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==Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000071 (Compound 9c) Complex== | ==Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000071 (Compound 9c) Complex== | ||
<StructureSection load='6bdp' size='340' side='right' caption='[[6bdp]], [[Resolution|resolution]] 1.43Å' scene=''> | <StructureSection load='6bdp' size='340' side='right'caption='[[6bdp]], [[Resolution|resolution]] 1.43Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[6bdp]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6BDP OCA]. For a <b>guided tour on the structure components</b> use [ | <table><tr><td colspan='2'>[[6bdp]] 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=6BDP OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6BDP FirstGlance]. <br> | ||
</td></tr><tr id=' | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.43Å</td></tr> | ||
<tr id=' | <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=CAS:S-(DIMETHYLARSENIC)CYSTEINE'>CAS</scene>, <scene name='pdbligand=DE4:[2-nitro-4-[[(3~{R})-1-(phenylmethyl)pyrrolidin-3-yl]amino]phenyl]methanol'>DE4</scene></td></tr> | ||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[ | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=6bdp FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6bdp OCA], [https://pdbe.org/6bdp PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6bdp RCSB], [https://www.ebi.ac.uk/pdbsum/6bdp PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6bdp ProSAT]</span></td></tr> | ||
</table> | </table> | ||
== Function == | |||
[https://www.uniprot.org/uniprot/G4VLE5_SCHMA G4VLE5_SCHMA] | |||
<div style="background-color:#fffaf0;"> | |||
== 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<ref>PMID:30344901</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
</div> | |||
<div class="pdbe-citations 6bdp" style="background-color:#fffaf0;"></div> | |||
==See Also== | |||
*[[Sulfotransferase 3D structures|Sulfotransferase 3D structures]] | |||
== References == | |||
<references/> | |||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: | [[Category: Large Structures]] | ||
[[Category: | [[Category: Schistosoma mansoni]] | ||
[[Category: | [[Category: Taylor AB]] | ||
Latest revision as of 10:50, 17 October 2024
Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000071 (Compound 9c) ComplexSchistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000071 (Compound 9c) Complex
Structural highlights
FunctionPublication Abstract from PubMedSchistosomiasis 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[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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