Dynamical responses predict a distal site that modulates activity in an antibiotic resistance enzyme
Michael Beer, A. Sofia F. Oliveira, Catherine L. Tooke, Philip Hinchliffe, Angie Tsz Yan Li, Balazs Balega, James Spencer, Adrian J. Mulholland
Abstract
Dynamical non-equilibrium molecular dynamics (D-NEMD) simulations pinpoint distal sites in class A β-lactamases as targets for mutation. Experiments show mutation at a predicted distal site changes the spectrum of enzyme activity against antibiotics.
Topics & Concepts
Antibiotic resistanceEnzymeAntibioticsResistance (ecology)Enzyme assayChemistryBiologyBiochemistryEcologyProtein Structure and DynamicsBacterial Genetics and BiotechnologyAntibiotic Resistance in Bacteria