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

PubMed

Authors: Hermann JC, Ridder L, Höltje HD, Mulholland AJ

Year

2006

Paper ID

12844

Status

Peer-reviewed

Abstract Read

~2 min

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Abstract

Modelling of the first step of the deacylation reaction of benzylpenicillin in the E. coli TEM1 beta-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 beta-lactamase inhibitors.

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Modelling of the first step of the deacylation reaction of benzylpenicillin in the E.

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References & Citation Signals

[1] DOI https://doi.org/10.1039/b512969a [2] Publisher https://pubmed.ncbi.nlm.nih.gov/16391762/

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