3ruo - Revision history

OCA at 12:38, 14 March 2024

OCA — Thu, 14 Mar 2024 12:38:14 GMT

←Older revision		Revision as of 12:38, 14 March 2024
Line 3:		Line 3:
	<StructureSection load='3ruo' size='340' side='right'caption='[[3ruo]], [[Resolution\|resolution]] 1.50Å' scene=''>		<StructureSection load='3ruo' size='340' side='right'caption='[[3ruo]], [[Resolution\|resolution]] 1.50Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3ruo]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/~~Enterovirus_b~~ Enterovirus b]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3RUO OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3RUO FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3ruo]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Enterovirus_B Enterovirus B]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3RUO OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3RUO FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=AG7:4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC+ACID+ETHYL+ESTER'>AG7</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</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]] 1.5Å</td></tr>
-	~~<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3q3x\|3q3x]], [[3q3y\|3q3y]]</div></td></tr>~~	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=AG7:4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC+ACID+ETHYL+ESTER'>AG7</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">3C ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=138949 Enterovirus B])</td></tr>	+
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Picornain_3C Picornain 3C], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.28 3.4.22.28] </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=3ruo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ruo OCA], [https://pdbe.org/3ruo PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3ruo RCSB], [https://www.ebi.ac.uk/pdbsum/3ruo PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3ruo 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=3ruo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ruo OCA], [https://pdbe.org/3ruo PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3ruo RCSB], [https://www.ebi.ac.uk/pdbsum/3ruo PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3ruo ProSAT]</span></td></tr>
	</table>		</table>
-	~~<div style~~=~~"background-color:#fffaf0;">~~	+	== Function ==
-	=~~= Publication Abstract from PubMed~~ ==	+	[https://www.uniprot.org/uniprot/Q5DSM6_9ENTO Q5DSM6_9ENTO]
-	The Enteroviruses genus of the Picornaviridae family is abundant with common human pathogens that belong to rhinoviruses (HRVs) and enteroviruses (EVs), including diverse echo-, coxsackie- and polio- viruses. They cause a wide spectrum of clinical manifestations ranging from asymptomatic to severe diseases with neurological and/or cardiac manifestations. Pandemic outbreaks of EVs may be accompanied with meningitis and/or paralysis and can be fatal. However, there is no effective prophylaxis or antiviral treatment available against most EVs. The EV RNA genome directs the synthesis of a single polyprotein that is auto-catalytically processed into mature proteins by the 3C protease at Gln downward arrowGly sites, with narrow conserved substrate specificity. These cleavages are essential for virus replication, making 3C(pro) an excellent target for antivirus drug development. In this study, we report the first crystal structures of the 3C(pro) from an enterovirus B, EV-93, a recently identified pathogen, alone and in complex with the anti-HRV molecules Compound 1 (AG7404) and Rupintrivir (AG7088), at 1.9, 1.3 and 1.5-A resolution, respectively. The EV-93 3C(pro) adopts a chymotrypsin-like fold with a canonically configured oxyanion hole and a substrate binding pocket similar to that of rhino-, coxsackie- and poliovirus 3C proteases. We show that Compound 1 and Rupintrivir are both active against EV-93 in infected cells, and inhibit the proteolytic activity of EV-93 3C(pro) in vitro. These results provide a framework for further structure-guided optimization of the tested compounds to produce antiviral drugs against a broad range of EV species.	+
-		+
-	Structural basis for antiviral inhibition of the main protease 3C from human enterovirus 93.,Costenaro L, Kaczmarska Z, Arnan C, Janowski R, Coutard B, Sola M, Gorbalenya AE, Norder H, Canard B, Coll M J Virol. 2011 Aug 10. PMID:~~21835784<ref>PMID:21835784<~~/~~ref>~~	+
-		+
-	~~From MEDLINE®~~/~~PubMed®, a database of the U~~.S. ~~National Library of Medicine.<br>~~	+
-	</~~div>~~	+
-	~~<div class="pdbe-citations 3ruo" style="background-color:#fffaf0;"><~~/~~div>~~	+

