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. 2021 Feb 18;11:4164. doi: 10.1038/s41598-021-83374-y

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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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Dimer cluster comparison between the two systems, hDAT and hDAT-palm. Depicted in (a) is a transmembrane (TM) overview of hDAT shown from the side with respect to the membrane normal. The helices are individually color-coded using the same coloring scheme as applied throughout the article. Highlighted in bold spheres is the palmitoyl group (palm) covalently bound to TM12. The two angles, ϕ1 and ϕ3, are used for describing the individual protomer’s relative orientation. Depicted in (b) are the common top clusters observed in both the hDAT and hDAT-palm simulations, with the exception of the TM12/TM12 dimer, which is only detected 0.1% of the time in the hDAT-palm simulations. For a full view of the representative dimers of all top clusters of the hDAT and hDAT-palm system see Supplementary Fig. S5-6.