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. 2018 Nov 6;8:16380. doi: 10.1038/s41598-018-34622-1

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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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Non-bonded interactions between E64 and FP2. Examples of non-bonded interactions, most especially hydrogen bonding between E64 and FP2 are shown here: panels (a) to (i). Hydrogen bonds are represented by the broken lines. To avoid congestion, hydrogen atoms are not explicitly shown. To guide the readers’ eyes, black dots are placed next to each of the broken lines that represent the hydrogen bonds. Some of the vital roles played by water molecules, wherein water molecules form hydrogen bonds with the residues of FP2 and with some atoms of E64 thereby enhancing the trapping of E64 within the binding cavities of FP2 are shown in Supplementary Fig. 1. In each of the cases, we observed favourable van der Waals interactions between E64 and FP2 and noticed that such favourable van der Waals interactions are made possible and enhanced by the flexibility of the backbone of E64 allowing it to flexibly fit into FP2’s binding cavity with good surface complementarity as shown in Supplementary Fig. S1.