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. 2019 Jul 2;10:2915. doi: 10.1038/s41467-019-10853-2

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© The Author(s) 2019

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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Fig. 2 — Binding modes of physiological FXR agonist CDCA and partial agonist 1 to the FXR-LBD. a CDCA bound to FXR. The co-activator (NCoA) is highlighted in blue. b Compound 1 bound to FXR. c, d Key residues involved in the interaction with CDCA and compound 1, respectively. e, f 2Fc-Fo omit maps (contour level 1.0 σ) for CDCA and compound 1 (chain B), respectively bound to the FXR-LBD. Chain B was considered for all interpretation due to preferable electron density for the ligand. Ligand density for chain A is poor due to twinning of the crystal. Additionally, the electron density of the loop region connecting α11 and α12 (V456-H459, AF-2 loop) in chain B is ambiguous or invisible, due to induced flexibility by binding of 1. g, h Compared to CDCA-bound FXR, binding of the partial agonist 1 causes an outward movement of W454 by 12 Å (2Fc-Fo omit maps, contour level 1.0 σ)