Fig. 4. Binding pocket predictions during Pgp IF to OF transition. (A) The active binding pockets predicted for the starting IF crystal structure are shown. The binding pocket residues are shown by space filling representations in different colors. (B–G) Binding pockets predicted for snapshots 1, 10, 20, 30, 40 and 50 of the extended ensemble of Pgp, respectively. The large central binding region (blue) in the apex of the DBP shows the highest ligand binding propensity and is present in all protein conformations.