	==See Also==		==See Also==
	*[[Virus protease 3D structures\|Virus protease 3D structures]]		*[[Virus protease 3D structures\|Virus protease 3D structures]]
-	== References ==
-	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Enterovirus b]]	+	[[Category: Enterovirus B]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	~~[[Category: Picornain 3C]]~~	+	[[Category: Canard B]]
-	[[Category: Canard, B]]	+	[[Category: Coll M]]
-	[[Category: Coll, M]]	+	[[Category: Costenaro L]]
-	[[Category: Costenaro, L]]	+	[[Category: Coutard B]]
-	[[Category: Coutard, B]]	+	[[Category: Janowski R]]
-	[[Category: Janowski, R]]	+	[[Category: Kaczmarska Z]]
-	[[Category: Kaczmarska, Z]]	+	[[Category: Norder H]]
-	[[Category: Norder, H]]	+
-	~~[[Category: Covalently bound inhibitor]]~~	+
-	~~[[Category: Cysteine trypsin-like protease]]~~	+
-	~~[[Category: Hydrolase-hydrolase inhibitor complex~~]]	+

OCA at 10:25, 22 June 2022

OCA — Wed, 22 Jun 2022 10:25:58 GMT

←Older revision		Revision as of 10:25, 22 June 2022
Line 1:		Line 1:

	==Complex structure of HevB EV93 main protease 3C with Rupintrivir (AG7088)==		==Complex structure of HevB EV93 main protease 3C with Rupintrivir (AG7088)==
-	<StructureSection load='3ruo' size='340' side='right' caption='[[3ruo]], [[Resolution\|resolution]] 1.50Å' scene=''>	+	<StructureSection load='3ruo' size='340' side='right'caption='[[3ruo]], [[Resolution\|resolution]] 1.50Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3ruo]] is a 2 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/Enterovirus_b Enterovirus b]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3RUO OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=3RUO FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3ruo]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Enterovirus_b Enterovirus b]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3RUO OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3RUO FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=AG7:4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC+ACID+ETHYL+ESTER'>AG7</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=AG7:4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC+ACID+ETHYL+ESTER'>AG7</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3q3x\|3q3x]], [[3q3y\|3q3y]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3q3x\|3q3x]], [[3q3y\|3q3y]]</div></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">3C ([~~http~~://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=138949 Enterovirus B])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">3C ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=138949 Enterovirus B])</td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://en.wikipedia.org/wiki/Picornain_3C Picornain 3C], with EC number [~~http~~://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.28 3.4.22.28] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Picornain_3C Picornain 3C], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.28 3.4.22.28] </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=3ruo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ruo OCA], [~~http~~://pdbe.org/3ruo PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=3ruo RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/3ruo PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=3ruo 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=3ruo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ruo OCA], [https://pdbe.org/3ruo PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3ruo RCSB], [https://www.ebi.ac.uk/pdbsum/3ruo PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3ruo ProSAT]</span></td></tr>
	</table>		</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
Line 21:		Line 21:

	==See Also==		==See Also==
-	*[[3C protease\|3C protease]]	+	*[[Virus protease 3D structures\|Virus protease 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 27:		Line 27:
	</StructureSection>		</StructureSection>
	[[Category: Enterovirus b]]		[[Category: Enterovirus b]]
		+	[[Category: Large Structures]]
	[[Category: Picornain 3C]]		[[Category: Picornain 3C]]
	[[Category: Canard, B]]		[[Category: Canard, B]]

OCA at 11:43, 11 August 2016

OCA — Thu, 11 Aug 2016 11:43:53 GMT

←Older revision		Revision as of 11:43, 11 August 2016
Line 1:		Line 1:
		+
	==Complex structure of HevB EV93 main protease 3C with Rupintrivir (AG7088)==		==Complex structure of HevB EV93 main protease 3C with Rupintrivir (AG7088)==
	<StructureSection load='3ruo' size='340' side='right' caption='[[3ruo]], [[Resolution\|resolution]] 1.50Å' scene=''>		<StructureSection load='3ruo' size='340' side='right' caption='[[3ruo]], [[Resolution\|resolution]] 1.50Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3ruo]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Human_enterovirus_b Human enterovirus~~ b]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3RUO OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3RUO FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3ruo]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Enterovirus_b Enterovirus b]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3RUO OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3RUO FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=AG7:4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC+ACID+ETHYL+ESTER'>AG7</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=AG7:4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC+ACID+ETHYL+ESTER'>AG7</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3q3x\|3q3x]], [[3q3y\|3q3y]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3q3x\|3q3x]], [[3q3y\|3q3y]]</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">3C ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=138949 ~~Human enterovirus~~ B])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">3C ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=138949 Enterovirus B])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Picornain_3C Picornain 3C], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.28 3.4.22.28] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Picornain_3C Picornain 3C], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.28 3.4.22.28] </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=3ruo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ruo OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3ruo RCSB], [http://www.ebi.ac.uk/pdbsum/3ruo PDBsum]</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=3ruo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ruo OCA], [http://pdbe.org/3ruo PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3ruo RCSB], [http://www.ebi.ac.uk/pdbsum/3ruo PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3ruo ProSAT]</span></td></tr>
	</table>		</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
Line 17:		Line 18:
	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	</div>		</div>
		+	<div class="pdbe-citations 3ruo" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[3C protease\|3C protease]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Human enterovirus~~ b]]	+	[[Category: Enterovirus b]]
	[[Category: Picornain 3C]]		[[Category: Picornain 3C]]
	[[Category: Canard, B]]		[[Category: Canard, B]]

