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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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Dynamic interactions between E64 and FP2 prior to E64-FP2 covalent bond formation. The various residues of FP2 that E64 interacts with/contacts the most, and the respective residue-ligand contact profile over the 1500 ns trajectory are shown in (a). Each block is a bin derived from 25.0 ns segment (i.e. 1250 frames) of the trajectory. This allows the contact probability to be calculated for each block. For example, the first block for H174 shows that between 0 ns and 25.0 ns in the trajectory (made up by 1250 frames), E64 contacts H174 about 1100 times (out of the 1250 possible times) giving rise to a probability of ~0.9 which is depicted by the dark blue colour. For easy identification, red dots are placed next to the catalytic residues present in panel (a). Examples of poses of E64 relative to FP2 showing E64 persistently blocking the catalytic residues of FP2 (H174, C42, N204, and Q36, which are labelled in panel c) even prior to the formation of a covalent bond between E64 and C42 of FP2 are shown in (b–i). Please, see Supplementary Video S1 for more details.