Article
Identification of Binding Sites for Efflux Pump Inhibitors of the AcrAB-TolC Component AcrA.
Biophysical journal - 19 Feb 2019
Darzynkiewicz Zbigniew M, Green Adam T, Abdali Narges, Hazel Anthony, Fulton Ronnie L, Kimball Joseph, Gryczynski Zygmunt, Gumbart James C, Parks Jerry M, Smith Jeremy C, Zgurskaya Helen I
Abstract excerpt
The overexpression of multidrug efflux pumps is an important mechanism of clinical resistance in Gram-negative bacteria. Recently, four small molecules were discovered that inhibit efflux in Escherichia coli and interact with the AcrAB-TolC efflux pump component AcrA. However, the binding site(s) for these molecules was not determined. Here, we combine ensemble docking and molecular dynamics simulations with...
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