Literature DB >> 16391762

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

Johannes C Hermann1, Lars Ridder, Hans-Dieter Höltje, Adrian J Mulholland.   

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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Year:  2005        PMID： 16391762     DOI： 10.1039/b512969a

Source DB:  PubMed          Journal:  Org Biomol Chem        ISSN： 1477-0520            Impact factor:   3.876


  18 in total

1.  Structures of the Michaelis complex (1.2 Å) and the covalent acyl intermediate (2.0 Å) of cefamandole bound in the active sites of the Mycobacterium tuberculosis β-lactamase K73A and E166A mutants.

Authors:  Lee W Tremblay; Hua Xu; John S Blanchard
Journal:  Biochemistry       Date:  2010-10-25       Impact factor: 3.162

2.  Imaging tuberculosis with endogenous beta-lactamase reporter enzyme fluorescence in live mice.

Authors:  Ying Kong; Hequan Yao; Hongjun Ren; Selvakumar Subbian; Suat L G Cirillo; James C Sacchettini; Jianghong Rao; Jeffrey D Cirillo
Journal:  Proc Natl Acad Sci U S A       Date:  2010-06-21       Impact factor: 11.205

3.  Molecular dynamics of class A β-lactamases-effects of substrate binding.

Authors:  Olivier Fisette; Stéphane Gagné; Patrick Lagüe
Journal:  Biophys J       Date:  2012-10-16       Impact factor: 4.033

4.  Rational design of a beta-lactamase inhibitor achieved via stabilization of the trans-enamine intermediate: 1.28 A crystal structure of wt SHV-1 complex with a penam sulfone.

Authors:  Pius S Padayatti; Anjaneyulu Sheri; Monica A Totir; Marion S Helfand; Marianne P Carey; Vernon E Anderson; Paul R Carey; Christopher R Bethel; Robert A Bonomo; John D Buynak; Focco van den Akker
Journal:  J Am Chem Soc       Date:  2006-10-11       Impact factor: 15.419

5.  Application of a SCC-DFTB QM/MM approach to the investigation of the catalytic mechanism of fatty acid amide hydrolase.

Authors:  Luigi Capoferri; Marco Mor; Jitnapa Sirirak; Ewa Chudyk; Adrian J Mulholland; Alessio Lodola
Journal:  J Mol Model       Date:  2011-03-02       Impact factor: 1.810

6.  Crystal structure and computational analyses provide insights into the catalytic mechanism of 2,4-diacetylphloroglucinol hydrolase PhlG from Pseudomonas fluorescens.

Authors:  Yong-Xing He; Liang Huang; Yanyan Xue; Xue Fei; Yan-Bin Teng; Sheryl B Rubin-Pitel; Huimin Zhao; Cong-Zhao Zhou
Journal:  J Biol Chem       Date:  2009-12-16       Impact factor: 5.157

7.  Irreversible inhibition of the Mycobacterium tuberculosis beta-lactamase by clavulanate.

Authors:  Jean-Emmanuel Hugonnet; John S Blanchard
Journal:  Biochemistry       Date:  2007-10-04       Impact factor: 3.162

8.  Role of E166 in the imine to enamine tautomerization of the clinical beta-lactamase inhibitor sulbactam.

Authors:  Matthew Kalp; John D Buynak; Paul R Carey
Journal:  Biochemistry       Date:  2009-11-03       Impact factor: 3.162

9.  Different intermediate populations formed by tazobactam, sulbactam, and clavulanate reacting with SHV-1 beta-lactamases: Raman crystallographic evidence.

Authors:  Matthew Kalp; Monica A Totir; John D Buynak; Paul R Carey
Journal:  J Am Chem Soc       Date:  2009-02-18       Impact factor: 15.419

10.  Structure-based activity prediction for an enzyme of unknown function.

Authors:  Johannes C Hermann; Ricardo Marti-Arbona; Alexander A Fedorov; Elena Fedorov; Steven C Almo; Brian K Shoichet; Frank M Raushel
Journal:  Nature       Date:  2007-07-01       Impact factor: 49.962
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