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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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Distance between Cβs between residues 121 and 125, hydrophobic channel accessibility with the tunnel volume calculation, and monomer-monomer angles for all available bothropic PLA₂-like toxins. The points refer to the structure shown in the abscissa of the third graph. In the first two graphs, monomers A and B are represented as ▴ and ⦁, respectively. In the monomer-monomer angle chart, the roll, twist, and tilt angles are coloured in magenta, vermilion and dark blue, respectively. The structures are coloured according to state, with inactive in orange and active in light blue. Toxins in an inactive state feature asymmetrical monomers, as one is non-canonical monomer with a MDiS distance greater than 8 Å and has hydrophobic channel closed (tunnel with volume 0) colored in grey in first two graphs, and its orientation relative to the other monomer is not symmetrical, as the numbers are far from 0 and 180°. Toxins in the active state possess both canonical monomers with MDiS distances close to 5 Å and both hydrophobic channels open, and the monomer-monomer orientation tends to a symmetrical relationship, as the angles tend to be either 0 or 180°. The abbreviations are related to polyethylene glycol (PEG), suramin (sur), α-tocopherol (VitE), and fatty acid (FA).