6BDS
Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000204 (Compound 11f) Complex
Summary for 6BDS
| Entry DOI | 10.2210/pdb6bds/pdb |
| Descriptor | Sulfotransferase oxamniquine resistance protein, ADENOSINE-3'-5'-DIPHOSPHATE, (2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)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 | 31194.52 |
| Authors | Taylor, A.B. (deposition date: 2017-10-24, release date: 2018-10-03, Last modification date: 2024-05-01) |
| 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 Cited by 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: 30344901DOI: 10.1021/acsmedchemlett.8b00257 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.53 Å) |
Structure validation
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