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. 2019 Jan 24;9:465. doi: 10.1038/s41598-018-37116-2

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© The Author(s) 2019

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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Docking of ivabradine to the open HCN1 pore. (A) Clustering analysis of the 500 docking attempts. Docks cannot be clustered according to our automated algorithm, indicating that ivabradine does not bind in a preferred orientation. (B) Two poses of ivabradine are shown with residues C358 (pink), Y386 (yellow), A387 (purple) and V390 (black) highlighted. Ivabradine in all poses folds into a U-shape, however, is free to rotate 360° in the pore cavity. (C) The frequency of residues within 4 Å of the ligand for each pose was assessed and is indicated as a percentage. (D) None of the ivabradine fit nicely into the hydrophobic groove which is largely prevented by the presence of the methoyx groups on the aromatic ring.