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. 2017 Aug 14;7:8071. doi: 10.1038/s41598-017-08404-0

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© The Author(s) 2017

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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license 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 license, visit http://creativecommons.org/licenses/by/4.0/.

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Visualization of the nanomolar CYP2D6 inhibitors 21, 19 and 9 in the active site cavity (A), (C) and (E). The amino acids highlighted in magenta were found as important interaction and binding partners in previous studies. Heme-b as the prosthetic group is highlighted in yellow and coordinates an iron atom in the middle of the molecule that enables the oxidative metabolization of substrates. (B), (D) and (F) illustrate the 2D structures of the docked inhibitors and the respective interactions that are formed between the ligands and amino acids of the active site cavity of CYP2D6. Protein-ligand interactions are color-coded: green arrow - hydrogen bond donor, blue star - positively ionizable group, yellow - hydrophobic contact, blue circle with arrow - aromatic interaction.