Ligand |
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| Ligand Name: serine borate | ||
| Canonical SMILES: N[C@@H](CO[B-](O)(O)O)C(O)=O | ||
| Standard InChI: InChI=1S/C3H9BNO6/c5-2(3(6)7)1-11-4(8,9)10/h2,8-10H,1,5H2,(H,6,7)/q-1/t2-/m0/s1 | ||
| HET Code: SEE | PubChem: 49867640 | |
| DrugBank: - | ChEMBL: CHEMBL1235897 | |
| Molecular Formula: C3H9BNO6- | Mol. Weight: 166.05284 | logP: -3.1726 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 133.24 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | THR 381 | B | 26.17 | - | Borate |  |
Binding Affinity |
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- |