Theoretical insights on the inhibition mechanism of a class A Serine Hydrolase by avibactam
Author:
Affiliation:
1. Computational Chemistry Group, Department of Physical Chemistry, Faculty of Chemical Sciences; Universidad de Concepcion; Concepcion Chile
Funder
FONDECYT
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.25340/fullpdf
Reference19 articles.
1. Insights into the Acylation Mechanism of Class A β-Lactamases from Molecular Dynamics Simulations of the TEM-1 Enzyme Complexed with Benzylpenicillin
2. Identification of Glu166 as the General Base in the Acylation Reaction of Class A β-Lactamases through QM/MM Modeling
3. Ab Initio QM/MM Study of Class A β-Lactamase Acylation: Dual Participation of Glu166 and Lys73 in a Concerted Base Promotion of Ser70
4. Bacterial resistance to antibiotics: Enzymatic degradation and modification
5. Three Decades of β-Lactamase Inhibitors
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1. A theoretical approach for the acylation/deacylation mechanisms of avibactam in the reversible inhibition of KPC-2;Journal of Computer-Aided Molecular Design;2021-07-08
2. Toho-1 β-lactamase: backbone chemical shift assignments and changes in dynamics upon binding with avibactam;Journal of Biomolecular NMR;2021-07-04
3. Elucidating the Molecular Basis of Avibactam‐Mediated Inhibition of Class A β‐Lactamases;Chemistry – A European Journal;2020-07-09
4. Theoretical Evidence for the Nonoccurrence of Tetrahedral Intermediates in the Deacylation Pathway of the Oxacillinase-24/Avibactam Complex;ACS Omega;2019-12-12
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