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. 2020 Feb 28;11:1132. doi: 10.1038/s41467-020-14847-3

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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 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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Fig. 4 — View of the HsNMT1 active site showing direct and solvent-mediated hydrogen bonding interactions between the protein and: a substrates in HsNMT1:MyrCoA:X, b TI in HsNMT1:TI-Y and c products in HsNMT1:MyrX;CoA. The HsNMT1 chain is displayed as a green ribbon. Selected amino acids (green), substrate peptides (yellow), and MyrCoA and CoA moieties (both in orange) are shown as sticks. Hydrogen bond set1, linking Gly2 to the T282 catalyst platform, is shown as cyan dashes. Wat1-mediated hydrogen bond set2, linking Q496 to Tyr180/Tyr192 from the Ab-loop, substrate aa3 and Asn246 is shown as grey dashes. Wat1-mediated hydrogen bond set3 linking Gln496 to Gly2 ammonium is shown as black dashes. Water molecules from the solvent channel are shown as red spheres. Hydrogen bonds involved in the “oxyanion hole” are displayed as magenta dashed lines. The H-bond between thiolate and amine from CoA is shown as violet dashes.