data_PTE
# 
_chem_comp.id                                    PTE 
_chem_comp.name                                  "TUNGSTOPTERIN COFACTOR" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H29 Mg N10 O14 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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        1031.855 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PTE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1AOR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
PTE C1   C1   C  0 1 N N N 19.385 0.936  -25.911 -2.942 -1.134 -0.408 C1   PTE 1  
PTE C2   C2   C  0 1 N N R 20.398 0.457  -24.879 -4.207 -1.382 0.416  C2   PTE 2  
PTE C3   C3   C  0 1 N N N 19.958 0.491  -23.407 -5.318 -1.807 -0.500 C3   PTE 3  
PTE S3   S3   S  0 1 N N N 18.313 0.649  -22.976 -4.927 -2.899 -1.826 S3   PTE 4  
PTE C4   C4   C  0 1 N N N 20.840 0.813  -22.401 -6.591 -1.383 -0.361 C4   PTE 5  
PTE S4   S4   S  0 1 N N N 20.162 1.467  -20.908 -7.865 -1.911 -1.457 S4   PTE 6  
PTE W1   W1   W  0 1 N N N 17.887 1.297  -20.712 -9.775 -0.888 -0.402 W1   PTE 7  
PTE C5   C5   C  0 1 N N R 22.324 1.133  -22.732 -6.924 -0.445 0.774  C5   PTE 8  
PTE N6   N6   N  0 1 N N N 22.852 2.496  -22.518 -7.042 0.927  0.229  N6   PTE 9  
PTE C7   C7   C  0 1 Y N N 24.154 2.725  -22.762 -6.947 2.027  1.108  C7   PTE 10 
PTE C8   C8   C  0 1 Y N N 24.930 3.713  -22.086 -7.362 3.301  0.708  C8   PTE 11 
PTE O8   O8   O  0 1 N N N 24.385 4.634  -21.215 -7.821 3.487  -0.409 O8   PTE 12 
PTE N9   N9   N  0 1 Y N N 26.259 3.751  -22.221 -7.244 4.323  1.584  N9   PTE 13 
PTE C10  C10  C  0 1 Y N N 26.862 3.014  -23.186 -6.731 4.103  2.825  C10  PTE 14 
PTE N10  N10  N  0 1 N N N 28.168 3.146  -23.491 -6.617 5.155  3.698  N10  PTE 15 
PTE N11  N11  N  0 1 Y N N 26.142 2.147  -23.945 -6.340 2.906  3.209  N11  PTE 16 
PTE C12  C12  C  0 1 Y N N 24.826 1.912  -23.722 -6.434 1.855  2.386  C12  PTE 17 
PTE N13  N13  N  0 1 N N N 24.148 0.954  -24.402 -6.024 0.598  2.799  N13  PTE 18 
PTE C14  C14  C  0 1 N N R 22.736 0.621  -24.143 -5.780 -0.446 1.798  C14  PTE 19 
PTE O2   O2   O  0 1 N N N 21.681 0.988  -24.983 -4.553 -0.189 1.116  O2   PTE 20 
PTE C21  C21  C  0 1 N N N 18.982 5.855  -22.743 7.170  1.344  -0.912 C21  PTE 21 
PTE C22  C22  C  0 1 N N R 17.519 5.833  -22.288 8.466  1.772  -0.221 C22  PTE 22 
PTE C23  C23  C  0 1 N N N 17.168 4.454  -21.706 9.522  2.001  -1.266 C23  PTE 23 
PTE S23  S23  S  0 1 N N N 18.189 3.620  -20.559 9.086  2.832  -2.757 S23  PTE 24 
PTE C24  C24  C  0 1 N N N 16.111 3.721  -22.262 10.789 1.598  -1.102 C24  PTE 25 
PTE S24  S24  S  0 1 N N N 16.037 2.008  -21.983 11.972 1.904  -2.371 S24  PTE 26 
PTE C25  C25  C  0 1 N N R 15.286 4.232  -23.449 11.181 0.880  0.166  C25  PTE 27 
