5ebk - Revision history

OCA at 06:20, 5 July 2023

OCA — Wed, 05 Jul 2023 06:20:34 GMT

←Older revision		Revision as of 06:20, 5 July 2023
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	==Trypanothione reductase in complex with 6-(sec-butoxy)-2-((3-chlorophenyl)thio)pyrimidin-4-amine==		==Trypanothione reductase in complex with 6-(sec-butoxy)-2-((3-chlorophenyl)thio)pyrimidin-4-amine==
-	<StructureSection load='5ebk' size='340' side='right' caption='[[5ebk]], [[Resolution\|resolution]] 3.51Å' scene=''>	+	<StructureSection load='5ebk' size='340' side='right'caption='[[5ebk]], [[Resolution\|resolution]] 3.51Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5ebk]] is a 2 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Leiin Leiin~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5EBK OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5EBK FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5ebk]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Leishmania_infantum Leishmania infantum]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5EBK OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5EBK FirstGlance]. <br>
-	</td></tr><tr id='~~ligand~~'><td class="sblockLbl"><b>[[~~Ligand~~\|~~Ligands~~:]]</b></td><td class="sblockDat"><scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=RDS:6-SEC-BUTOXY-2-[(3-CHLOROPHENYL)SULFANYL]-4-PYRIMIDINAMINE'>RDS</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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]] 3.51Å</td></tr>
-	~~<tr~~ id~~='related'><td class~~="~~sblockLbl~~">~~<b>~~[[~~Related_structure~~\|~~Related:]]</b></td><td class="sblockDat">[[2jk6\|2jk6~~]]</td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=RDS:6-SEC-BUTOXY-2-[(3-CHLOROPHENYL)SULFANYL]-4-PYRIMIDINAMINE'>RDS</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-	<tr id='~~gene~~'><td class="sblockLbl"><b>[[~~Gene~~\|~~Gene~~:]]</b></td><td class="sblockDat"~~>TRYR, LINJ_05_0350 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&~~id=~~5671 LEIIN])</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=5ebk FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ebk OCA], [https://pdbe.org/5ebk PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5ebk RCSB], [https://www.ebi.ac.uk/pdbsum/5ebk PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5ebk ProSAT]</span></td></tr>
-	~~<tr id~~='~~activity'><td class~~=~~"sblockLbl"><b>Activity~~:~~</b~~></td><~~td class~~=~~"sblockDat"><span class~~=~~'plainlinks'>[http~~:~~//en.wikipedia.org/wiki/Trypanothione~~-~~disulfide_reductase Trypanothione~~-~~disulfide reductase], with EC number~~ [~~http://www.brenda~~-~~enzymes.info~~/~~php/result_flat.php4?ecno~~=~~1.8.1.12 1.8.1.12]~~ </~~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=5ebk FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ebk OCA], [~~http~~://pdbe.org/5ebk PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5ebk RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5ebk PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5ebk ProSAT]</span></td></tr>	+
	</table>		</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/A4HSF7_LEIIN A4HSF7_LEIIN]
	<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: ~~Leiin~~]]	+	[[Category: Large Structures]]
-	[[Category: ~~Trypanothione-disulfide reductase~~]]	+	[[Category: Leishmania infantum]]
-	[[Category: Angiulli, G]]	+	[[Category: Angiulli G]]
-	[[Category: Ilari, A]]	+	[[Category: Ilari A]]
-	~~[[Category: Oxidoreductase~~]]	+

