5ogq - Revision history

OCA at 16:49, 13 December 2023

2023-12-13T16:49:48Z

←Older revision		Revision as of 16:49, 13 December 2023
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	<StructureSection load='5ogq' size='340' side='right'caption='[[5ogq]], [[Resolution\|resolution]] 1.91Å' scene=''>		<StructureSection load='5ogq' size='340' side='right'caption='[[5ogq]], [[Resolution\|resolution]] 1.91Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5ogq]] is a 3 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=5OGQ OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=5OGQ FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5ogq]] is a 3 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=5OGQ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5OGQ FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=9U8:ethyl+1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate'>9U8</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>~~</td></tr>~~	+	</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models\|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution\|Resolution]] 1.91Å</td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3s3q\|3s3q]], [[3s3r\|3s3r]], [[3qsd\|3qsd]], [[4i07\|4i07]], [[4i05\|4i05]], [[4i04\|4i04]]</div></td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=9U8:ethyl+1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate'>9U8</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cb1.1, Smp_103610 ([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'>[https://proteopedia.org/fgij/fg.htm?mol=5ogq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ogq OCA], [https://pdbe.org/5ogq PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5ogq RCSB], [https://www.ebi.ac.uk/pdbsum/5ogq PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5ogq ProSAT]</span></td></tr>
-	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://proteopedia.org/fgij/fg.htm?mol=5ogq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ogq OCA], [~~http~~://pdbe.org/5ogq PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5ogq RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5ogq PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5ogq ProSAT]</span></td></tr>	+
	</table>		</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/Q8MNY2_SCHMA Q8MNY2_SCHMA]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
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	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Blood fluke]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Brynda, J]]	+	[[Category: Schistosoma mansoni]]
-	[[Category: Jilkova, A]]	+	[[Category: Brynda J]]
-	[[Category: Mares, M]]	+	[[Category: Jilkova A]]
-	[[Category: Rezacova, P]]	+	[[Category: Mares M]]
-	~~[[Category: Hydrolase]]~~	+	[[Category: Rezacova P]]
-	~~[[Category: Inhibitor]]~~	+
-	~~[[Category: Parasite]]~~	+
-	~~[[Category: Protease]]~~	+
-	~~[[Category: Vinyl sulfone~~]]	+

