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. 2017 Jul 27;7:6666. doi: 10.1038/s41598-017-06411-9

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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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The crystal structure analysis of TcSpdSyn with compound 1. (A) The crystal structure of the TcSpdSyn-compound 1 complex. (B) Binding form of compound 1 predicted by docking simulation. (C) Stereo representation of the TcSpdSyn-compound 1 complex structure. The 2Fo-Fc map around compound 1 is shown as a blue mesh (contoured at 1.5σ). (D) Interaction energy analysis of compound 1. The vertical axis shows the interaction energy (kcal/mol) between the ligand and amino acid, and the horizontal axis shows the amino acid residue number. (E) Interaction between compound 1 and Tyr237.