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. 2019 Oct 21;9:15076. doi: 10.1038/s41598-019-50701-3

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© The Author(s) 2019

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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Molecular dynamics study of hNEDD4-WW3 conformational plasticity. Modulation of the hNEDD4-WW3 conformational distribution upon ligand binding. The central panel shows the evolution throughout the trajectory of the I859 (black dots) and T866 (red dots) side chain dihedrals for the apo domain and the Ebola and HTLV1 complexes. Right and left panels show representative structures of the most populated clusters for the Ebola (blue) and HTLV1 (orange) simulations. Also shown are the respective frequencies of occurrence and the side chain dihedrals for the I859 and T866 residues.