Figure 2.

Molecular docking analysis with sitravatinib. (A) The docked conformation of sitravatinib (ball-and-stick model) is shown within the ABCG2 drug-binding cavity, with the atoms colored as follows: carbon, green; hydrogen, white; oxygen, red; nitrogen, blue. Important amino acid residues are described with the same color scheme as above for all atoms, except for carbon atoms in yellow. Dotted pink lines represent hydrogen-bonding interactions and the values of the correlation distances are indicated in Å. (B) The 2D schematic diagram of ligand–receptor interaction between sitravatinib and the human ABCG2 model. Amino acids within 3 Å are indicated as colored bubbles, polar residues are light blue, hydrophobic residues are green, and the positive charged residue is dark blue. Purple arrows denote H-bonds. (C,D) The superimposition of MD pose of sitravatinib within the binding cavity of ABCG2. Sitravatinib molecules are depicted as ball and stick model in faded green or orange for pre- and post-MD, respectively. The ABCG2 structure is in ribbon diagram in faded magenta or faded cyan for pre- and post-MD, respectively. (E) RMSD trajectory of ABCG2 and sitravatinib in sitravatinib-ABCG2 complex over the 10 ns simulation run.