PDB Entry (6uqu)
PDB ID: 6uqu Resolution: 1.09 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31759850 DOI: 10.1016/j.bmcl.2019.126795
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: P24735 (AMPC_PSEAE) Organism: Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)
Gene Symbol: ampC Gene ID: 878149
Protein Class: HYDROLASE
Ligand
Ligand Name:   PHENYL BORONIC ACID
Canonical SMILES:   OB(O)c1ccccc1
Standard InChI:   InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
HET Code:   PBC PubChem:   66827
DrugBank:   DB01795 ChEMBL:   CHEMBL21485
Molecular Formula:   C6H7BO2 Mol. Weight:   122.05391 logP:   -0.6336
HBD:   2 HBA:   2
#Rotatable Bonds:   1 TPSA:   40.46
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 90 A 14.6 - Boronic Acid
Binding Affinity
-