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. 2023 Oct 27;6:1094. doi: 10.1038/s42003-023-05471-0

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© The Author(s) 2023

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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Fig. 4 — a The average water coordination number is shown a function of the z-axis position, extracted from umbrella sampling simulations (see Methods). Error bars plot the standard deviations during the last 18 ns of umbrella sampling simulations, which reflect the natural fluctuation of water coordination. b Representative snapshots of K+ with different numbers of coordination water molecules along z-axis positions are also shown. Only S6 helices are shown as cartoons for clarity and the Cα atoms of V700, V708 and M718 marked using orange spheres.