PDB Entry (4oqh)
PDB ID: 4oqh Resolution: 1.7 Å Exp. Method: X-RAY DIFFRACTION
PMID: 26004540 DOI: 10.1016/j.jmb.2015.05.011
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: Q9AGJ5 (Q9AGJ5_ECOLX) Organism: Escherichia coli
Gene Symbol: blaTEM63 Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   3-[(2R)-2-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(dihydroxyboranyl)ethyl]benzoic acid
Canonical SMILES:   N[C@@H](C(=O)N[C@@H](Cc1cccc(c1)C(O)=O)B(O)O)c1ccccc1
Standard InChI:   InChI=1S/C17H19BN2O5/c19-15(12-6-2-1-3-7-12)16(21)20-14(18(24)25)10-11-5-4-8-13(9-11)17(22)23/h1-9,14-15,24-25H,10,19H2,(H,20,21)(H,22,23)/t14-,15+/m0/s1
HET Code:   2UL PubChem:   71562534
DrugBank:   - ChEMBL:   CHEMBL2326847
Molecular Formula:   C17H19BN2O5 Mol. Weight:   342.1387 logP:   0.1241
HBD:   5 HBA:   5
#Rotatable Bonds:   7 TPSA:   132.88
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 69 A 11.16 - Boronic Acid
Binding Affinity
-