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. 2018 May 31;8:8449. doi: 10.1038/s41598-018-26800-y

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© The Author(s) 2018

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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Structural differences within DENV4 serotype between New Caledonia and Philippines isolates (A) Superimposed 3D structures of Philippines (green) and New-Caledonia (cyan) bound to 513 (not shown). The reorientation of F357 is shown in the left panel. The middle panel shows a representative snapshot from the trajectory, with the H-bond between the main-chain oxygen of F357 and OG1 of T365. The right panel shows the reorientation of F357 and I365. (B) Per-residue energy decomposition difference between DENV-DIII (DENV4 Philippines and New Caledonia) bound to 513; positive values indicate favorable binding energy of the residues from the Philippine strain while negative values indicate favorable binding energy for New Caledonia strain residues. (C) Plot of inter-residue distance between F357 and T365 (DENV4 Philippines strain in red) and F357-I365 (New Caledonia DENV4 strain, blue) over the equilibrated trajectories; the plot shows that the strong H-bond between F357:T365 maintains a more compact conformation, with an average bond length of 2.8 Å, while the corresponding conformation is loose in the DENV4 New Caledonia.