OCA at 10:30, 4 January 2015

OCA — Sun, 04 Jan 2015 10:30:00 GMT

←Older revision		Revision as of 10:30, 4 January 2015
Line 3:		Line 3:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[3ruo]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human_enterovirus_b Human enterovirus b]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3RUO OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3RUO FirstGlance]. <br>		<table><tr><td colspan='2'>[[3ruo]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human_enterovirus_b Human enterovirus b]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3RUO OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3RUO FirstGlance]. <br>
-	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=AG7:4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC+ACID+ETHYL+ESTER'>AG7</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene><br>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=AG7:4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC+ACID+ETHYL+ESTER'>AG7</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>
-	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3q3x\|3q3x]], [[3q3y\|3q3y]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3q3x\|3q3x]], [[3q3y\|3q3y]]</td></tr>
-	<tr><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">3C ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=138949 Human enterovirus B])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">3C ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=138949 Human enterovirus B])</td></tr>
-	<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Picornain_3C Picornain 3C], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.28 3.4.22.28] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Picornain_3C Picornain 3C], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.28 3.4.22.28] </span></td></tr>
-	<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3ruo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ruo OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3ruo RCSB], [http://www.ebi.ac.uk/pdbsum/3ruo PDBsum]</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=3ruo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ruo OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3ruo RCSB], [http://www.ebi.ac.uk/pdbsum/3ruo PDBsum]</span></td></tr>
-	<table>	+	</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 15:		Line 15:
	Structural basis for antiviral inhibition of the main protease 3C from human enterovirus 93.,Costenaro L, Kaczmarska Z, Arnan C, Janowski R, Coutard B, Sola M, Gorbalenya AE, Norder H, Canard B, Coll M J Virol. 2011 Aug 10. PMID:21835784<ref>PMID:21835784</ref>		Structural basis for antiviral inhibition of the main protease 3C from human enterovirus 93.,Costenaro L, Kaczmarska Z, Arnan C, Janowski R, Coutard B, Sola M, Gorbalenya AE, Norder H, Canard B, Coll M J Virol. 2011 Aug 10. PMID:21835784<ref>PMID:21835784</ref>

-	From ~~MEDLINEÂ®~~/~~PubMedÂ®~~, a database of the U.S. National Library of Medicine.<br>	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	</div>		</div>
	== References ==		== References ==
Line 23:		Line 23:
	[[Category: Human enterovirus b]]		[[Category: Human enterovirus b]]
	[[Category: Picornain 3C]]		[[Category: Picornain 3C]]
-	[[Category: Canard, B.]]	+	[[Category: Canard, B]]
-	[[Category: Coll, M.]]	+	[[Category: Coll, M]]
-	[[Category: Costenaro, L.]]	+	[[Category: Costenaro, L]]
-	[[Category: Coutard, B.]]	+	[[Category: Coutard, B]]
-	[[Category: Janowski, R.]]	+	[[Category: Janowski, R]]
-	[[Category: Kaczmarska, Z.]]	+	[[Category: Kaczmarska, Z]]
-	[[Category: Norder, H.]]	+	[[Category: Norder, H]]
	[[Category: Covalently bound inhibitor]]		[[Category: Covalently bound inhibitor]]
	[[Category: Cysteine trypsin-like protease]]		[[Category: Cysteine trypsin-like protease]]
	[[Category: Hydrolase-hydrolase inhibitor complex]]		[[Category: Hydrolase-hydrolase inhibitor complex]]

