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. 2020 Feb 7;10:2100. doi: 10.1038/s41598-020-58873-z

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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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Computational model of the active site of core-MetE_CBDB from Dehalococcoides mccartyi strain CBDB1. His122 is tuned towards the active site of the protein where a zinc atom is coordinated by His215, Cys217 and Cys312. His122 might replace the dimethylbenzimidazole moiety of cobalamin in the “bae-off/His-on” mode. The structure was calculated with the I-TASSER server⁶⁵ and visualized with PyMOL⁶⁶.