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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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Heat maps of the contact frequencies for the seven ligands. Row (a): front view, (b): side view (rotate 30° around z axis), (c): bottom view (from -z axis), (d): top view (from + z axis). Frequent contacts at the active site were observed in indinavir, nelfinavir, ritonavir, and tipranavir. The major contacts at site 2 were lopinavir, ritonavir, and saquinavir, while site 3 was frequently visited only by lopinavir.