6bdp: Difference between revisions
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<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 [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6BDP FirstGlance]. <br> | <table><tr><td colspan='2'>[[6bdp]] 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=6BDP OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6BDP 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=DE4:[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-4-[[(3~{R})-1-(phenylmethyl)pyrrolidin-3-yl]amino]phenyl]methanol'>DE4</scene></td></tr> | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=A3P:ADENOSINE-3-5-DIPHOSPHATE'>A3P</scene>, <scene name='pdbligand=DE4:[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-4-[[(3~{R})-1-(phenylmethyl)pyrrolidin-3-yl]amino]phenyl]methanol'>DE4</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=6bdp FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6bdp OCA], [http://pdbe.org/6bdp PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6bdp RCSB], [http://www.ebi.ac.uk/pdbsum/6bdp PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6bdp 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=6bdp FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6bdp OCA], [http://pdbe.org/6bdp PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6bdp RCSB], [http://www.ebi.ac.uk/pdbsum/6bdp PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6bdp 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 6bdp" 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-0000071 (Compound 9c) ComplexSchistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000071 (Compound 9c) 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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