PDB Entry (4e6w) |
||
| ||
PDB ID: 4e6w | Resolution: 2.19 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: - | |
Protein |
|
Protein Name: Beta-lactamase | |
Uniprot ID/ACC: A0A0H2V8D3 (A0A0H2V8D3_ECOL6) | Organism: Escherichia coli O6:H1 (strain CFT073 / ATCC 700928 / UPEC) |
Gene Symbol: c2452 | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
||
Ligand Name: M-AMINOPHENYLBORONIC ACID | ||
Canonical SMILES: OB(O)c1cccc(c1)N | ||
Standard InChI: InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2 | ||
HET Code: APB | PubChem: 92269 | |
DrugBank: DB01896 | ChEMBL: CHEMBL20852 | |
Molecular Formula: C6H8BNO2 | Mol. Weight: 137.0648 | logP: -1.0514 |
HBD: 3 | HBA: 3 | |
#Rotatable Bonds: 1 | TPSA: 66.48 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 95 | A | 12.78 | - | Boronic Acid |
Binding Affinity |
||
- |