Structure of PDB 7lgx Chain B Binding Site BS03 |
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| Ligand ID | 0JO |
| InChI | InChI=1S/C11H13N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,14H,2,5H2,1H3,(H,15,16)(H2,17,18,19)/b13-4+ |
| InChIKey | BHIGINKEEFZJGX-YIXHJXPBSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O)C | | CACTVS 3.370 | Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O)c1O | | OpenEye OEToolkits 1.7.6 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(=C)C(=O)O)O | | OpenEye OEToolkits 1.7.6 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(=C)C(=O)O)O |
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| Formula | C11 H13 N2 O7 P |
| Name | 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000098207815
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| PDB chain | 7lgx Chain B Residue 403
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| PDB | 7lgx The aminoacrylate form of mutant beta-K167T Salmonella typhimurium Tryptophan Synthase in complex with with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, benzimidazole (BZI) at the enzyme beta site and cesium ion at the metal coordination site at 1.80 Angstrom resolution. |
| Resolution | 1.8 Å |
Binding residue
(original residue number in PDB) | H86 K87 T110 A112 G113 Q114 H115 T190 G232 G234 S235 N236 G303 E350 S377 |
Binding residue
(residue number reindexed from 1) | H85 K86 T109 A111 G112 Q113 H114 T189 G231 G233 S234 N235 G302 E349 S376 |
| Annotation score | 1  |
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| Enzyme Commision number |
4.2.1.20: tryptophan synthase. |
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