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. 2021 Apr 13;11:8002. doi: 10.1038/s41598-021-87061-w

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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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(A) Binding modes for the selected four D3 derivatives (1,20(OH)₂D3, 1,25(OH)₂D3, 20(OH)D3, and 25(OH)D3) and two L3 derivatives (20,22(OH)₂L3, 20(OH)L3) and co-crystalized ligands in the ligand binding domain (LBD) of LXRα (PDBID:5AVI) and LXRβ (PDBID:5HJP). Docked poses of the studied ligands are shown in green and the co-crystallized ligands in LXRα and in LXRβ are shown in light brown. The mesh areas shown in the figure are hydrophobic binding regions in LXRs. (B,C) are based on last 150 ns of the equilibrated MD trajectories (B) Different L3 and D3 derivatives resulted in varied degrees of conformational fluctuation for the residues between helices in the LBDs of LXRα and LXRβ. (C) Different L3 and D3 derivatives could result in the small secondary structure changes of helix 10 to helix 12 for both LDB of LXRα and LXRβ. Image for (A) is made with PyMOL (v2.4.0, https://pymol.org/2/)⁹⁹ based on our molecular docking results. Image for (B) is made with Microsoft Excel (v2019, https://office.microsoft.com/excel)¹⁰⁰ based on the root mean square fluctuation (RMSF) analysis of our molecular dynamics simulation trajectories. Image for (C) is made with Microsoft Excel (v2019, https://office.microsoft.com/excel)¹⁰⁰ based on the secondary structural analysis of our molecular dynamics simulation trajectories.