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. 2019 Aug 2;9:11216. doi: 10.1038/s41598-019-46038-6

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© The Author(s) 2019

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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SMD simulation of Na⁺ ion moving in the ion channel. Top: applied force during the SMD simulation vs. z coordinate of moving Na⁺ ion. Bottom: Coordination number of Na⁺ vs. its z coordinate. Coordination number is considered as the number of polar atoms (O, N, S of protein and water) within 2.5 Å of Na⁺. For both panels: Direction of movement is from left to right. Each line consists of data assembled from all 10 simulations of each set. Individual SMD profiles are presented in Fig. S5A. For clarity of vision, each data point is calculated as an average over its 500 (top) and 100 (bottom) surrounding data points. Data before averaging is presented in Fig. S5B. Data averaged with increasing number of SMD trials (1, 2, 3, 5, 8, and 10) is presented in Fig. S6. Average z coordinates of T/A158, T/A186, and D24 (Oγ1 for Thr, Cβ for Ala, and Oδ1 for Asp) during the simulations are marked as dashed vertical lines (for SMD-WT-120 and the mutants’ simulations). Numbers next to the dashed lines in the legends mark the residue numbers D24, T/A158, and T/A186. Lines for average z coordinate for T/A186 in WT-120 and T186A runs (3^rd and 4^th lines from the left) slightly overlap. Locations of the maximal force peak for T158A and T186A simulations are marked as solid vertical lines.