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. 2021 Feb 16;12:1074. doi: 10.1038/s41467-021-21016-7

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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 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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Fig. 4 — a Averaged water molecule density within 4 Å of L260 at the TMD. Left panel—number of water molecules, solid lines in different colours indicate results of three simulations and the histograms show the averaged distribution of the number of observed water molecules. Right panel—water molecule densities are shown in purple, two subunits of each model shown in grey. b Pore radius (R) profile relative to the distance along the receptor pore axis (S) derived from the MD simulations; solid lines represent the average radii over the last 50 ns of the simulations and shading the corresponding standard deviation. The dashed grey line represents the radius of a hydrated sodium ion (2.76 Å). c Top panel—the trajectory (black line) of a single sodium ion (yellow) translocated across the pore (Supplementary Movie 2). Bottom panel—the number of sodium ions translocated throughout three 200-ns simulations.