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6bds

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==Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000204 (Compound 11f) Complex==
==Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000204 (Compound 11f) Complex==
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<StructureSection load='6bds' size='340' side='right' caption='[[6bds]], [[Resolution|resolution]] 1.53&Aring;' scene=''>
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<StructureSection load='6bds' size='340' side='right'caption='[[6bds]], [[Resolution|resolution]] 1.53&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[6bds]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Blood_fluke Blood fluke]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6BDS OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6BDS FirstGlance]. <br>
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<table><tr><td colspan='2'>[[6bds]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Schistosoma_mansoni Schistosoma mansoni]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6BDS OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6BDS FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=A3P:ADENOSINE-3-5-DIPHOSPHATE'>A3P</scene>, <scene name='pdbligand=DJ4:[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-4-[[(3~{S})-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]phenyl]methanol'>DJ4</scene></td></tr>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.53&#8491;</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">SULT-OR, Smp_089320 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=6183 Blood fluke])</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=A3P:ADENOSINE-3-5-DIPHOSPHATE'>A3P</scene>, <scene name='pdbligand=DJ4:[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-4-[[(3~{S})-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]phenyl]methanol'>DJ4</scene></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6bds FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6bds OCA], [http://pdbe.org/6bds PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6bds RCSB], [http://www.ebi.ac.uk/pdbsum/6bds PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6bds ProSAT]</span></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=6bds FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6bds OCA], [https://pdbe.org/6bds PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6bds RCSB], [https://www.ebi.ac.uk/pdbsum/6bds PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6bds ProSAT]</span></td></tr>
</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/G4VLE5_SCHMA G4VLE5_SCHMA]
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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%).
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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<ref>PMID:30344901</ref>
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==See Also==
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*[[Sulfotransferase 3D structures|Sulfotransferase 3D structures]]
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 6bds" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Blood fluke]]
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[[Category: Large Structures]]
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[[Category: Taylor, A B]]
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[[Category: Schistosoma mansoni]]
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[[Category: Drug resistance]]
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[[Category: Taylor AB]]
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[[Category: Parasite]]
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[[Category: Sulfotransferase]]
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[[Category: Transferase]]
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Current revision

Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000204 (Compound 11f) Complex

PDB ID 6bds

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