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. 2021 Feb 15;12:620874. doi: 10.3389/fphar.2021.620874

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Copyright © 2021 Yang, Wu, Wang, Teng, Lei, Lusvarghi, Ambudkar, Chen and Yang.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Highest scoring docked pose of OTS964 within human ABCG2 at substrate-binding site. (A) Overview of mitoxantrone and best-scoring pose of OTS964 in drug-binding pocket of ABCG2 protein. Mitoxantrone and OTS964 are displayed as colored sticks, blue: mitoxantrone; red: OTS964. (B) Details of interactions between OTS964 and ABCG2 binding pocket. Predicted bonds are displayed as colored dash lines: hydrogen bond: yellow; pi-pi stacking: blue. Labels with white or black background indicate chain A or B, respectively. (C) 2D OTS964-ABCG2 interaction. Important amino acids are displayed as colored bubbles (green: hydrophobic; blue: polar). Predicted bonds are displayed as colored lines: green line: pi-pi stacking; purple line with arrow: hydrogen bond.