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. 2021 Jun 23;11:13129. doi: 10.1038/s41598-021-92480-w

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© The Author(s) 2021

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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The Root Mean Square Deviation (RMSD) with respect to the crystal structure PDB ID: 4GRA of the MD (in orange) and MDeNM (in purple) generated structures of SULT1A in the presence of the PAPS. (A) Calculated on the binding pocket heavy atoms (the residues of the binding pocket are given in the Supporting Information and (B) on the backbone of the whole protein; (C) Root Mean Square Fluctuation (RMSF) of C_α atoms per amino acid residue (AA) in the MD (orange) and MDeNM (purple) conformational ensembles.