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. 2019 Jan 24;9:643. doi: 10.1038/s41598-018-37019-2

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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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Modelling of butyrate binding to the ligand-binding pocket of human AhR. (A) Model of PAS-B domain of human AhR represented in cartoon coloured in wheat, the central cavity is represented as a red surface. Model of PAS-B domain of human AhR using 4ZP4 Crystal Structure of the Heterodimeric HIF-2a:ARNT complex obtain using RaptorX. The cavity has been defined by CARVER and HOLLOW. (B) Q383/S365 orientation. The residues Q383 and S365 are displayed as sticks and coloured by atom type with carbon in wheat. Butyrate is displayed as sticks and coloured by atom type with carbon in magenta. Hydrogen bonds are represented by white dashed lines. (C) Q383.H291 orientation. The residues Q383 and H291 are displayed as sticks and coloured by atom type with carbon in wheat. Butyrate is displayed as sticks and coloured by atom type with carbon in green. Hydrogen bonds are represented by white dashed lines. The figures were generated by PyMol.