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. 2017 Nov 14;7:15514. doi: 10.1038/s41598-017-15614-z

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© The Author(s) 2017

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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Activation and inactivation descriptions using RMSD and proposed angles. In (a) inact/NM9/0 Å and -3Å structures resemble inact (orange line) and acti1 (blue line), respectively, describing the BthTX-I activation process. In (b) acti1/NM8/−3Å and 0 Å resemble inact (orange line) and acti1 (blue line), respectively, describing the BthTX-I inactivation process. In (c) the RMSD heat map demonstrates darker and lighter colours corresponding to high and low similarities, respectively. The structures from the dashed white transparent line from the white circle, which starts in act/NM8/−3.7 Å and inact/NM9/0 Å and ends in acti1/NM8/0 Å and inact/NM9/−3.7 Å, are similar and describe complementarity between activation and inactivation. In (d) the pairs of structures delimitated by the dashed white transparent line in (c) have similar angles, and activation is characterized by increase of roll, stability of twist and decrease of tilt angles. In (d) roll, twist, and tilt are coloured magenta, dark blue and vermilion, respectively, and models of acti1 and inact are represented by X and ◆, respectively.