Structure of PDB 1kfe Chain B Binding Site BS01 |
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| Ligand ID | PLS |
| InChI | InChI=1S/C11H17N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2,9,13-15H,3-5H2,1H3,(H,16,17)(H2,18,19,20)/t9-/m0/s1 |
| InChIKey | ODVKKQWXKRZJLG-VIFPVBQESA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CO)C(=O)O)O | | OpenEye OEToolkits 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CO)C(=O)O)O | | ACDLabs 10.04 | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CO | | CACTVS 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CO)C(O)=O)c1O | | CACTVS 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CO)C(O)=O)c1O |
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| Formula | C11 H17 N2 O8 P |
| Name | [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-SERINE;
PYRIDOXYL-SERINE-5-MONOPHOSPHATE |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000002047254
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| PDB chain | 1kfe Chain B Residue 550
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| Catalytic site (original residue number in PDB) |
K87 E109 S377 |
| Catalytic site (residue number reindexed from 1) |
K86 E108 S376 |
| Enzyme Commision number |
4.2.1.20: tryptophan synthase. |
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