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. 2021 Jan 15;12:380. doi: 10.1038/s41467-020-20630-1

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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 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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Fig. 3 — Representative snapshots from molecular dynamics simulations of ancestral and modern glycosidases, showing the ancestral glycosidase both (a) without and (b) in complex with heme, as well as (c) the corresponding modern protein from Halothermothrix orenii. Structures were extracted from our simulations based on the average structure obtained in the most populated cluster using the hierarchical agglomerative algorithm implemented in CPPtraj⁶⁴. All protein structures are colored by calculated root mean square fluctuations (RMSF) over the course of simulations of each system (see the color bar). Shown are also (d) absolute and (e) relative RMSF (Å) for each system, in the latter case showing the RMSF of the ancestral glycosidase without heme relative to the heme bound structure. Note the difference in the color bars between panels (a–c), which describes absolute RMSF per system, and panel (e), which describes relative RMSF. The numerical scale of the color bar on panel (e) corresponds to the y-axis of this panel.