6bdq | pdb_00006bdq

Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000074 (Compound 10a) Complex

spinqualitylabelsall models 6bdq, resolution 1.83Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 6bdq is a 1 chain structure with sequence from Blood fluke. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: A3P, DE7 NonStd Res: SME Gene: SULT-OR, Smp_089320 (Blood fluke) Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed 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 Schistosoma mansoni but not other schistosome species (S. haematobium or S. japonicum) 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 Schistosoma 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 12a, which demonstrated broad-species activity in killing S. mansoni (75%), S. haematobium (40%), and S. japonicum (83%). Design, Synthesis, and Characterization of Novel Small Molecules as Broad Range Antischistosomal Agents.,Rugel A, Tarpley RS, Lopez A, Menard T, Guzman MA, Taylor AB, Cao X, Kovalskyy D, Chevalier FD, Anderson TJC, Hart PJ, LoVerde PT, McHardy SF ACS Med Chem Lett. 2018 Sep 14;9(10):967-973. doi:, 10.1021/acsmedchemlett.8b00257. eCollection 2018 Oct 11. PMID:30344901 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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