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. 2020 Jun 23;10:10205. doi: 10.1038/s41598-020-66431-w

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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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Structures of deacylation intermediates reveal critical factors to activate the catalytic water molecule. (a) The time-dependent profile of in crystallo deacylation process as depicted by three structures captured at 1, 3 and 6 seconds respectively. The Fo-Fc omit map (purple) is drawn in mesh format and contoured at 2.0 σ to highlight the disappearance of the acyl adduct. (b) The catalytically competent conformation of the deacylation-3s structure shows WAT_Nu poised with perfect geometry to carry out nucleophilic attack on the acyl adduct. (c) Scheme presentation of the Bürgi-Dunitz trajectory for this conformation. (d) The catalytically incompetent conformation of the deacylation-3s structure reveals a hydrogen bond between WAT_Nu and the “tilted” carbonyl oxygen of the acyl adduct. (e) Scheme presentation of (d). The dashed lines represent the orientation of the carbonyl oxygen in the catalytically competent conformation in (c).