9W7O

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

Summary for 9W7O

• Entry DOI: 10.2210/pdb9w7o/pdb
• Descriptor: Beta-lactamase SME-1, (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, TETRAETHYLENE GLYCOL, ... (4 entities in total)
• Functional Keywords: boronic acid based transition state analogue (batsa), hydrolase
• Biological source: Serratia marcescens
• Total number of polymer chains: 2
• Total formula weight: 59939.32

Authors

Dhankhar, K.,Hazra, S. (deposition date: 2025-08-06, release date: 2025-11-19, Last modification date: 2026-03-11)

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., 24:1595-1599, 2026

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

Experimental method

X-RAY DIFFRACTION (1.93 Å)