PTE N26  N26  N  0 1 N N N 15.654 3.865  -24.830 11.202 -0.569 -0.093 N26  PTE 28 
PTE C27  C27  C  0 1 Y N N 14.844 4.482  -25.713 11.152 -1.460 1.000  C27  PTE 29 
PTE C28  C28  C  0 1 Y N N 14.462 3.913  -26.959 11.493 -2.808 0.846  C28  PTE 30 
PTE O28  O28  O  0 1 N N N 14.929 2.704  -27.378 11.847 -3.243 -0.240 O28  PTE 31 
PTE N29  N29  N  0 1 Y N N 13.572 4.505  -27.768 11.427 -3.617 1.926  N29  PTE 32 
PTE C30  C30  C  0 1 Y N N 13.053 5.726  -27.464 11.025 -3.122 3.128  C30  PTE 33 
PTE N30  N30  N  0 1 N N N 12.126 6.363  -28.214 10.958 -3.964 4.210  N30  PTE 34 
PTE N31  N31  N  0 1 Y N N 13.417 6.335  -26.305 10.705 -1.855 3.280  N31  PTE 35 
PTE C32  C32  C  0 1 Y N N 14.255 5.762  -25.429 10.757 -1.003 2.249  C32  PTE 36 
PTE N33  N33  N  0 1 N N N 14.493 6.416  -24.285 10.424 0.331  2.415  N33  PTE 37 
PTE C34  C34  C  0 1 N N R 15.167 5.750  -23.170 10.120 1.151  1.239  C34  PTE 38 
PTE O22  O22  O  0 1 N N N 16.524 6.057  -23.235 8.853  0.762  0.711  O22  PTE 39 
PTE P1   P1   P  0 1 N N S 20.032 1.891  -28.159 -0.558 -0.608 -0.461 P1   PTE 40 
PTE O1P  O1P  O  0 1 N N N 20.874 3.179  -27.728 0.687  -0.162 0.457  O1P  PTE 41 
PTE O2P  O2P  O  0 1 N N N 20.970 1.486  -29.349 -0.189 -1.965 -1.244 O2P  PTE 42 
PTE O3P  O3P  O  0 1 N N N 18.669 2.253  -28.579 -0.856 0.461  -1.441 O3P  PTE 43 
PTE O4P  O4P  O  0 1 N N N 20.137 0.777  -27.089 -1.848 -0.858 0.469  O4P  PTE 44 
PTE P2   P2   P  0 1 N N S 20.374 7.281  -24.188 4.788  0.832  -0.743 P2   PTE 45 
PTE O5P  O5P  O  0 1 N N N 20.154 6.457  -25.512 3.584  0.618  0.304  O5P  PTE 46 
PTE O6P  O6P  O  0 1 N N N 20.603 8.800  -24.551 4.381  1.972  -1.804 O6P  PTE 47 
PTE O7P  O7P  O  0 1 N N N 21.638 6.760  -23.601 5.051  -0.437 -1.458 O7P  PTE 48 
PTE O8P  O8P  O  0 1 N N N 19.228 7.152  -23.267 6.115  1.286  0.049  O8P  PTE 49 
PTE MG1  MG1  MG 0 0 N N N 20.386 4.799  -26.617 2.114  0.104  -0.674 MG1  PTE 50 
PTE O1G  O1G  O  0 1 N N N 18.378 4.308  -26.245 1.695  1.419  -1.891 O1G  PTE 51 
PTE O2G  O2G  O  0 1 N N N 21.386 3.999  -24.937 2.488  -1.461 -1.567 O2G  PTE 52 
PTE H11  1H1  H  0 1 N N N 18.395 0.422  -25.894 -3.102 -0.282 -1.069 H11  PTE 53 
PTE H12  2H1  H  0 1 N N N 18.961 1.953  -25.739 -2.717 -2.018 -1.004 H12  PTE 54 
PTE H2   H2   H  0 1 N N N 20.442 -0.614 -25.185 -4.014 -2.177 1.137  H2   PTE 55 
PTE H3   H3   H  0 1 N N N 18.041 0.670  -22.066 -6.111 -2.926 -2.463 H3   PTE 56 
PTE H5   H5   H  0 1 N N N 22.819 0.556  -21.916 -7.858 -0.745 1.250  H5   PTE 57 
PTE H6   H6   H  0 1 N N N 22.636 2.788  -21.564 -7.182 1.066  -0.721 H6   PTE 58 
PTE H9   H9   H  0 1 N N N 26.808 4.337  -21.592 -7.526 5.215  1.328  H9   PTE 59 
PTE H101 1H10 H  0 0 N N N 28.621 2.591  -24.217 -6.901 6.043  3.428  H101 PTE 60 
