6BDR

Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000206 (Compound 9f) Complex

6BDR の概要

• エントリーDOI: 10.2210/pdb6bdr/pdb
• 分子名称: Sulfotransferase oxamniquine resistance protein, ADENOSINE-3'-5'-DIPHOSPHATE, [4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol, ... (4 entities in total)
• 機能のキーワード: sulfotransferase, parasite, drug resistance, transferase
• 由来する生物種: Schistosoma mansoni (Blood fluke)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 31240.58

構造登録者

Taylor, A.B. (登録日: 2017-10-24, 公開日: 2018-10-03, 最終更新日: 2024-11-06)

主引用文献

Rugel, A.,Tarpley, R.S.,Lopez, A.,Menard, T.,Guzman, M.A.,Taylor, A.B.,Cao, X.,Kovalskyy, D.,Chevalier, F.D.,Anderson, T.J.C.,Hart, P.J.,LoVerde, P.T.,McHardy, S.F.
Design, Synthesis, and Characterization of Novel Small Molecules as Broad Range Antischistosomal Agents.
ACS Med Chem Lett, 9:967-973, 2018

PubMed Abstract: Schistosomiasis is a major human parasitic disease afflicting more than 250 million people, historically treated with chemotherapies praziquantel or oxamniquine. Since oxamniquine is species-specific, killing but not other schistosome species ( or ) and evidence for drug resistant strains is growing, research efforts have focused on identifying novel approaches. Guided by data from X-ray crystallographic studies and worm killing assays on oxamniquine, our structure-based drug design approach produced a robust structure-activity relationship (SAR) program that identified several new lead compounds with effective worm killing. These studies culminated in the discovery of compound , which demonstrated broad-species activity in killing (75%), (40%), and (83%).

PubMed: 30344901
DOI: 10.1021/acsmedchemlett.8b00257

実験手法

X-RAY DIFFRACTION (1.66 Å)