OCA at 06:50, 30 December 2020

2020-12-30T06:50:52Z

←Older revision		Revision as of 06:50, 30 December 2020
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	==Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR391 inhibitor==		==Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR391 inhibitor==
-	<StructureSection load='5ogq' size='340' side='right'caption='[[5ogq]]' scene=''>	+	<StructureSection load='5ogq' size='340' side='right'caption='[[5ogq]], [[Resolution\|resolution]] 1.91Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5OGQ OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=5OGQ FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5ogq]] is a 3 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=5OGQ OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=5OGQ FirstGlance]. <br>
-	</td></tr><tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=5ogq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ogq OCA], [http://pdbe.org/5ogq PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ogq RCSB], [http://www.ebi.ac.uk/pdbsum/5ogq PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5ogq ProSAT]</span></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=9U8:ethyl+1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate'>9U8</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3s3q\|3s3q]], [[3s3r\|3s3r]], [[3qsd\|3qsd]], [[4i07\|4i07]], [[4i05\|4i05]], [[4i04\|4i04]]</div></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cb1.1, Smp_103610 ([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://proteopedia.org/fgij/fg.htm?mol=5ogq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ogq OCA], [http://pdbe.org/5ogq PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ogq RCSB], [http://www.ebi.ac.uk/pdbsum/5ogq PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5ogq ProSAT]</span></td></tr>
	</table>		</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Schistosomiasis, a parasitic disease caused by blood flukes of the genus Schistosoma, is a global health problem with over 200 million people infected. Treatment relies on just one drug, and new chemotherapies are needed. Schistosoma mansoni cathepsin B1 (SmCB1) is a critical peptidase for the digestion of host blood proteins and a validated drug target. We screened a library of peptidomimetic vinyl sulfones against SmCB1 and identified the most potent SmCB1 inhibitors reported to date that are active in the subnanomolar range with second order rate constants (k2nd) of approximately 2 x 10(5) M(-1) s(-1). High resolution crystal structures of the two best inhibitors in complex with SmCB1 were determined. Quantum chemical calculations of their respective binding modes identified critical hot spot interactions in the S1' and S2 subsites. The most potent inhibitor targets the S1' subsite with an N-hydroxysulfonic amide moiety and displays favorable functional properties, including bioactivity against the pathogen, selectivity for SmCB1 over human cathepsin B, and reasonable metabolic stability. Our results provide structural insights for the rational design of next-generation SmCB1 inhibitors as potential drugs to treat schistosomiasis.
		+
		+	Druggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors.,Jilkova A, Rubesova P, Fanfrlik J, Fajtova P, Rezacova P, Brynda J, Lepsik M, Mertlikova-Kaiserova H, Emal CD, Renslo AR, Roush WR, Horn M, Caffrey CR, Mares M ACS Infect Dis. 2020 Nov 11. doi: 10.1021/acsinfecdis.0c00501. PMID:33175511<ref>PMID:33175511</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 5ogq" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Blood fluke]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Brynda J]]	+	[[Category: Brynda, J]]
-	[[Category: Jilkova A]]	+	[[Category: Jilkova, A]]
-	[[Category: Mares M]]	+	[[Category: Mares, M]]
-	[[Category: Rezacova P]]	+	[[Category: Rezacova, P]]
		+	[[Category: Hydrolase]]
		+	[[Category: Inhibitor]]
		+	[[Category: Parasite]]
		+	[[Category: Protease]]
		+	[[Category: Vinyl sulfone]]

OCA at 12:23, 26 August 2020

2020-08-26T12:23:27Z

←Older revision		Revision as of 12:23, 26 August 2020
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-	'''Unreleased structure'''

-	~~The entry~~ 5ogq is ~~ON HOLD until Paper Publication~~	+	==Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR391 inhibitor==
-		+	<StructureSection load='5ogq' size='340' side='right'caption='[[5ogq]]' scene=''>
-	~~Authors~~:	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5OGQ OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=5OGQ FirstGlance]. <br>
-	~~Description~~:	+	</td></tr><tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=5ogq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ogq OCA], [http://pdbe.org/5ogq PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ogq RCSB], [http://www.ebi.ac.uk/pdbsum/5ogq PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5ogq ProSAT]</span></td></tr>
-	[[Category: ~~Unreleased Structures~~]]	+	</table>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Brynda J]]
		+	[[Category: Jilkova A]]
		+	[[Category: Mares M]]
		+	[[Category: Rezacova P]]

OCA at 06:14, 14 November 2018

2018-11-14T06:14:46Z

←Older revision		Revision as of 06:14, 14 November 2018
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	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 5ogq is ON HOLD	+	The entry 5ogq is ON HOLD until Paper Publication

	Authors:		Authors:

OCA at 04:01, 24 October 2018

2018-10-24T04:01:21Z

←Older revision		Revision as of 04:01, 24 October 2018
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	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 5ogq is ON HOLD ~~until Paper Publication~~	+	The entry 5ogq is ON HOLD

	Authors:		Authors:

OCA: Protected "5ogq" [edit=sysop:move=sysop]

2017-09-27T12:25:07Z

Protected "5ogq" [edit=sysop:move=sysop]

←Older revision

Revision as of 12:25, 27 September 2017

OCA: New page: '''Unreleased structure''' The entry 5ogq is ON HOLD until Paper Publication Authors: Description: Category: Unreleased Structures

2017-09-27T12:25:06Z

New page: '''Unreleased structure''' The entry 5ogq is ON HOLD until Paper Publication Authors: Description: Category: Unreleased Structures

New page

'''Unreleased structure'''

The entry 5ogq is ON HOLD until Paper Publication

Authors:

Description:
[[Category: Unreleased Structures]]