High resolution crystal structure of N-terminal domain of PEX14 from Trypanosoma brucei in complex with the fist compound with sub-micromolar trypanocidal activity

High resolution crystal structure of N-terminal domain of PEX14 from Trypanosoma brucei in complex with the fist compound with sub-micromolar trypanocidal activity Descriptor: 5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... Authors: Napolitano, V, Dawidowski, M, Kalel, V.C, Fino, R, Emmanouilidis, L, Lenhart, D, Ostertag, M, Kaiser, M, Kolonko, M, Schilebs, W, Maser, P, Tetko, I, Hadian, K, Plettenburg, O, Erdmann, R, Sattler, M, Popowicz, G.M, Dubin, G. Deposit date: 2019-09-02 Release date: 2020-01-01 Last modified: 2025-04-09 Method: X-RAY DIFFRACTION (1.2 Å) Cite: Structure-Activity Relationship in Pyrazolo[4,3-c]pyridines, First Inhibitors of PEX14-PEX5 Protein-Protein Interaction with Trypanocidal Activity. J.Med.Chem., 63, 2020

布氏锥虫（Trypanosoma brucei）PEX14蛋白N端结构域与首个具有亚微摩尔级锥虫杀灭活性的化合物结合的高分辨率晶体结构。配体描述：5-[(4-甲氧基萘-1-基)甲基]-1-[2-[(2-甲基-1-羟基丙-2-基)氨基]乙基]-N-(萘-1-基甲基)-6,7-二氢-4H-吡唑并[4,3-c]吡啶-3-甲酰胺、β-巯基乙醇、氯离子……作者：Napolitano, V、Dawidowski, M、Kalel, V.C、Fino, R、Emmanouilidis, L、Lenhart, D、Ostertag, M、Kaiser, M、Kolonko, M、Schilebs, W、Maser, P、Tetko, I、Hadian, K、Plettenburg, O、Erdmann, R、Sattler, M、Popowicz, G.M、Dubin, G。提交日期：2019-09-02；发布日期：2020-01-01；最后修改日期：2025-04-09。实验方法：X射线衍射（分辨率1.2 Å）。引用文献：《吡唑并[4,3-c]吡啶类化合物的构效关系——首个具有锥虫杀灭活性的PEX14-PEX5蛋白相互作用抑制剂》，《药物化学杂志》，2020年，第63卷。