Structure of PDB 2bfc Chain A Binding Site BS02 |
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| Ligand ID | TZD |
| InChI | InChI=1S/C12H18N4O8P2S/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)27-12(17)16(7)6-9-5-14-8(2)15-11(9)13/h5H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20) |
| InChIKey | ZGJUYGIRPQSCFA-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=C1SC(=C(N1Cc2c(nc(nc2)C)N)C)CCOP(=O)(O)OP(=O)(O)O | | CACTVS 3.341 | Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC2=O)C)c(N)n1 | | OpenEye OEToolkits 1.5.0 | Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=O)(O)O)C | | CACTVS 3.341 | Cc1ncc(CN2C(=C(CCO[P@](O)(=O)O[P](O)(O)=O)SC2=O)C)c(N)n1 | | OpenEye OEToolkits 1.5.0 | Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCOP(=O)(O)OP(=O)(O)O)C |
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| Formula | C12 H18 N4 O8 P2 S |
| Name | 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE;
THIAMIN THIAZOLONE DIPHOSPHATE |
| ChEMBL | CHEMBL403021 |
| DrugBank | |
| ZINC | ZINC000013540298
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| PDB chain | 2bfc Chain A Residue 601
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| Catalytic site (original residue number in PDB) |
E76 S162 R287 |
| Catalytic site (residue number reindexed from 1) |
E71 S157 R282 |
| Enzyme Commision number |
1.2.4.4: 3-methyl-2-oxobutanoate dehydrogenase (2-methylpropanoyl-transferring). |
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