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. 2023 Jul 21;13:11783. doi: 10.1038/s41598-023-39071-z

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© The Author(s) 2023

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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Heatmaps based on clustering of snapshot cavities for the investigated enzymes. Using the clustering, cavity representatives for different dynamic states of the cavity were detected. The heatmap for each molecule (plotted on the left side) shows matching scores of 3D point clouds with the color legend shown above each subfigure. The narrow vertical panel on the right of each heat map contains a time-resolved visualization of cluster assignments for each snapshot’s active-site point cloud. The coloring in this panel is not related to the color scheme in the heatmap but simply indicates the different clusters. The horizontal light gray lines indicate cluster boundaries and correspond to the boundaries’ location in the heatmap. While only representatives of clusters containing more than 5% of all cavities were used further in the workflow, the representatives of all clusters are marked in this figure by a light gray diamond.