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. 2020 Jul 21;10:12117. doi: 10.1038/s41598-020-69079-8

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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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Stable complexes between µPlm and a2AP by homology modeling and subsequent MD simulations. (A) The overall architecture of the complex. (B) Detailed view of the active site, where the residues S741, H603 and D646 form the catalytic triad to initiate the covalent reaction with the backbone amide between R403 and M404. (C) Stabilization of the active site by extensive hydrogen bonds with the side chain of key residue R403.