OCA at 04:50, 5 June 2014

OCA — Thu, 05 Jun 2014 04:50:15 GMT

←Older revision		Revision as of 04:50, 5 June 2014
Line 1:		Line 1:
-	[[~~Image:~~3ruo.~~png~~\|~~left~~\|~~200px~~]]	+	==Complex structure of HevB EV93 main protease 3C with Rupintrivir (AG7088)==
		+	<StructureSection load='3ruo' size='340' side='right' caption='[[3ruo]], [[Resolution\|resolution]] 1.50Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[3ruo]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human_enterovirus_b Human enterovirus b]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3RUO OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3RUO FirstGlance]. <br>
		+	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=AG7:4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC+ACID+ETHYL+ESTER'>AG7</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene><br>
		+	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3q3x\|3q3x]], [[3q3y\|3q3y]]</td></tr>
		+	<tr><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">3C ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=138949 Human enterovirus B])</td></tr>
		+	<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Picornain_3C Picornain 3C], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.28 3.4.22.28] </span></td></tr>
		+	<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3ruo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ruo OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3ruo RCSB], [http://www.ebi.ac.uk/pdbsum/3ruo PDBsum]</span></td></tr>
		+	<table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	The Enteroviruses genus of the Picornaviridae family is abundant with common human pathogens that belong to rhinoviruses (HRVs) and enteroviruses (EVs), including diverse echo-, coxsackie- and polio- viruses. They cause a wide spectrum of clinical manifestations ranging from asymptomatic to severe diseases with neurological and/or cardiac manifestations. Pandemic outbreaks of EVs may be accompanied with meningitis and/or paralysis and can be fatal. However, there is no effective prophylaxis or antiviral treatment available against most EVs. The EV RNA genome directs the synthesis of a single polyprotein that is auto-catalytically processed into mature proteins by the 3C protease at Gln downward arrowGly sites, with narrow conserved substrate specificity. These cleavages are essential for virus replication, making 3C(pro) an excellent target for antivirus drug development. In this study, we report the first crystal structures of the 3C(pro) from an enterovirus B, EV-93, a recently identified pathogen, alone and in complex with the anti-HRV molecules Compound 1 (AG7404) and Rupintrivir (AG7088), at 1.9, 1.3 and 1.5-A resolution, respectively. The EV-93 3C(pro) adopts a chymotrypsin-like fold with a canonically configured oxyanion hole and a substrate binding pocket similar to that of rhino-, coxsackie- and poliovirus 3C proteases. We show that Compound 1 and Rupintrivir are both active against EV-93 in infected cells, and inhibit the proteolytic activity of EV-93 3C(pro) in vitro. These results provide a framework for further structure-guided optimization of the tested compounds to produce antiviral drugs against a broad range of EV species.

-	~~<!--~~	+	Structural basis for antiviral inhibition of the main protease 3C from human enterovirus 93.,Costenaro L, Kaczmarska Z, Arnan C, Janowski R, Coutard B, Sola M, Gorbalenya AE, Norder H, Canard B, Coll M J Virol. 2011 Aug 10. PMID:21835784<ref>PMID:21835784</ref>
-	~~The line below this paragraph, containing "STRUCTURE_3ruo", creates the "Structure Box" on~~ the ~~page~~.	+
-	~~You may change the PDB parameter (which sets the PDB file loaded into the applet)~~	+
-	~~or the SCENE parameter (which sets the initial scene displayed when the page is loaded)~~,	+
-	~~or leave the SCENE parameter empty for the default display~~.	+
-	-->	+
-	~~{{STRUCTURE_3ruo\| PDB=3ruo \| SCENE= }}~~	+

-	~~===Complex structure~~ of ~~HevB EV93 main protease 3C with Rupintrivir (AG7088)===~~	+	From MEDLINEÂ®/PubMedÂ®, a database of the U.S. National Library of Medicine.<br>
-		+	</div>
-		+	== References ==
-	~~<!--~~	+	<references/>
-	~~The line below this paragraph, {{ABSTRACT_PUBMED_21835784}}, adds~~ the ~~Publication Abstract to the page~~	+	__TOC__
-	~~(as it appears on PubMed at http://www~~.~~pubmed~~.~~gov), where 21835784 is the PubMed ID number~~.	+	</StructureSection>
-	-->	+
-	~~{{ABSTRACT_PUBMED_21835784}}~~	+
-		+
-	~~==About this Structure==~~	+
-	~~[[3ruo]] is a 2 chain structure with sequence from [http:~~/~~/en.wikipedia.org/wiki/Human_enterovirus_b Human enterovirus b]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3RUO OCA].~~	+
-		+
-	==~~Reference~~==	+
-	<~~ref group="xtra">PMID:021835784<~~/~~ref~~><~~references group="xtra"~~/>	+
	[[Category: Human enterovirus b]]		[[Category: Human enterovirus b]]
	[[Category: Picornain 3C]]		[[Category: Picornain 3C]]

