Data from: Predicting allosteric mutants that increase activity of a major antibiotic resistance enzyme

Malgorzata J. Latallo, George A. Cortina, Salem Faham, Robert K. Nakamoto & Peter Kasson
The CTX-M family of beta lactamases mediate broad-spectrum antibiotic resistance and present in the majority of drug-resistant gram-negative bacteria infections worldwide. Allosteric mutations that increase catalytic rates of these drug resistance enzymes have been identified in clinical isolates but are challenging to predict prospectively. We have used molecular dynamics simulations to predict allosteric mutants increasing CTX-M9 drug resistance, experimentally testing top mutants using multiple antibiotics. Purified enzymes show an increase in catalytic rate and efficiency,...
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