Ligand |
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| Ligand Name: (3Z)‐3‐(2‐aminoacetyl)‐4‐(aminomethyl)hept‐3‐enedioic acid | ||
| Canonical SMILES: NCC(=O)C(\CC(O)=O)=C(/CN)CCC(O)=O | ||
| Standard InChI: InChI=1S/C10H16N2O5/c11-4-6(1-2-9(14)15)7(3-10(16)17)8(13)5-12/h1-5,11-12H2,(H,14,15)(H,16,17)/b7-6- | ||
| HET Code: PB1 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H16N2O5 | Mol. Weight: 244.10593 | logP: -0.891 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 8 | TPSA: 143.71 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | LYS 252 | A | 12.45 | 4.01 | Vinyl Carbonyl |  |
| Composite Reaction | LYS 199 | A | 72.78 | 7.08 | Vinyl Carbonyl | |
Binding Affinity |
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