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. 2017 Dec 20;7:17952. doi: 10.1038/s41598-017-18231-y

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© The Author(s) 2017

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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Computational docking of ligands in site F. The interaction between ligands and amino acid residues of UGT1A1 (a) emodin with ILE343, VAL345, LEU344, THR333 and GLY332. (b) Citreorosein with ILE343, VAL345, PHE283, LYS346 and GLY332. (c) Emodin-8-O-glc with ILE343, VAL345, PHE283, LYS346, GLY332 and LEU344. (d) Trans-emodin dianthrone (10αH/10βH) with VAL345, ILE343 and LY332. (e) Trans-emodin dianthrone (10 βH/10αH) with VAL345, ILE343, GLY332, THR333, LYS346 and VAL345 (f) cis-emodin dianthrone (10αH/10αH) with VAL345, ILE343, GLY332, LYS346 and VAL345 (g) cis-emodin dianthrone (10βH/10βH) with PHE283, VAL345, ILE343 and GLY332). All involved ligands and side chains by element had been coloured.