OCA at 05:38, 5 October 2011

OCA — Wed, 05 Oct 2011 05:38:36 GMT

←Older revision		Revision as of 05:38, 5 October 2011
Line 1:		Line 1:
-	[[Image:3ruo.~~jpg~~\|left\|200px]]	+	[[Image:3ruo.png\|left\|200px]]

	<!--		<!--

OCA at 06:09, 7 September 2011

OCA — Wed, 07 Sep 2011 06:09:49 GMT

←Older revision		Revision as of 06:09, 7 September 2011
Line 1:		Line 1:
-	~~'''Unreleased structure'''~~	+	[[Image:3ruo.jpg\|left\|200px]]

-	The ~~entry 3ruo~~ is ~~ON HOLD~~ ~~until Paper Publication~~	+	<!--
		+	The line below this paragraph, containing "STRUCTURE_3ruo", creates the "Structure Box" on the page.
		+	You may change the PDB parameter (which sets the PDB file loaded into the applet)
		+	or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
		+	or leave the SCENE parameter empty for the default display.
		+	-->
		+	{{STRUCTURE_3ruo\| PDB=3ruo \| SCENE= }}

-	~~Authors: Kaczmarska, Z., Janowski, R., Coll, M.~~	+	===Complex structure of HevB EV93 main protease 3C with Rupintrivir (AG7088)===

-	~~Description~~: ~~Complex~~ structure ~~of HevB EV93 main protease 3C~~ with ~~Rupintrivir (AG7088)~~	+
		+	<!--
		+	The line below this paragraph, {{ABSTRACT_PUBMED_21835784}}, adds the Publication Abstract to the page
		+	(as it appears on PubMed at http://www.pubmed.gov), where 21835784 is the PubMed ID number.
		+	-->
		+	{{ABSTRACT_PUBMED_21835784}}
		+
		+	==About this Structure==
		+	[[3ruo]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human_enterovirus_b Human enterovirus b]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3RUO OCA].
		+
		+	==Reference==
		+	<ref group="xtra">PMID:021835784</ref><references group="xtra"/>
		+	[[Category: Human enterovirus b]]
		+	[[Category: Picornain 3C]]
		+	[[Category: Canard, B.]]
		+	[[Category: Coll, M.]]
		+	[[Category: Costenaro, L.]]
		+	[[Category: Coutard, B.]]
		+	[[Category: Janowski, R.]]
		+	[[Category: Kaczmarska, Z.]]
		+	[[Category: Norder, H.]]
		+	[[Category: Covalently bound inhibitor]]
		+	[[Category: Cysteine trypsin-like protease]]
		+	[[Category: Hydrolase-hydrolase inhibitor complex]]

OCA at 05:52, 15 June 2011

OCA — Wed, 15 Jun 2011 05:52:11 GMT

←Older revision		Revision as of 05:52, 15 June 2011
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 3ruo is ON HOLD	+	The entry 3ruo is ON HOLD until Paper Publication

	Authors: Kaczmarska, Z., Janowski, R., Coll, M.		Authors: Kaczmarska, Z., Janowski, R., Coll, M.

	Description: Complex structure of HevB EV93 main protease 3C with Rupintrivir (AG7088)		Description: Complex structure of HevB EV93 main protease 3C with Rupintrivir (AG7088)

OCA at 05:15, 18 May 2011

OCA — Wed, 18 May 2011 05:15:58 GMT

←Older revision		Revision as of 05:15, 18 May 2011
Line 3:		Line 3:
	The entry 3ruo is ON HOLD		The entry 3ruo is ON HOLD

-	Authors: ~~KACZMARSKA~~, Z., ~~JANOWSKI~~, R., ~~COLL~~, M.	+	Authors: Kaczmarska, Z., Janowski, R., Coll, M.

-	Description: ~~COMPLEX STRUCTURE OF HEVB~~ EV93 ~~MAIN PROTEASE~~ 3C ~~WITH RUPINTRIVIR~~ (AG7088)	+	Description: Complex structure of HevB EV93 main protease 3C with Rupintrivir (AG7088)

OCA: Protected "3ruo" [edit=sysop:move=sysop]

OCA — Thu, 12 May 2011 04:25:29 GMT

Protected "3ruo" [edit=sysop:move=sysop]

←Older revision

Revision as of 04:25, 12 May 2011