Figure 10.

Overview of ligand interactions between ligand and ligand binding site in BCRP. Amino acid residues are coloured blue and green for hydrophilic and hydrophobic residues, respectively, and the surrounding of the ligand is likewise illustrated with blue and green lines. Hydrogen bonds are marked with purple lines, while π–π stacking hydrophobic interactions are marked with green lines. (A): Interactions between BCRP and docked 2. (B): Interactions between BCRP and 2 after 600 ns MD simulation. (C): Interactions between BCRP and SN-38 as also seen in a previous study [28].