OCA at 06:21, 1 November 2017

OCA — Wed, 01 Nov 2017 06:21:00 GMT

←Older revision		Revision as of 06:21, 1 November 2017
Line 3:		Line 3:
	<StructureSection load='5ebk' size='340' side='right' caption='[[5ebk]], [[Resolution\|resolution]] 3.51Å' scene=''>		<StructureSection load='5ebk' size='340' side='right' caption='[[5ebk]], [[Resolution\|resolution]] 3.51Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5ebk]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5EBK OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5EBK FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5ebk]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Leiin Leiin]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5EBK OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5EBK FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=RDS:6-SEC-BUTOXY-2-[(3-CHLOROPHENYL)SULFANYL]-4-PYRIMIDINAMINE'>RDS</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=RDS:6-SEC-BUTOXY-2-[(3-CHLOROPHENYL)SULFANYL]-4-PYRIMIDINAMINE'>RDS</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[2jk6\|2jk6]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[2jk6\|2jk6]]</td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">TRYR, LINJ_05_0350 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5671 LEIIN])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Trypanothione-disulfide_reductase Trypanothione-disulfide reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.8.1.12 1.8.1.12] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Trypanothione-disulfide_reductase Trypanothione-disulfide reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.8.1.12 1.8.1.12] </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=5ebk FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ebk OCA], [http://pdbe.org/5ebk PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ebk RCSB], [http://www.ebi.ac.uk/pdbsum/5ebk PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5ebk 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=5ebk FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ebk OCA], [http://pdbe.org/5ebk PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ebk RCSB], [http://www.ebi.ac.uk/pdbsum/5ebk PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5ebk ProSAT]</span></td></tr>
	</table>		</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	The study presented here aimed at identifying a new class of compounds acting against Leishmania parasites, the causative agent of Leishmaniasis. For this purpose, the thioether derivatives of our in-house library have been evaluated in whole-cell screening assays in order to determine their in vitro activity against Leishmania protozoan. Among them, promising results have been achieved with compound RDS 777 (6-(sec-butoxy)-2-((3-chlorophenyl)thio)pyrimidin-4-amine) (IC50 = 29.43 microM), which is able to impair the mechanism of the parasite defence against the reactive oxygen species by inhibiting the trypanothione reductase (TR) with high efficiency (Ki 0.25 +/- 0.18 microM). The X-ray structure of L. infantum TR in complex with RDS 777 disclosed the mechanism of action of this compound that binds to the catalytic site and engages in hydrogen bonds the residues more involved in the catalysis, namely Glu466', Cys57 and Cys52, thereby inhibiting the trypanothione binding and avoiding its reduction.
		+
		+	Inhibition of Leishmania infantum trypanothione reductase by diaryl sulfide derivatives.,Saccoliti F, Angiulli G, Pupo G, Pescatori L, Madia VN, Messore A, Colotti G, Fiorillo A, Scipione L, Gramiccia M, Di Muccio T, Di Santo R, Costi R, Ilari A J Enzyme Inhib Med Chem. 2017 Dec;32(1):304-310. doi:, 10.1080/14756366.2016.1250755. PMID:28098499<ref>PMID:28098499</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 5ebk" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Trypanothione reductase\|Trypanothione reductase]]
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Leiin]]
	[[Category: Trypanothione-disulfide reductase]]		[[Category: Trypanothione-disulfide reductase]]
	[[Category: Angiulli, G]]		[[Category: Angiulli, G]]
	[[Category: Ilari, A]]		[[Category: Ilari, A]]
	[[Category: Oxidoreductase]]		[[Category: Oxidoreductase]]

OCA at 18:39, 26 October 2016

OCA — Wed, 26 Oct 2016 18:39:31 GMT

←Older revision		Revision as of 18:39, 26 October 2016
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-	'''Unreleased structure'''

-	~~The entry 5ebk is ON HOLD until Paper Publication~~	+	==Trypanothione reductase in complex with 6-(sec-butoxy)-2-((3-chlorophenyl)thio)pyrimidin-4-amine==
-		+	<StructureSection load='5ebk' size='340' side='right' caption='[[5ebk]], [[Resolution\|resolution]] 3.51Å' scene=''>
-	~~Authors: Ilari, A., Angiulli, G.~~	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>[[5ebk]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5EBK OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5EBK FirstGlance]. <br>
-	~~Description:~~ Trypanothione reductase in complex with 6-(sec-butoxy)-2-((3-chlorophenyl)thio)pyrimidin-4-amine	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=RDS:6-SEC-BUTOXY-2-[(3-CHLOROPHENYL)SULFANYL]-4-PYRIMIDINAMINE'>RDS</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-	[[Category: ~~Unreleased Structures~~]]	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[2jk6\|2jk6]]</td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Trypanothione-disulfide_reductase Trypanothione-disulfide reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.8.1.12 1.8.1.12] </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=5ebk FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ebk OCA], [http://pdbe.org/5ebk PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ebk RCSB], [http://www.ebi.ac.uk/pdbsum/5ebk PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5ebk ProSAT]</span></td></tr>
		+	</table>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Trypanothione-disulfide reductase]]
	[[Category: Angiulli, G]]		[[Category: Angiulli, G]]
	[[Category: Ilari, A]]		[[Category: Ilari, A]]
		+	[[Category: Oxidoreductase]]

OCA at 11:47, 16 December 2015

OCA — Wed, 16 Dec 2015 11:47:05 GMT

←Older revision		Revision as of 11:47, 16 December 2015
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	'''Unreleased structure'''		'''Unreleased structure'''

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

	Authors: Ilari, A., Angiulli, G.		Authors: Ilari, A., Angiulli, G.

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

OCA — Tue, 01 Dec 2015 02:36:19 GMT

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

←Older revision

Revision as of 02:36, 1 December 2015

OCA: New page: '''Unreleased structure''' The entry 5ebk is ON HOLD Authors: Ilari, A., Angiulli, G. Description: Trypanothione reductase in complex with 6-(sec-butoxy)-2-((3-chlorophenyl)thio)pyrimi...

OCA — Tue, 01 Dec 2015 02:36:18 GMT

New page: '''Unreleased structure''' The entry 5ebk is ON HOLD Authors: Ilari, A., Angiulli, G. Description: Trypanothione reductase in complex with 6-(sec-butoxy)-2-((3-chlorophenyl)thio)pyrimi...

New page

'''Unreleased structure'''

The entry 5ebk is ON HOLD

Authors: Ilari, A., Angiulli, G.

Description: Trypanothione reductase in complex with 6-(sec-butoxy)-2-((3-chlorophenyl)thio)pyrimidin-4-amine
[[Category: Unreleased Structures]]
[[Category: Angiulli, G]]
[[Category: Ilari, A]]