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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 dynamics and electrostatic surface charges in MCU NTD_WT and mutants. (A) Ensemble refinements of MCU NTD_WT (magenta; PDB ID: 4XSJ), MCU NTD_S92E (green), and MCU NTD_D119A (blue). Plots of the root-means-square fluctuation (RMSF) (Å) difference. The RMSF of each mutant, S92E (green) and D119A (blue), were relatively calculated by subtracting RMSF of the WT (magenta). Dramatic RMSF difference of the L2-L4 loops are highlighted in gray boxes. The β-strands (β1 − β6), α-helices (α1, α2), and loops (L1 − L8) are shown in arrows, cylinders, and lines, respectively. (B) Cartoon diagrams of ensemble refinements of MCU NTD_WT, MCU NTD_S92E, and MCU NTD_D119A in the RMSF (Å) coloured from blue (rigid) to green (flexible), depended on scoring of the residue dynamics. (C) Electrostatic surface charges of MCU NTD_WT and the mutants, S92E and D119A, and MD simulated MCU NTD_S92p model were calculated using PDB2PQR server with the CHARMM force field at the mitochondrial matrix pH of approximately 7.8, and the surface diagrams were generated using PyMOL software. The different surface charge regions are highlighted in green circles.