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. 2017 Apr 3;149(4):465–481. doi: 10.1085/jgp.201611668

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© 2017 Tikhonov and Zhorov

This article is distributed under the terms of an Attribution–Noncommercial–Share Alike–No Mirror Sites license for the first six months after the publication date (see http://www.rupress.org/terms/). After six months it is available under a Creative Commons License (Attribution–Noncommercial–Share Alike 4.0 International license, as described at https://creativecommons.org/licenses/by-nc-sa/4.0/).

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Figure 2. — Hands-free docking of lidocaine and CMZ in the Nav1.4 model with and without Na_III (yellow spheres). The oxygen atom of CMZ and the protonated nitrogen of lidocaine are shown as red and blue spheres, respectively. Distribution of ligands, as indicated by their key atoms, strongly depends on the presence of Na_III. In the presence of Na_III, low-energy positions of lidocaine and CMZ are scattered and clustered, respectively, and in the absence or presence of Na_III, the opposite distribution is observed. These results suggest that the Na_III site is a hotspot for ligands.