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. 2022 Apr 27;13:2269. doi: 10.1038/s41467-022-29927-9

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© The Author(s) 2022

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. 2 — A Structure of VP35’s IID highlighting residues in two exposons (blue and orange), the N-terminus (N-term), and C-terminus (I340) (PDB ID 3FKE). B Network representation of the coupling between the solvent exposure of residues in the two exposons. The edge width between residues is proportional to the mutual information between them. C Structure highlighting the opening of a cryptic pocket via the displacement of helix 5 that gives rise to the blue exposon. D Structure highlighting the conformational change that gives rise to the orange exposon overlaid on the crystal structure (gray) to highlight that the rearrangements are subtler than in the blue exposon. E FTMap results for the main cryptic pocket as shown in (C) and hotspots where a variety of small organic probes (multicolored sticks) form energetically favorable interactions. The probe molecules are intended to capture different drug-like interactions (such as hydrogen bonding and Van der Waals contacts) and include acetamide, acetonitrile, acetone, acetaldehyde, methylamine, benzaldehyde, benzene, isobutanol, cyclohexane, N,N-dimethylformamide, dimethyl ether, ethanol, ethane, phenol, isopropanol, or urea^47,68–70.