Structure of PDB 7kbn Chain B Binding Site BS01 |
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| Ligand ID | 1D0 |
| InChI | InChI=1S/C17H20N3O8P/c1-10-16(22)12(11(6-18-10)9-28-29(25,26)27)7-19-14(17(23)24)8-20-13-4-2-3-5-15(13)21/h2-6,20-22H,7-9H2,1H3,(H,23,24)(H2,25,26,27)/b19-14+ |
| InChIKey | MKNJFLJOSVXALN-XMHGGMMESA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.370 | Cc1ncc(CO[P](O)(O)=O)c(CN=C(CNc2ccccc2O)C(O)=O)c1O | | ACDLabs 12.01 | O=C(O)/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CNc2ccccc2O | | OpenEye OEToolkits 1.7.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CNc2ccccc2O)C(=O)O)O | | OpenEye OEToolkits 1.7.6 | Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CNc2ccccc2O)/C(=O)O)O |
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| Formula | C17 H20 N3 O8 P |
| Name | (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000098207946
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| PDB chain | 7kbn Chain B Residue 401
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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) | H86 K87 E109 T110 G111 A114 H115 L166 T190 G232 G233 G234 S235 N236 G303 E350 S377 G378 |
Binding residue
(residue number reindexed from 1) | H85 K86 E108 T109 G110 A113 H114 L165 T189 G231 G232 G233 S234 N235 G302 E349 S376 G377 |
| Annotation score | 1  |
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| Enzyme Commision number |
4.2.1.20: tryptophan synthase. |
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