Figure 2.

Movement of catalytically important residues of the human P-glycoprotein from target molecular dynamics simulations. Shown are the distances that separate two glutamyl residues that have been implicated in the catalytic activation of the waters of hydrolysis (residues 556 and 1201) and two residues of the drug binding domain that have been implicated in verapamil binding (residues 728 and 982). The distances that separate these two pairs of residues were calculated for each of the 26 nonredundant Pgp structures over the course of the simulation.