6MFE

Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000773 (Compound 11g) Complex

Summary for 6MFE

• Entry DOI: 10.2210/pdb6mfe/pdb
• Descriptor: Sulfotransferase oxamniquine resistance protein, ADENOSINE-3'-5'-DIPHOSPHATE, (2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol, ... (4 entities in total)
• Functional Keywords: sulfotransferase, parasite, drug resistance, transferase
• Biological source: Schistosoma mansoni (Blood fluke)
• Total number of polymer chains: 1
• Total formula weight: 30919.12

Authors

Taylor, A.B. (deposition date: 2018-09-10, release date: 2018-10-03, Last modification date: 2024-10-30)

Primary citation

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

Experimental method

X-RAY DIFFRACTION (1.444 Å)