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. 2021 Jan 19;11:1788. doi: 10.1038/s41598-020-79892-w

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© The Author(s) 2021

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

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Docking analysis in human ABCG2 (PDB 6HCO). (A) Representative docking poses of the inhibitors overlapping the binding site of estrone-3-sulfate (E3S – black, 6c—red, 6d—blue, 6a—cyan and 5e—yellow), in stick representation. The two monomers are colored differently, orange (chain A) and green (chain B). (B) Interacting residues on the best energy score pose of the inhibitors are represented as stick models. The images were generated using the program PyMOL Molecular Graphics System, Version 1.2r3pre, Schrödinger, LLC (URL: https://pymol.org/2/).