6UQS

Serendipitous Discovery of Aryl Boronic Acids as beta-Lactamase Inhibitors

Summary for 6UQS

Entry DOI	10.2210/pdb6uqs/pdb
Descriptor	Beta-lactamase, 2-hydroxyethyl hydrogen phenylboronate, CHLORIDE ION, ... (4 entities in total)
Functional Keywords	boronic acid inhibitors, drug resistance, antibiotic
Biological source	Pseudomonas aeruginosa
Total number of polymer chains	1
Total formula weight	41225.75
Authors	Scapin, G. (deposition date: 2019-10-21, release date: 2019-10-30, Last modification date: 2024-10-23)
Primary citation	Yang, S.W.,Pan, J.,Root, Y.,Scapin, G.,Xiao, L.,Su, J. Serendipitous discovery of aryl boronic acids as beta-lactamase inhibitors. Bioorg.Med.Chem.Lett., 30:126795-126795, 2020 Cited by PubMed Abstract: High throughput screening for β-lactamase inhibitors afforded biphenyl hits such as 1. Hit confirmation and X-ray soaking experiments with Pseudomonas Aeruginosa AmpC enzyme led to the identification of an aryl boronic acid-serine complex 4, which was formed from phenyl boronic acid 8 (an impurity in compound 1) and ethylene glycol (the cryoprotectant in the soaking experiment). PubMed: 31759850 DOI: 10.1016/j.bmcl.2019.126795 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.37 Å)

Structure validation