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. 2022 Apr 20;605(7908):172–178. doi: 10.1038/s41586-022-04637-w

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© The Author(s) 2022

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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Extended Data Fig. 5 — a, A snapshot of the simulated GNGN1 system with AMPA receptor and γ2 subunits shown as blue, pink and green ribbons, lipid bilayer in grey space-filling representation with hydrophilic head groups as sticks, CTZ in pale green, glutamate in red, water as light grey continuum, and Na⁺ and Cl⁻ ions as blue and orange spheres, respectively. b-e, MD simulation system for NNNN (b,d) and GNGN1 (c,e) with integral occupancy of the pore by Na⁺ (b-c) and Cl⁻ (d-e) ions. f, Channel pore in NNNN (closed) and GNGN1 (open) structures with the integral occupancy by water shown as light grey continuum. Water permeation was calculated as the number of water molecules crossing the space between levels Z = –6 Å and Z = –16 Å (dashed green lines) per ns (red arrow). g, Water density profiles are shown for all simulated systems. The center of mass of four T625 residues is taken as the origin. h, Free energy for resident water to enter the channel. Continuous water occupancy, an indication of water conductance, is observed in all structures, except closed-state structures NNNN and GNNN, which remain non-conducting during microsecond-long simulations. Plots in g and h are aligned with the structure in (f).