Fig. 6.

Auxiliary contributions to drug docking in BmrR. (A–E) Space-filling representation of (A) PUR, (B) ET, (C) 4AQ, (D) TET, (E) KAN, and (F) ACh show elements that define the hydrophobic slot and hydrophilic cavity in the BmrR drug pocket dictate the orientation of drug binding. Elements defining the opening of the hydrophobic slot are shown as light pink spheres. The Val-Ile pincer pair are depicted as orange sphere. Characteristics of the hydrophilic cavity are governed by its solvent exposure and the presence of H-bonding elements.