJH N6  H6   SING N N 63 
A1IJH N9  H9   SING N N 64 
A1IJH N10 H102 SING N N 65 
A1IJH N10 H101 SING N N 66 
A1IJH N13 H13  SING N N 67 
A1IJH C14 H14  SING N N 68 
A1IJH C21 H211 SING N N 69 
A1IJH C21 H212 SING N N 70 
A1IJH C22 H22  SING N N 71 
A1IJH C25 H25  SING N N 72 
A1IJH N26 H26  SING N N 73 
A1IJH N29 H29  SING N N 74 
A1IJH N30 H301 SING N N 75 
A1IJH N30 H302 SING N N 76 
A1IJH N33 H33  SING N N 77 
A1IJH C34 H34  SING N N 78 
A1IJH O3P H1   SING N N 79 
A1IJH O6P H3   SING N N 80 
# 
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 
A1IJH InChI            InChI                1.06  "InChI=1S/2C10H14N5O6PS2.Mg.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;;+2;+4/p-6/t2*2-,3+,9-;;/m11../s1" 
A1IJH InChIKey         InChI                1.06  TXTOFHXWJBZWPO-BURDSJQCSA-H                                                                                                                                                                             
A1IJH SMILES_CANONICAL CACTVS               3.385 "NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@@H]4CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[C@H]5O[C@H]6NC7=C(N[C@H]6C8=C5S[W]9(SC4=C3S9)S8)C(=O)NC(=N7)N)C(=O)N1"                                                               
A1IJH SMILES           CACTVS               3.385 "NC1=NC2=C(N[CH]3[CH](N2)O[CH]4CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[CH]5O[CH]6NC7=C(N[CH]6C8=C5S[W]9(SC4=C3S9)S8)C(=O)NC(=N7)N)C(=O)N1"                                                                       
A1IJH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H]2C3=C([C@H]4[C@@H](O2)NC5=C(N4)C(=O)NC(=N5)N)S[W]6(S3)SC7=C(S6)[C@H]8[C@H](NC9=C(N8)C(=O)NC(=N9)N)O[C@@H]7COP(=O)(O[Mg]OP(=O)(O1)O)O"                                                          
A1IJH SMILES           "OpenEye OEToolkits" 2.0.7 "C1C2C3=C(C4C(O2)NC5=C(N4)C(=O)NC(=N5)N)S[W]6(S3)SC7=C(S6)C8C(NC9=C(N8)C(=O)NC(=N9)N)OC7COP(=O)(O[Mg]OP(=O)(O1)O)O"                                                                                     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IJH "Create component" 2024-07-31 PDBE 
A1IJH "Initial release"  2025-05-28 RCSB 
# 
