Structure of PDB 7m3s Chain B Binding Site BS02 |
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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 | 7m3s Chain B Residue 404
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| PDB | 7m3s The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the alpha-and beta-site, sodium ion at the metal coordination site, and another F6F molecule at the enzyme beta-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) | K87 E109 T110 G111 A112 Q114 H115 C170 Y186 L188 T190 F280 F306 |
Binding residue
(residue number reindexed from 1) | K86 E108 T109 G110 A111 Q113 H114 C169 Y185 L187 T189 F279 F305 |
| Annotation score | 1  |
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| Enzyme Commision number |
4.2.1.20: tryptophan synthase. |
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