PTE H102 2H10 H  0 0 N N N 28.699 3.018  -22.629 -6.253 5.012  4.586  H102 PTE 61 
PTE H13  H13  H  0 1 N N N 24.682 0.089  -24.321 -5.898 0.410  3.742  H13  PTE 62 
PTE H14  H14  H  0 1 N N N 22.818 -0.477 -24.317 -5.729 -1.418 2.288  H14  PTE 63 
PTE H211 1H21 H  0 0 N N N 19.697 5.562  -21.939 6.916  2.067  -1.687 H211 PTE 64 
PTE H212 2H21 H  0 0 N N N 19.232 5.037  -23.458 7.306  0.361  -1.362 H212 PTE 65 
PTE H22  H22  H  0 1 N N N 17.505 6.691  -21.576 8.291  2.704  0.318  H22  PTE 66 
PTE H23  H23  H  0 1 N N N 17.972 2.767  -20.199 10.243 2.720  -3.434 H23  PTE 67 
PTE H24  H24  H  0 1 N N N 15.320 1.511  -22.359 12.794 2.749  -1.725 H24  PTE 68 
PTE H25  H25  H  0 1 N N N 14.313 3.686  -23.474 12.159 1.218  0.506  H25  PTE 69 
PTE H26  H26  H  0 1 N N N 15.662 2.854  -24.964 11.251 -0.907 -1.001 H26  PTE 70 
PTE H29  H29  H  0 1 N N N 13.287 4.023  -28.620 11.660 -4.555 1.842  H29  PTE 71 
PTE H301 1H30 H  0 0 N N N 11.737 7.278  -27.986 10.677 -3.622 5.073  H301 PTE 72 
PTE H302 2H30 H  0 0 N N N 11.339 5.722  -28.324 11.188 -4.901 4.110  H302 PTE 73 
PTE H33  H33  H  0 1 N N N 13.608 6.792  -23.943 10.393 0.720  3.303  H33  PTE 74 
PTE H34  H34  H  0 1 N N N 14.614 6.035  -22.244 10.111 2.208  1.506  H34  PTE 75 
PTE HOP2 2HOP H  0 0 N N N 20.469 0.720  -29.605 -0.002 -2.634 -0.571 HOP2 PTE 76 
PTE HOP6 6HOP H  0 0 N N N 20.735 9.297  -23.752 4.219  2.780  -1.298 HOP6 PTE 77 
PTE HO11 1HO1 H  0 0 N N N 18.149 5.068  -25.724 ?      ?      ?      HO11 PTE 78 
PTE HO12 2HO1 H  0 0 N N N 17.858 4.220  -27.035 1.506  2.220  -1.382 HO12 PTE 79 
PTE HO21 1HO2 H  0 0 N N N 21.157 4.759  -24.416 ?      ?      ?      HO21 PTE 80 
PTE HO22 2HO2 H  0 0 N N N 21.067 3.162  -24.619 2.701  -2.122 -0.895 HO22 PTE 81 
# 
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 
PTE C1  C2   SING N N 1  
PTE C1  O4P  SING N N 2  
PTE C1  H11  SING N N 3  
PTE C1  H12  SING N N 4  
PTE C2  C3   SING N N 5  
PTE C2  O2   SING N N 6  
PTE C2  H2   SING N N 7  
PTE C3  S3   SING N N 8  
PTE C3  C4   DOUB N N 9  
PTE S3  H3   SING N N 10 
PTE C4  S4   SING N N 11 
PTE C4  C5   SING N N 12 
PTE S4  W1   SING N N 13 
PTE C5  N6   SING N N 14 
PTE C5  C14  SING N N 15 
PTE C5  H5   SING N N 16 
PTE N6  C7   SING N N 17 
PTE N6  H6   SING N N 18 
PTE C7  C8   SING Y N 19 
PTE C7  C12  DOUB Y N 20 
PTE C8  O8   DOUB N N 21 
PTE C8  N9   SING Y N 22 
PTE N9  C10  SING Y N 23 
PTE N9  H9   SING N N 24 
PTE C10 N10  SING N N 25 
PTE C10 N11  DOUB Y N 26 
PTE N10 H101 SING N N 27 
PTE N10 H102 SING N N 28 
PTE N11 C12  SING Y N 29 
PTE C12 N13  SING N N 30 
PTE N13 C14  SING N N 31 
PTE N13 H13  SING N N 32 
PTE C14 O2   SING N N 33 
PTE C14 H14  SING N N 34 
PTE C21 C22  SING N N 35 
PTE C21 O8P  SING N N 36 
