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. 2020 Jun 4;10:9131. doi: 10.1038/s41598-020-65994-y

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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 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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Structural comparison between the NTD_WT and the NTD S92-phosphorylated (NTD_S92p) model in the dimerization of two MCU-EMRE channels. (A) The overall structure of two MCU-EMRE channels (PDB ID: 6O58). MCU and EMRE are shown in grey and magenta colored ribbons, respectively. (B) Detailed view of the interacting surfaces of NTD-A and NTD-B in dimer of the two MCU-EMRE channels. The residues (R93, D123, and R124) forming salt bridges and hydrogen bonds are shown in sticks. (C) Detailed view of the superimposed MCU NTD_S92p MD simulated model structures (10-nsec snapshot) onto NTD_WT-A or -B of the two MCU-EMRE channel complexes. The MCU NTD_S92p residues that are expected to disrupt salt bridges and hydrogen bonds (R93, D123, and R124) are depicted as orange sticks and cyan sticks, respectively. Atomic clashes between NTD-A and NTD-B of the MCU NTD_S92p are denoted by red spheres. (D‒F) Differences between the electrostatic surface charges of the interacting interfaces of the MCU NTD_WT -A or -B (M1‒M8) superimposed on the MCU NTD_S92p -A or -B (M1‒M8). Enhancement of negative charges in the MCU NTD_S92p are highlighted with black arrows. Blue surfaces and red surfaces in the NTD_WT and in the MD simulated NTD_S92p indicate positive and negative charges, respectively.