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. 2021 May 18;11:10536. doi: 10.1038/s41598-021-90039-3

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© The Author(s) 2021

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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Structure of WT and F220C opsin monomers and dimers revealed by MD simulation. WT and F220C opsin monomers (top two rows) and dimers (bottom two rows) in DDM micelles. The snapshots on the left side of all rows show initial conformations of the respective systems: detergent molecules are shown as sticks, the protein is shown with its extracellular side on top (the monomer protein (tope two rows) is in grey, and the two protomers of the dimer constructs (bottom two rows) are in grey and blue). The middle panels show a side-view overlaid with locations of the O5 oxygen atom of the DDM headgroup (red spheres) that were within 4 Å of the protein at least in one frame of the respective trajectory. The right panels show close up views of the protein constructs highlighting arrangement of the detergent molecules around TM5 and TM6 helices. Note, that DDM molecules organize around monomeric WT and F220C opsins with their hydrophobic tails directed towards the protein (the dashed arcs trace the curved surface defined by the detergent headgroups). However, in the dimeric constructs they align vertically, akin to lipids.