PTE C21 H211 SING N N 37 
PTE C21 H212 SING N N 38 
PTE C22 C23  SING N N 39 
PTE C22 O22  SING N N 40 
PTE C22 H22  SING N N 41 
PTE C23 S23  SING N N 42 
PTE C23 C24  DOUB N N 43 
PTE S23 H23  SING N N 44 
PTE C24 S24  SING N N 45 
PTE C24 C25  SING N N 46 
PTE S24 H24  SING N N 47 
PTE C25 N26  SING N N 48 
PTE C25 C34  SING N N 49 
PTE C25 H25  SING N N 50 
PTE N26 C27  SING N N 51 
PTE N26 H26  SING N N 52 
PTE C27 C28  SING Y N 53 
PTE C27 C32  DOUB Y N 54 
PTE C28 O28  DOUB N N 55 
PTE C28 N29  SING Y N 56 
PTE N29 C30  SING Y N 57 
PTE N29 H29  SING N N 58 
PTE C30 N30  SING N N 59 
PTE C30 N31  DOUB Y N 60 
PTE N30 H301 SING N N 61 
PTE N30 H302 SING N N 62 
PTE N31 C32  SING Y N 63 
PTE C32 N33  SING N N 64 
PTE N33 C34  SING N N 65 
PTE N33 H33  SING N N 66 
PTE C34 O22  SING N N 67 
PTE C34 H34  SING N N 68 
PTE P1  O1P  SING N N 69 
PTE P1  O2P  SING N N 70 
PTE P1  O3P  DOUB N N 71 
PTE P1  O4P  SING N N 72 
PTE O1P MG1  SING N N 73 
PTE O2P HOP2 SING N N 74 
PTE P2  O5P  SING N N 75 
PTE P2  O6P  SING N N 76 
PTE P2  O7P  DOUB N N 77 
PTE P2  O8P  SING N N 78 
PTE O5P MG1  SING N N 79 
PTE O6P HOP6 SING N N 80 
PTE MG1 O1G  SING N N 81 
PTE MG1 O2G  SING N N 82 
PTE O1G HO11 SING N N 83 
PTE O1G HO12 SING N N 84 
PTE O2G HO21 SING N N 85 
PTE O2G HO22 SING N N 86 
# 
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 
PTE InChI            InChI                1.02b 
;InChI=1/2C10H14N5O6PS2.Mg.2H2O.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);;2*1H2;/q;;+2;;;+1/p-3/t2*2-,3+,9-;;;;/m11..../s1/fC10H13N5O6PS2.C10H12N5O6PS2.Mg.2H2O.W/h13,15,17H,11H2;24h,13,15,17H,11H2;;;;/q-1;-2;m;;;m/rC20H29MgN10O14P2S4W/c22-19-28-13-7(15(32)30-19)24-5-11(50)9(48)3(42-17(5)26-13)1-40-46(36,37)44-21(34,35)45-47(38,39)41-2-4-10(49)12(51-52)6-18(43-4)27-14-8(25-6)16(33)31-20(23)29-14/h3-6,17-18,24-25,48-50H,1-2,34-35H2,(H,36,37)(H,38,39)(H4,22,26,28,30,32)(H4,23,27,29,31,33)/t3-,4-,5+,6+,17-,18-/m1/s1/f/h26-27,30-31,36,38H,22-23H2
;
PTE InChIKey         InChI                1.02b PZGYSZZGRVZGLK-VFRDCKAPDP 
PTE SMILES_CANONICAL CACTVS               3.341 O|[Mg](|O)(O[P@](O)(=O)OC[C@H]1O[C@H]2Nc3nc(N)[nH]c(=O)c3N[C@H]2C(=C1S)S)O[P@](O)(=O)OC[C@H]4O[C@H]5Nc6nc(N)[nH]c(=O)c6N[C@H]5C(=C4S)S[W] 
PTE SMILES           CACTVS               3.341 O|[Mg](|O)(O[P](O)(=O)OC[CH]1O[CH]2Nc3nc(N)[nH]c(=O)c3N[CH]2C(=C1S)S)O[P](O)(=O)OC[CH]4O[CH]5Nc6nc(N)[nH]c(=O)c6N[CH]5C(=C4S)S[W] 
PTE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)O[P@](=O)(O)O[Mg]([OH2])([OH2])O[P@@](=O)(O)OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)S[W])S 
PTE SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)OP(=O)(O)O[Mg]([OH2])([OH2])OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)S[W])S 
# 
