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. 2023 Jul 13;14:1235285. doi: 10.3389/fphar.2023.1235285

FIGURE 6.

FIGURE 6

The interaction between MK-2206 and human ABCG2 protein. (A) The structure of the best-scoring pose of MK-2206 in the drug binding pocket of ABCG2 protein (6ETI). ABCG2 is displayed as colored tubes and ribbons. MK-2206 is displayed as colored sticks. Carbon: blue; oxygen: red; nitrogen: blue. (B) Top: the best-scoring pose of MK-2206 in the drug binding pocket of ABCG2 showing the molecule surface. Bottom: the interactions between MK-2206 and ABCG2 (6ETI) binding pocket. The important residues are displayed as colored sticks (carbon: blue; oxygen: red; nitrogen: blue). MK-2206 is displayed as colored sticks (carbon: grey; oxygen: red; nitrogen: blue). Hydrogen bonds are displayed as green dashed lines. The π-π stacking interactions are displayed as blue dashed lines. (C) A two-dimensional diagram of the interaction between MK-2206 and ABCG2. The important amino acids were displayed as colored bubbles (green: hydrophobic; blue: polar). Purple solid lines with arrow indicate hydrogen bonds. Green solid lines without arrows indicate π-π stacking interactions.