Issue 2, 2006
From the journal:

Organic & Biomolecular Chemistry

Molecular mechanisms of antibiotic resistance: QM/MM modelling of deacylation in a class A β-lactamase

Johannes C. Hermann,ab   Lars Ridder,ac   Hans-Dieter Höltjed  and  Adrian J. Mulholland*a  

* Corresponding authors

a School of Chemistry, University of Bristol, Bristol, U.K

b Department of Pharmaceutical Chemistry, University of California San Francisco, QB3, 1700 4th Street, San Francisco, California

c Molecular Design & Informatics, N.V. Organon, P.O. Box 20, Oss, The Netherlands

d Institut für Pharmazeutische Chemie, Heinrich-Heine Universität Düsseldorf, Universitätsstrasse 1, Düsseldorf, Germany

Abstract

Modelling of the first step of the deacylation reaction of benzylpenicllin in the E. coli TEM1 β-lactamase (with B3LYP/6-31G + (d)//AM1-CHARMM22 quantum mechanics/molecular mechanics methods) shows that a mechanism in which Glu166 acts as the base to deprotonate a conserved water molecule is both energetically and structurally consistent with experimental data; the results may assist the design of new antibiotics and β-lactamase inhibitors.

Graphical abstract: Molecular mechanisms of antibiotic resistance: QM/MM modelling of deacylation in a class A β-lactamase

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Article information

DOI
https://doi.org/10.1039/B512969A
Article type
Communication
Submitted
13 Sep 2005
Accepted
14 Nov 2005
First published
09 Dec 2005

Org. Biomol. Chem., 2006,4, 206-210

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Molecular mechanisms of antibiotic resistance: QM/MM modelling of deacylation in a class A β-lactamase

J. C. Hermann, L. Ridder, H. Höltje and A. J. Mulholland, Org. Biomol. Chem., 2006, 4, 206 DOI: 10.1039/B512969A

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