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. 2020 Oct 12;10:16986. doi: 10.1038/s41598-020-74099-5

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© The Author(s) 2020

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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C-terminal region interacting with indinavir at the active site. Similar interactions were observed for the other ligands. The chain in orange corresponds to the chain that has the active site occupied by indinavir, and the one in red (C-terminal) corresponds to another chain of the dimer. This snapshot was taken at 2.4 µs from the trajectory shown in Fig. 6.