Structure of PDB 7ly8 Chain A Binding Site BS01 |
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| Ligand ID | F6F |
| InChI | InChI=1S/C10H11F3NO6P/c11-10(12,13)20-8-3-1-7(2-4-8)9(15)14-5-6-19-21(16,17)18/h1-4H,5-6H2,(H,14,15)(H2,16,17,18) |
| InChIKey | YAHFSBJEYPSDPU-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | FC(F)(F)Oc1ccc(cc1)C(=O)NCCOP(=O)(O)O | | CACTVS 3.341 | O[P](O)(=O)OCCNC(=O)c1ccc(OC(F)(F)F)cc1 | | OpenEye OEToolkits 1.5.0 | c1cc(ccc1C(=O)NCCOP(=O)(O)O)OC(F)(F)F |
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| Formula | C10 H11 F3 N O6 P |
| Name | 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE;
N-(4'-TRIFLUOROMETHOXYBENZOYL)-2-AMINO-1-ETHYLPHOSPHATE, F6 |
| ChEMBL | |
| DrugBank | DB07745 |
| ZINC | ZINC000016051902
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| PDB chain | 7ly8 Chain A Residue 301
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| PDB | 7ly8 The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with two molecules of N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the enzyme alpha-site, a single F6F molecule at the enzyme beta-site, and sodium ion at the metal coordination site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring. |
| Resolution | 1.55 Å |
Binding residue
(original residue number in PDB) | F22 E49 A59 D60 A129 Y175 F212 G213 G234 S235 |
Binding residue
(residue number reindexed from 1) | F22 E49 A59 D60 A129 Y175 F197 G198 G219 S220 |
| Annotation score | 1  |
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| Enzyme Commision number |
4.2.1.20: tryptophan synthase. |
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