Structure of PDB 5b3a Chain A Binding Site BS01 |
|
|
|
| Ligand ID | 0JO |
| InChI | InChI=1S/C11H13N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,14H,2,5H2,1H3,(H,15,16)(H2,17,18,19)/b13-4+ |
| InChIKey | BHIGINKEEFZJGX-YIXHJXPBSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 12.01 | O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O)C | | CACTVS 3.370 | Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O)c1O | | OpenEye OEToolkits 1.7.6 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(=C)C(=O)O)O | | OpenEye OEToolkits 1.7.6 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(=C)C(=O)O)O |
|
| Formula | C11 H13 N2 O7 P |
| Name | 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000098207815
|
| PDB chain | 5b3a Chain A Residue 402
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
| Catalytic site (original residue number in PDB) |
K127 S341 |
| Catalytic site (residue number reindexed from 1) |
K126 S340 |
| Enzyme Commision number |
2.5.1.47: cysteine synthase.
2.5.1.65: O-phosphoserine sulfhydrylase.
4.2.1.22: cystathionine beta-synthase. |
|
|
|
|
|
