6bdr: Difference between revisions
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<StructureSection load='6bdr' size='340' side='right' caption='[[6bdr]], [[Resolution|resolution]] 1.66Å' scene=''> | <StructureSection load='6bdr' size='340' side='right' caption='[[6bdr]], [[Resolution|resolution]] 1.66Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[6bdr]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6BDR OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6BDR FirstGlance]. <br> | <table><tr><td colspan='2'>[[6bdr]] 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=6BDR OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6BDR FirstGlance]. <br> | ||
</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=DF7:[4-[[(3~{R})-1-(1~{H}-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methanol'>DF7</scene></td></tr> | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=A3P:ADENOSINE-3-5-DIPHOSPHATE'>A3P</scene>, <scene name='pdbligand=DF7:[4-[[(3~{R})-1-(1~{H}-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methanol'>DF7</scene></td></tr> | ||
<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=CAS:S-(DIMETHYLARSENIC)CYSTEINE'>CAS</scene></td></tr> | <tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=CAS:S-(DIMETHYLARSENIC)CYSTEINE'>CAS</scene></td></tr> | ||
<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> | |||
<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=6bdr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6bdr OCA], [http://pdbe.org/6bdr PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6bdr RCSB], [http://www.ebi.ac.uk/pdbsum/6bdr PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6bdr ProSAT]</span></td></tr> | <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=6bdr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6bdr OCA], [http://pdbe.org/6bdr PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6bdr RCSB], [http://www.ebi.ac.uk/pdbsum/6bdr PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6bdr ProSAT]</span></td></tr> | ||
</table> | </table> | ||
<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 6bdr" style="background-color:#fffaf0;"></div> | |||
== References == | |||
<references/> | |||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: Blood fluke]] | |||
[[Category: Taylor, A B]] | [[Category: Taylor, A B]] | ||
[[Category: Drug resistance]] | [[Category: Drug resistance]] | ||
Revision as of 15:39, 7 November 2018
Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000206 (Compound 9f) ComplexSchistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000206 (Compound 9f) Complex
Structural highlights
Publication 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. References
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