6gx3 - Revision history

OCA at 08:05, 29 August 2018

OCA — Wed, 29 Aug 2018 08:05:48 GMT

←Older revision		Revision as of 08:05, 29 August 2018
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	<StructureSection load='6gx3' size='340' side='right' caption='[[6gx3]], [[Resolution\|resolution]] 2.10Å' scene=''>		<StructureSection load='6gx3' size='340' side='right' caption='[[6gx3]], [[Resolution\|resolution]] 2.10Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6gx3]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6GX3 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6GX3 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6gx3]] is a 4 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=6GX3 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6GX3 FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DMF:DIMETHYLFORMAMIDE'>DMF</scene>, <scene name='pdbligand=FF2:4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamide'>FF2</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DMF:DIMETHYLFORMAMIDE'>DMF</scene>, <scene name='pdbligand=FF2:4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamide'>FF2</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">HDAC8 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=6183 Blood fluke])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Histone_deacetylase Histone deacetylase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.5.1.98 3.5.1.98] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Histone_deacetylase Histone deacetylase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.5.1.98 3.5.1.98] </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=6gx3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6gx3 OCA], [http://pdbe.org/6gx3 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6gx3 RCSB], [http://www.ebi.ac.uk/pdbsum/6gx3 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6gx3 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=6gx3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6gx3 OCA], [http://pdbe.org/6gx3 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6gx3 RCSB], [http://www.ebi.ac.uk/pdbsum/6gx3 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6gx3 ProSAT]</span></td></tr>
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	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Blood fluke]]
	[[Category: Histone deacetylase]]		[[Category: Histone deacetylase]]
	[[Category: Marek, M]]		[[Category: Marek, M]]

OCA at 16:24, 15 August 2018

OCA — Wed, 15 Aug 2018 16:24:23 GMT

←Older revision		Revision as of 16:24, 15 August 2018
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-	'''Unreleased structure'''

-	~~The entry~~ 6gx3 is ~~ON HOLD~~	+	==Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 1==
		+	<StructureSection load='6gx3' size='340' side='right' caption='[[6gx3]], [[Resolution\|resolution]] 2.10Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[6gx3]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6GX3 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6GX3 FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DMF:DIMETHYLFORMAMIDE'>DMF</scene>, <scene name='pdbligand=FF2:4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamide'>FF2</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Histone_deacetylase Histone deacetylase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.5.1.98 3.5.1.98] </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=6gx3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6gx3 OCA], [http://pdbe.org/6gx3 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6gx3 RCSB], [http://www.ebi.ac.uk/pdbsum/6gx3 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6gx3 ProSAT]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Schistosomiasis is a neglected parasitic disease that affects more than 265 million people worldwide and for which the control strategy relies on mass treatment with only one drug: praziquantel. Based on the 3-chlorobenzothiophene-2-hydroxamic acid J1075, a series of hydroxamic acids with different scaffolds were prepared as potential inhibitors of Schistosoma mansoni histone deacetylase 8 (SmHDAC8). The crystal structures of SmHDAC8 with four inhibitors provided insight into the binding mode and orientation of molecules in the binding pocket as well as the orientation of its flexible amino acid residues. The compounds were evaluated in screens for inhibitory activity against schistosome and human HDACs. The most promising compounds were further investigated for their activity toward the major human HDAC isotypes. The most potent inhibitors were additionally screened for lethality against the schistosome larval stage using a fluorescence-based assay. Two of the compounds showed significant, dose-dependent killing of the schistosome larvae and markedly impaired egg laying of adult worm pairs maintained in culture.

-	~~Authors: Shaik~~, ~~T.B~~., Marek, M., ~~Romier~~, C.	+	Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.,Bayer T, Chakrabarti A, Lancelot J, Shaik TB, Hausmann K, Melesina J, Schmidtkunz K, Marek M, Erdmann F, Schmidt M, Robaa D, Romier C, Pierce RJ, Jung M, Sippl W ChemMedChem. 2018 May 27. doi: 10.1002/cmdc.201800238. PMID:29806110<ref>PMID:29806110</ref>

-	~~Description: Crystal structure of Schistosoma mansoni HDAC8 complexed with~~ a ~~n-alkyl hydroxamate 1~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~[[Category~~: ~~Unreleased Structures]]~~	+	</div>
-	[[Category: ~~Romier, C~~]]	+	<div class="pdbe-citations 6gx3" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Histone deacetylase]]
	[[Category: Marek, M]]		[[Category: Marek, M]]
-	[[Category: Shaik, T.B]]	+	[[Category: Romier, C]]
		+	[[Category: Shaik, T B]]
		+	[[Category: Epigenetic]]
		+	[[Category: Hdac8]]
		+	[[Category: Hydrolase]]
		+	[[Category: Pathogen]]
		+	[[Category: Selective inhibitor]]

OCA: Protected "6gx3" [edit=sysop:move=sysop]

OCA — Wed, 04 Jul 2018 05:55:47 GMT

Protected "6gx3" [edit=sysop:move=sysop]

←Older revision

Revision as of 05:55, 4 July 2018

OCA: New page: '''Unreleased structure''' The entry 6gx3 is ON HOLD Authors: Shaik, T.B., Marek, M., Romier, C. Description: Crystal structure of Schistosoma mansoni HDAC8 complexed with a n-alkyl hy...

OCA — Wed, 04 Jul 2018 05:55:46 GMT

New page: '''Unreleased structure''' The entry 6gx3 is ON HOLD Authors: Shaik, T.B., Marek, M., Romier, C. Description: Crystal structure of Schistosoma mansoni HDAC8 complexed with a n-alkyl hy...

New page

'''Unreleased structure'''

The entry 6gx3 is ON HOLD

Authors: Shaik, T.B., Marek, M., Romier, C.

Description: Crystal structure of Schistosoma mansoni HDAC8 complexed with a n-alkyl hydroxamate 1
[[Category: Unreleased Structures]]
[[Category: Romier, C]]
[[Category: Marek, M]]
[[Category: Shaik, T.B]]