Structure of PDB 4xg1 Chain D Binding Site BS01 |
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| Ligand ID | LLP |
| InChI | InChI=1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/b16-7+/t12-/m0/s1 |
| InChIKey | YQSOQJORMNSDJL-QFULYMJESA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NCCCC[CH](N)C(O)=O)c1O | | ACDLabs 12.01 | n1c(C)c(O)c(\C=N\CCCCC(N)C(=O)O)c(c1)COP(=O)(O)O | | OpenEye OEToolkits 1.7.6 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCCCC(C(=O)O)N)O | | CACTVS 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NCCCC[C@H](N)C(O)=O)c1O | | OpenEye OEToolkits 1.7.6 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCCCC(C(=O)O)N)O |
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| Formula | C14 H22 N3 O7 P |
| Name | (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid;
N'-PYRIDOXYL-LYSINE-5'-MONOPHOSPHATE |
| ChEMBL | |
| DrugBank | DB04083 |
| ZINC | ZINC000034150380
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| PDB chain | 4xg1 Chain C Residue 504
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| Catalytic site (original residue number in PDB) |
K61 H200 E274 |
| Catalytic site (residue number reindexed from 1) |
K59 H183 E255 |
| Enzyme Commision number |
4.1.1.20: diaminopimelate decarboxylase. |
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