Ligand |
||
 | ||
| Ligand Name: oxaloacetic acid | ||
| Canonical SMILES: OC(=O)CC(=O)C(O)=O | ||
| Standard InChI: InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9) | ||
| HET Code: OAA | PubChem: 970 | |
| DrugBank: - | ChEMBL: CHEMBL1794791 | |
| Molecular Formula: C4H4O5 | Mol. Weight: 132.00587 | logP: -0.8852 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 91.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | CYS 169 | A | 9.59 | 15.44 | Carboxylic Acid |  |
Binding Affinity |
||
- |