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. 2021 Jun 25;11:13317. doi: 10.1038/s41598-021-91747-6

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© The Author(s) 2021

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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/.

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Active site and docking of 6 ANPs with T. brucei APRT1. (a) The crystal structure of the T.brucei APRT1.adenine.ribose-5-phosphate.PP_i.Mg²⁺ complex (PDB code 5VN4). (b–g) The six compounds with K_i values < 22 μM (3a, 9a, 9d, 9g, 17 and 22, Table 1) docked into this structure. In all docked structures, the adenine base fills the purine binding pocket and makes three hydrogen bonds with the enzyme. The attachments either fill or partially fill the 5-phosphate binding pocket (near E120) or the pyrophosphate binding pocket (near R82). Images were drawn using PyMOL 2.4⁴⁹.