Ligand |
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| Ligand Name: 5-diazo-4-oxo-L-norvaline | ||
| Canonical SMILES: N[C@@H](CC(=O)C(=O)C=[N+]=[N-])C(O)=O | ||
| Standard InChI: InChI=1S/C6H7N3O4/c7-3(6(12)13)1-4(10)5(11)2-9-8/h2-3H,1,7H2,(H,12,13)/t3-/m0/s1 | ||
| HET Code: CAB | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C6H7N3O4 | Mol. Weight: 185.04366 | logP: -1.7728 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 133.86 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | TYR 1034 | A | 38.17 | 17.9 | Ketone |  |
| Hemi(thio)acetalization | THR 1020 | A | 9.38 | - | Ketone | |
Binding Affinity |
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