9W7N

Crystal Structure of Vaborbactam in complex with SME-1 class A Carbapenemase

Summary for 9W7N

Entry DOI	10.2210/pdb9w7n/pdb
Descriptor	Beta-lactamase SME-1, Vaborbactam, TETRAETHYLENE GLYCOL, ... (5 entities in total)
Functional Keywords	boronic acid, transition state analogue, inhibitor, hydrolase
Biological source	Serratia marcescens
Total number of polymer chains	2
Total formula weight	59817.15
Authors	Dhankhar, K.,Hazra, S. (deposition date: 2025-08-06, release date: 2025-11-19)
Primary citation	Dhankhar, K.,Hazra, M.,Nair, A.S.R.,Alhmeidi Alkhatib, A.E.,Mishra, N.C.,Hazra, S. Beyond structure and activity: targeting class A carbapenemases with monocyclic and bicyclic boronic acids to counter antimicrobial resistance. Org.Biomol.Chem., 2025 Cited by PubMed Abstract: Bicyclic boronic acids inhibit SME-1 carbapenemase a unique π-π stacking with His105 and covalent interaction with Ser70. Ledaborbactam shows the strongest inhibition, with the lowest and enhanced structural stability. X-ray crystallography and molecular dynamics reveal key features helpful in structure-based optimization of boronates targeting class A β-lactamases. PubMed: 41217385 DOI: 10.1039/d5ob01703c PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2 Å)

Structure validation