Binding of modulators to mouse and human multidrug resistance P-glycoprotein. A computational study
A main binding site, common to both substrates and modulators, is proposed. New residues involved in the binding are proposed. The main component of the free energy of binding is the van der Waals interactions. Flexibility would be a modulator feature in order to fit its lipophilic moieties. Capability to fit the lipophilic moieties would be a main feature of a modulator.
free energies of binding mdr p-glycoprotein abc transporters molecular docking molecular dynamics