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. 2019 Nov 7;9:16195. doi: 10.1038/s41598-019-52618-3

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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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TbUBA1a and TbUBA1b residues interfere with binding to the (trifluoromethylthio)phenyl group of TAK-243. (A) Left: magnified view of ScUBA1 showing the interactions between P522, D547, A548 and Y551 with the fluor atoms of TAK-243, based on Misra et al., PDB 5L6J. Distances of the interactions are indicated. Human equivalent residues are given in blue; Middle: slightly tilted view to show the distance between the gatekeeper residue A548 of ScUBA1a (A560 in hUBA1) and the phenyl group of TAK-243; Right: space-fill representation of the TAK-243 binding site of ScUBA1. Graphics were generated using UCSF Chimera⁴². (B) The same as in A, for the model of TbUBA1a. The distances in the panel on the left were calculated using UCSF Chimera⁴²; The panel in the middle shows the clash between S560 of TbUBA1a and the phenyl group of TAK-243 (yellow oval). The panel on the right also shows the clash between TAK-243 and the residues of TbUBA1a due to the short distance between S560 and K531. (C) The same as in A, for the model of TbUBA1b. Distances between TbUBA1b residues and TAK-243 were calculated as in B with UCSF Chimera⁴². The panel in the middle shows the clash between T657 of TbUBA1b and the phenyl ring of TAK-243 (purple oval).