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. 2019 Jun 18;9:8707. doi: 10.1038/s41598-019-45206-y

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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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H-bond interactions of human telomerase with inhibitors (C_9i and C_9k). (A) Number of intermolecular H-bonds between the protein and ligand from MD of CDOCKER binding mode. (B–D) Binding pattern of the C_9k ligand in the WT as well as Y717H and Y717R mutant models from MD of CDOCKER binding mode. (E) Number of intermolecular H-bonds between the protein and ligand from MD of MOE induced fit or rigid binding mode.