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. 2019 Apr 1;9:5441. doi: 10.1038/s41598-019-41819-5

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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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Hydrogen bond and contact probability changes due to protonation of H59 in MD simulations. (a) Structural representation of helix H3, depicting H59 and N55 interaction, and showing the side chain nitrogen atoms (δ and ε) of the H59 around carbonyl group (CO) of N55. (b) Side chain backbone and backbone-backbone hydrogen bond quantifications between charged (purple) or neutral (orange) H59 and N55 from helix H3, as well as total hydrogen bonds for helix H3. (c) Differences in contact probability on the folding TS for monomeric FoxP1 between residues from helices H1, H3 and H5 and strand S2. Changes towards higher contact probability for the deprotonated H59 are shown in orange, whereas changes favouring the protonated state are shown in purple.