Figure 10.

The interaction between poziotinib and human ABCB1 protein model. (A) An overview of the best-scoring pose for poziotinib in the drug-substrate binding site of the ABCB1 transporter protein (6QEX). ABCB1 is displayed as colored ribbons (helix: blue; strand: red; coil: white). Poziotinib was displayed as colored sticks. (B) A 2D diagram of the interactions between poziotinib and ABCB1. Amino acids within 3 Å from the ligand are displayed as colored bubbles (green: hydrophobic; blue: polar). Purple solid lines with arrows indicate hydrogen bonds. Green solid lines without arrows indicate π-π stacking interactions. (C) Details of interactions between poziotinib and the ABCB1 (6QEX) drug-substrate binding site. ABCB1 helices are displayed as colored ribbons. The important residues are displayed as colored sticks (carbon: orange; oxygen: red; nitrogen: blue; hydrogen: white; fluoride: lime; chloride: light green). The surface formed by the important residues are depicted as purple solid planes. Poziotinib are displayed as colored sticks (carbon: orange; oxygen: red; nitrogen: blue; chloride: lime; fluoride: light green).