6zlb - Revision history

OCA at 11:54, 1 February 2024

OCA — Thu, 01 Feb 2024 11:54:06 GMT

←Older revision		Revision as of 11:54, 1 February 2024
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	<StructureSection load='6zlb' size='340' side='right'caption='[[6zlb]], [[Resolution\|resolution]] 1.90Å' scene=''>		<StructureSection load='6zlb' size='340' side='right'caption='[[6zlb]], [[Resolution\|resolution]] 1.90Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6zlb]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/~~Blood_fluke Blood fluke~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6ZLB OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6ZLB FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6zlb]] 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=6ZLB OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6ZLB FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=FXK:1~{H}-indol-3-ylmethanol'>FXK</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=PGE:TRIETHYLENE+GLYCOL'>PGE</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]] 1.9Å</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Smp_048430 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=6183 Blood fluke])</td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=FXK:1~{H}-indol-3-ylmethanol'>FXK</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=PGE:TRIETHYLENE+GLYCOL'>PGE</scene></td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Thioredoxin-disulfide_reductase Thioredoxin-disulfide reductase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.8.1.9 1.8.1.9] </span></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=6zlb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6zlb OCA], [https://pdbe.org/6zlb PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6zlb RCSB], [https://www.ebi.ac.uk/pdbsum/6zlb PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6zlb ProSAT]</span></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=6zlb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6zlb OCA], [https://pdbe.org/6zlb PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6zlb RCSB], [https://www.ebi.ac.uk/pdbsum/6zlb PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6zlb ProSAT]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/A0A3Q0KFL1_SCHMA A0A3Q0KFL1_SCHMA]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 18:		Line 19:
	</div>		</div>
	<div class="pdbe-citations 6zlb" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 6zlb" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Thioredoxin Glutathione Reductase\|Thioredoxin Glutathione Reductase]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Blood fluke]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Thioredoxin-disulfide reductase~~]]	+	[[Category: Schistosoma mansoni]]
-	[[Category: Angelucci, F]]	+	[[Category: Angelucci F]]
-	[[Category: Fata, F]]	+	[[Category: Fata F]]
-	[[Category: Silvestri, I]]	+	[[Category: Silvestri I]]
-	[[Category: Williams~~, D L]]~~	+	[[Category: Williams DL]]
-	~~[[Category: Fragment binding]]~~	+
-	~~[[Category: Inhibitor]]~~	+
-	~~[[Category: Protein binding]]~~	+
-	~~[[Category: Redox enzyme]]~~	+
-	~~[[Category: Secondary site~~]]	+

OCA at 09:09, 21 July 2021

OCA — Wed, 21 Jul 2021 09:09:40 GMT

←Older revision		Revision as of 09:09, 21 July 2021
Line 1:		Line 1:

	==Thioredoxin glutathione reductase from Schistosoma mansoni in complex with Indole-3-carbinol==		==Thioredoxin glutathione reductase from Schistosoma mansoni in complex with Indole-3-carbinol==
-	<StructureSection load='6zlb' size='340' side='right'caption='[[6zlb]]' scene=''>	+	<StructureSection load='6zlb' size='340' side='right'caption='[[6zlb]], [[Resolution\|resolution]] 1.90Å' 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=6ZLB OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6ZLB FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6zlb]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Blood_fluke Blood fluke]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6ZLB OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6ZLB FirstGlance]. <br>
-	</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=6zlb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6zlb OCA], [https://pdbe.org/6zlb PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6zlb RCSB], [https://www.ebi.ac.uk/pdbsum/6zlb PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6zlb 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=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=FXK:1~{H}-indol-3-ylmethanol'>FXK</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=PGE:TRIETHYLENE+GLYCOL'>PGE</scene></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Smp_048430 ([https://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'>[https://en.wikipedia.org/wiki/Thioredoxin-disulfide_reductase Thioredoxin-disulfide reductase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.8.1.9 1.8.1.9] </span></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=6zlb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6zlb OCA], [https://pdbe.org/6zlb PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6zlb RCSB], [https://www.ebi.ac.uk/pdbsum/6zlb PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6zlb ProSAT]</span></td></tr>
	</table>		</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Fragment screening is a powerful drug discovery approach particularly useful for enzymes difficult to inhibit selectively, such as the thiol/selenol-dependent thioredoxin reductases (TrxRs), which are essential and druggable in several infectious diseases. Several known inhibitors are reactive electrophiles targeting the selenocysteine-containing C-terminus and thus often suffering from off-target reactivity in vivo. The lack of structural information on the interaction modalities of the C-terminus-targeting inhibitors, due to the high mobility of this domain and the lack of alternative druggable sites, prevents the development of selective inhibitors for TrxRs. In this work, fragments selected from actives identified in a large screen carried out against Thioredoxin Glutathione Reductase from Schistosoma mansoni (SmTGR) were probed by X-ray crystallography. SmTGR is one of the most promising drug targets for schistosomiasis, a devastating, neglected disease. Utilizing a multicrystal method to analyze electron density maps, structural analysis, and functional studies, three binding sites were characterized in SmTGR: two sites are close to or partially superposable with the NADPH binding site, while the third one is found between two symmetry related SmTGR subunits of the crystal lattice. Surprisingly, one compound bound to this latter site stabilizes, through allosteric effects mediated by the so-called guiding bar residues, the crucial redox active C-terminus of SmTGR, making it finally visible at high resolution. These results further promote fragments as small molecule probes for investigating functional aspects of the target protein, exemplified by the allosteric effect on the C-terminus, and providing fundamental chemical information exploitable in drug discovery.
		+
		+	Probing the Surface of a Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments.,Fata F, Silvestri I, Ardini M, Ippoliti R, Di Leandro L, Demitri N, Polentarutti M, Di Matteo A, Lyu H, Thatcher GRJ, Petukhov PA, Williams DL, Angelucci F ACS Infect Dis. 2021 May 5. doi: 10.1021/acsinfecdis.0c00909. PMID:33950676<ref>PMID:33950676</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 6zlb" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Blood fluke]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Angelucci F]]	+	[[Category: Thioredoxin-disulfide reductase]]
-	[[Category: Fata F]]	+	[[Category: Angelucci, F]]
-	[[Category: Silvestri I]]	+	[[Category: Fata, F]]
-	[[Category: Williams DL]]	+	[[Category: Silvestri, I]]
		+	[[Category: Williams, D L]]
		+	[[Category: Fragment binding]]
		+	[[Category: Inhibitor]]
		+	[[Category: Protein binding]]
		+	[[Category: Redox enzyme]]
		+	[[Category: Secondary site]]

OCA at 10:07, 19 May 2021

OCA — Wed, 19 May 2021 10:07:15 GMT

←Older revision		Revision as of 10:07, 19 May 2021
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 6zlb is ~~ON HOLD until Paper Publication~~	+	==Thioredoxin glutathione reductase from Schistosoma mansoni in complex with Indole-3-carbinol==
-		+	<StructureSection load='6zlb' size='340' side='right'caption='[[6zlb]]' scene=''>
-	~~Authors~~:	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6ZLB OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6ZLB FirstGlance]. <br>
-	~~Description~~:	+	</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=6zlb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6zlb OCA], [https://pdbe.org/6zlb PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6zlb RCSB], [https://www.ebi.ac.uk/pdbsum/6zlb PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6zlb ProSAT]</span></td></tr>
-	[[Category: ~~Unreleased Structures~~]]	+	</table>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Angelucci F]]
		+	[[Category: Fata F]]
		+	[[Category: Silvestri I]]
		+	[[Category: Williams DL]]

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

OCA — Wed, 08 Jul 2020 11:17:41 GMT

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

←Older revision

Revision as of 11:17, 8 July 2020

OCA: New page: '''Unreleased structure''' The entry 6zlb is ON HOLD until Paper Publication Authors: Description: Category: Unreleased Structures

OCA — Wed, 08 Jul 2020 11:17:40 GMT

New page: '''Unreleased structure''' The entry 6zlb is ON HOLD until Paper Publication Authors: Description: Category: Unreleased Structures

New page

'''Unreleased structure'''

The entry 6zlb is ON HOLD until Paper Publication

Authors:

Description:
[[Category: Unreleased Structures]]