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. 2019 Jan 22;9:300. doi: 10.1038/s41598-018-36391-3

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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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In silico binding analysis. Theoretical binding energies (ΔG_b) (kcal/mol) of the selected ligands to wild type (WT) MUP20 and mutant models, plotted as a heatmap. The change of ΔG_b values across mutants, and between different ligands are represented from light green to light red. Refer to the Supplementary File S1 for ΔG_b values.