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. 2017 Sep 7;7:10815. doi: 10.1038/s41598-017-11219-8

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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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Analysis of complex hGIIE structures with different compounds and inhibiton data. (a) Inhibition data against WT and mutated hGIIE by LY311727, compound 8, 14, 24, and Me-indoxam. IC₅₀ values for WT are labeled. Inhibition data against the mutant is shown as IC₅₀ (mutant)/IC₅₀ (WT). Data is shown as the means values ± s.d. (n = 2) (Data details are shown in Supplementary Table. 3). Fo-Fc electron density map at 3 σ level is contoured around the compounds. (b) Hydrophobic interaction between protein hGIIE and compound. Residues involved in the interaction between hGIIE and LY311727 (orange stick) and compound 24 (blue stick) are labeled and shown in line representation. (c–e) Hydrogen bond interaction between hGIIE and compounds, and interactions between calcium and compounds: (c) Superposition of hGIIE-compound 8 (green) and hGIIE-compound 14 (yellow), (d) Superposition of hGIIE-compound 24 (blue) and hGIIE-Me-Indoxam (red), (e) hGIIE-LY311727 (orange). Hydrogen bond interaction and calcuim interaction are indicated by black dash lines. Residues involved are shown as stick. (f–h) Surface presentation of the substrate binding pocket: (f) hGIIE-compound 24 (blue), (g) hGIIE-LY311727 (orange), (h) hGIIA-LY311727 (purple), main residues are shown as sticks.