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. 2021 Mar 3;11:5046. doi: 10.1038/s41598-021-84488-z

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© The Author(s) 2021

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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Snapshots taken from path sampling simulations of $r_{3}^{W}$ (A) and $r_{1}^{A}$ (B). Representative structures picked at (see “Methods” section) λ = 0, 5, 10, 15 and 20 Å are colored in blue, cyan, green, magenta and red, respectively. The protein is represented as a thin tube model with only the protein structure at λ = 0 Å shown, in addition to the ligand structures as stick models.