Molecular mechanisms of antibiotic resistance: QM/MM modelling of deacylation in a class A β-lactamase
- 9 December 2005
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Organic & Biomolecular Chemistry
- Vol. 4 (2) , 206-210
- https://doi.org/10.1039/b512969a
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.Keywords
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