Structure of PDB 7jmq Chain B Binding Site BS01 |
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| Ligand ID | KOU |
| InChI | InChI=1S/C11H15N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-3,9,14-15H,4-5H2,1H3,(H,16,17)(H2,18,19,20)/b13-3+/t9-/m0/s1 |
| InChIKey | ZTQZHYMXYBDMIL-BIMOUXMDSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.370 | Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CO)C(O)=O)c1O | | OpenEye OEToolkits 1.7.0 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(CO)C(=O)O)O | | OpenEye OEToolkits 1.7.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CO)C(=O)O)O | | CACTVS 3.370 | Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CO)C(O)=O)c1O | | ACDLabs 12.01 | O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CO |
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| Formula | C11 H15 N2 O8 P |
| Name | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000058650511
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| PDB chain | 7jmq Chain B Residue 406
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| PDB | 7jmq The external aldimine form of mutant beta-S377A Salmonella thypi tryptophan synthase in open conformation showing dual side chain conformations for the residue beta-Q114, sodium ion at the metal coordination site, and F9 inhibitor at the alpha-site. 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 | 1.6 Å |
Binding residue
(original residue number in PDB) | H86 K87 T110 G111 A112 Q114 H115 T190 G232 G234 S235 N236 G303 D305 E350 |
Binding residue
(residue number reindexed from 1) | H85 K86 T109 G110 A111 Q113 H114 T189 G231 G233 S234 N235 G302 D304 E349 |
| Annotation score | 1  |
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| Enzyme Commision number |
4.2.1.20: tryptophan synthase. |
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