Literature DB >> 25321894

QM/MM simulations as an assay for carbapenemase activity in class A β-lactamases.

Ewa I Chudyk1, Michael A L Limb, Charlotte Jones, James Spencer, Marc W van der Kamp, Adrian J Mulholland.   

Abstract

Carbapenems, 'last resort' antibiotics for many bacterial infections, can now be broken down by several class A β-lactamases (i.e. carbapenemases). Here, carbapenemase activity is predicted through QM/MM dynamics simulations of acyl-enzyme deacylation, requiring only the 3D structure of the apo-enzyme. This may assist in anticipating resistance and future antibiotic design.

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Year:  2014        PMID： 25321894     DOI： 10.1039/c4cc06495j

Source DB:  PubMed          Journal:  Chem Commun (Camb)        ISSN： 1359-7345            Impact factor:   6.222


  15 in total

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Review 5.  Structural and Functional Aspects of Class A Carbapenemases.

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7.  Natural variants modify Klebsiella pneumoniae carbapenemase (KPC) acyl-enzyme conformational dynamics to extend antibiotic resistance.

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10.  QM/MM simulations identify the determinants of catalytic activity differences between type II dehydroquinase enzymes.

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