9W7N

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

9W7N の概要

• エントリーDOI: 10.2210/pdb9w7n/pdb
• 分子名称: Beta-lactamase SME-1, Vaborbactam, TETRAETHYLENE GLYCOL, ... (5 entities in total)
• 機能のキーワード: boronic acid, transition state analogue, inhibitor, hydrolase
• 由来する生物種: Serratia marcescens
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 59817.15

構造登録者

Dhankhar, K.,Hazra, S. (登録日: 2025-08-06, 公開日: 2025-11-19, 最終更新日: 2026-03-11)

主引用文献

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

実験手法

X-RAY DIFFRACTION (2 Å)