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. 2020 Oct 1;10:16366. doi: 10.1038/s41598-020-73294-8

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© This is a U.S. Government work and not under copyright protection in the US; foreign copyright protection may apply 2020

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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/.

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Models for pheromone binding to EposPBP3. (a) Structure of BmorPBP1 bound to bombykol, (b) hybrid model of EposPBP3 with E11-14:OH and (c) hybrid model of EposPBP3 with E11-14:OAc. On (b,c), the experimentally-determined structure of EposPBP3 is shown in teal while the N- and C-termini built by homology modeling using the BmorPBP1 structure as template are shown in red and orange, respectively. (d) Internal cavity of BmorPBP1 with bound bombykol, (e) internal cavity of EposPBP3 in closed form with E11-14:OH and (f) internal cavity of EposPBP3 in closed form with E11-14:OAc. On (d–f), the coloured patches on the surfaces indicate the presence of oxygen (red), nitrogen (blue) and sulphur (yellow) atoms pointing towards the surface. Pheromone compounds are shown in sphere mode, with carbon and oxygens atoms coloured in grey and red, respectively. The arrows indicate the approximate location of the cavity opening shown on Fig. 3b. Image drawn using PyMOL Molecular Graphics System, Version 2.0 (https://pymol.org/2/).