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. 2020 Oct 9;10:16903. doi: 10.1038/s41598-020-73906-3

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© The Author(s) 2020

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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Influence of the short H-bond on H12 affinity using classical molecular mechanics based MD (a) shows the simulation box used, which is a double bilayer system to simultaneously add/remove a proton from H12 in each KDEL receptor. Na⁺ and Cl⁻ ions are represented as blue and green spheres respectively and the lipid bilayer is drawn as vdW spheres. (b) In the Apo state and when the H12 is protonated, a continuous water network linking the lumenal and cytoplasmic pockets is observed as highlighted by yellow dashed lines. (c) In the KDEL-bound state, the presence of the short hydrogen bond prohibits the formation of the water network. H12, E127 and Y158 are drawn as yellow sticks in all figure parts.