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. 2019 May 6;9:6958. doi: 10.1038/s41598-019-43490-2

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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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Predicted binding poses of the top scoring conformers. All the conformers, the active site residues, and the cofactor are shown in stick representation. The P-pocket is composed of L23, F89, and Y154, and colored yellow. The asterisk of F89 denotes a residue from the other subunit. The O-pocket consists of W61 and I263, and is colored pink. The cofactor and conformers are colored green and grey, respectively. The residue configurations in the active site are represented with the top scoring conformers for (S)-compound 1 (a) 2 (b) 3 (c) 4 (d) (R)-compound 2 (e) (S)-compound 5 (f) 6 (g) 7 (h) and pyruvate (i).