Structure of PDB 7kbn Chain A Binding Site BS01 |
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| Ligand ID | F9F |
| InChI | InChI=1S/C9H11F3NO7PS/c10-9(11,12)20-7-1-3-8(4-2-7)22(17,18)13-5-6-19-21(14,15)16/h1-4,13H,5-6H2,(H2,14,15,16) |
| InChIKey | JDDKDMFCTOZVCJ-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | O[P](O)(=O)OCCN[S](=O)(=O)c1ccc(OC(F)(F)F)cc1 | | ACDLabs 10.04 | FC(F)(F)Oc1ccc(cc1)S(=O)(=O)NCCOP(=O)(O)O | | OpenEye OEToolkits 1.5.0 | c1cc(ccc1OC(F)(F)F)S(=O)(=O)NCCOP(=O)(O)O |
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| Formula | C9 H11 F3 N O7 P S |
| Name | 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE;
N-(4'-TRIFLUOROMETHOXYBENZENESULFONYL)-2-AMINO-1-ETHYLPHOSPHATE, F9 |
| ChEMBL | |
| DrugBank | DB07748 |
| ZINC | ZINC000016051904
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| PDB chain | 7kbn Chain A Residue 403
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| PDB | 7kbn 1.60 Angstrom resolution crystal structure of the beta-Q114A mutant of Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site, and 2-aminophenol quinonoid at the enzyme beta site. |
| Resolution | 1.6 Å |
Binding residue
(original residue number in PDB) | F22 L100 A129 I153 Y175 T183 G184 F212 G213 G234 S235 |
Binding residue
(residue number reindexed from 1) | F22 L100 A129 I153 Y175 T183 G184 F212 G213 G234 S235 |
| Annotation score | 1  |
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| Enzyme Commision number |
4.2.1.20: tryptophan synthase. |
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