4wq2 - Revision history

OCA at 10:44, 10 January 2024

OCA — Wed, 10 Jan 2024 10:44:03 GMT

←Older revision		Revision as of 10:44, 10 January 2024
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4wq2]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WQ2 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4WQ2 FirstGlance]. <br>		<table><tr><td colspan='2'>[[4wq2]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WQ2 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4WQ2 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=3SU:(2Z)-3-(6-BROMO-1H-INDOL-3-YL)-2-SULFANYLPROP-2-ENOIC+ACID'>3SU</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</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]] 1.64Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=3SU:(2Z)-3-(6-BROMO-1H-INDOL-3-YL)-2-SULFANYLPROP-2-ENOIC+ACID'>3SU</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></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=4wq2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wq2 OCA], [https://pdbe.org/4wq2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4wq2 RCSB], [https://www.ebi.ac.uk/pdbsum/4wq2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4wq2 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=4wq2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wq2 OCA], [https://pdbe.org/4wq2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4wq2 RCSB], [https://www.ebi.ac.uk/pdbsum/4wq2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4wq2 ProSAT]</span></td></tr>
	</table>		</table>

OCA at 07:20, 7 April 2023

OCA — Fri, 07 Apr 2023 07:20:48 GMT

←Older revision		Revision as of 07:20, 7 April 2023
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	<StructureSection load='4wq2' size='340' side='right'caption='[[4wq2]], [[Resolution\|resolution]] 1.64Å' scene=''>		<StructureSection load='4wq2' size='340' side='right'caption='[[4wq2]], [[Resolution\|resolution]] 1.64Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4wq2]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WQ2 OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4WQ2 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4wq2]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WQ2 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4WQ2 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=3SU:(2Z)-3-(6-BROMO-1H-INDOL-3-YL)-2-SULFANYLPROP-2-ENOIC+ACID'>3SU</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=3SU:(2Z)-3-(6-BROMO-1H-INDOL-3-YL)-2-SULFANYLPROP-2-ENOIC+ACID'>3SU</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></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=4wq2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wq2 OCA], [~~http~~://pdbe.org/4wq2 PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4wq2 RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4wq2 PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4wq2 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=4wq2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wq2 OCA], [https://pdbe.org/4wq2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4wq2 RCSB], [https://www.ebi.ac.uk/pdbsum/4wq2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4wq2 ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/CPNS1_HUMAN CPNS1_HUMAN]] Regulatory subunit of the calcium-regulated non-lysosomal thiol-protease which catalyzes limited proteolysis of substrates involved in cytoskeletal remodeling and signal transduction.	+	[https://www.uniprot.org/uniprot/CPNS1_HUMAN CPNS1_HUMAN] Regulatory subunit of the calcium-regulated non-lysosomal thiol-protease which catalyzes limited proteolysis of substrates involved in cytoskeletal remodeling and signal transduction.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 25:		Line 25:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Adams~~, S E~~]]	+	[[Category: Adams SE]]
-	[[Category: Allemann~~, R K~~]]	+	[[Category: Allemann RK]]
-	[[Category: Hallett~~, M B~~]]	+	[[Category: Hallett MB]]
-	[[Category: Miller~~, D J~~]]	+	[[Category: Miller DJ]]
-	[[Category: Rizkallah~~, P J]]~~	+	[[Category: Rizkallah PJ]]
-	~~[[Category: Calcium binding]]~~	+
-	~~[[Category: Calpain]]~~	+
-	~~[[Category: Domain vi]]~~	+
-	~~[[Category: Ef-hand]]~~	+
-	~~[[Category: Human]]~~	+
-	~~[[Category: Hydrolase]]~~	+
-	~~[[Category: Protease~~]]	+

OCA at 07:17, 10 July 2019

OCA — Wed, 10 Jul 2019 07:17:46 GMT

←Older revision		Revision as of 07:17, 10 July 2019
Line 1:		Line 1:

	==Human calpain PEF(S) with (Z)-3-(6-bromondol-3-yl)-2-mercaptoacrylic acid bound==		==Human calpain PEF(S) with (Z)-3-(6-bromondol-3-yl)-2-mercaptoacrylic acid bound==
-	<StructureSection load='4wq2' size='340' side='right' caption='[[4wq2]], [[Resolution\|resolution]] 1.64Å' scene=''>	+	<StructureSection load='4wq2' size='340' side='right'caption='[[4wq2]], [[Resolution\|resolution]] 1.64Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4wq2]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WQ2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4WQ2 FirstGlance]. <br>		<table><tr><td colspan='2'>[[4wq2]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WQ2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4WQ2 FirstGlance]. <br>
Line 20:		Line 20:

	==See Also==		==See Also==
-	*[[Calpain\|Calpain]]	+	*[[Calpain 3D structures\|Calpain 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Large Structures]]
	[[Category: Adams, S E]]		[[Category: Adams, S E]]
	[[Category: Allemann, R K]]		[[Category: Allemann, R K]]

OCA at 04:04, 30 August 2017

OCA — Wed, 30 Aug 2017 04:04:12 GMT

←Older revision		Revision as of 04:04, 30 August 2017
Line 1:		Line 1:
		+
	==Human calpain PEF(S) with (Z)-3-(6-bromondol-3-yl)-2-mercaptoacrylic acid bound==		==Human calpain PEF(S) with (Z)-3-(6-bromondol-3-yl)-2-mercaptoacrylic acid bound==
	<StructureSection load='4wq2' size='340' side='right' caption='[[4wq2]], [[Resolution\|resolution]] 1.64Å' scene=''>		<StructureSection load='4wq2' size='340' side='right' caption='[[4wq2]], [[Resolution\|resolution]] 1.64Å' scene=''>
Line 4:		Line 5:
	<table><tr><td colspan='2'>[[4wq2]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WQ2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4WQ2 FirstGlance]. <br>		<table><tr><td colspan='2'>[[4wq2]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WQ2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4WQ2 FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=3SU:(2Z)-3-(6-BROMO-1H-INDOL-3-YL)-2-SULFANYLPROP-2-ENOIC+ACID'>3SU</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=3SU:(2Z)-3-(6-BROMO-1H-INDOL-3-YL)-2-SULFANYLPROP-2-ENOIC+ACID'>3SU</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></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=4wq2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wq2 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4wq2 RCSB], [http://www.ebi.ac.uk/pdbsum/4wq2 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=4wq2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wq2 OCA], [http://pdbe.org/4wq2 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4wq2 RCSB], [http://www.ebi.ac.uk/pdbsum/4wq2 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4wq2 ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
	[[http://www.uniprot.org/uniprot/CPNS1_HUMAN CPNS1_HUMAN]] Regulatory subunit of the calcium-regulated non-lysosomal thiol-protease which catalyzes limited proteolysis of substrates involved in cytoskeletal remodeling and signal transduction.		[[http://www.uniprot.org/uniprot/CPNS1_HUMAN CPNS1_HUMAN]] Regulatory subunit of the calcium-regulated non-lysosomal thiol-protease which catalyzes limited proteolysis of substrates involved in cytoskeletal remodeling and signal transduction.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	The cysteine protease calpain-I is linked to several diseases and is therefore a valuable target for inhibition. Selective inhibition of calpain-I has proved difficult as most compounds target the active site and inhibit a broad spectrum of cysteine proteases as well as other calpain isoforms. Selective inhibitors might not only be potential drugs but should act as tools to explore the physiological and pathophysiological roles of calpain-I. alpha-Mercaptoacrylic acid based calpain inhibitors are potent, cell permeable and selective inhibitors of calpain-I and calpain-II. These inhibitors target the calcium binding domain PEF(S) of calpain-I and -II. Here X-ray diffraction analysis of co-crystals of PEF(S) revealed that the disulfide form of an alpha-mercaptoacrylic acid bound within a hydrophobic groove that is also targeted by a calpastatin inhibitory region and made a greater number of favourable interactions with the protein than the reduced sulfhydryl form. Measurement of the inhibitory potency of the alpha-mercaptoacrylic acids and X-ray crystallography revealed that the IC50 values decreased significantly on oxidation as a consequence of the stereo-electronic properties of disulfide bonds that restrict rotation around the S-S bond. Consequently, thioether analogues inhibited calpain-I with potencies similar to those of the free sulfhydryl forms of alpha-mercaptoacrylic acids.
		+
		+	Conformationally restricted calpain inhibitors.,Adams SE, Robinson EJ, Miller DJ, Rizkallah PJ, Hallett MB, Allemann RK Chem Sci. 2015 Dec 1;6(12):6865-6871. doi: 10.1039/c5sc01158b. Epub 2015 Aug 24. PMID:28757975<ref>PMID:28757975</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 4wq2" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Calpain\|Calpain]]
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>

OCA at 12:30, 2 September 2015

OCA — Wed, 02 Sep 2015 12:30:15 GMT

←Older revision		Revision as of 12:30, 2 September 2015
Line 1:		Line 1:
-	'''~~Unreleased structure~~'''	+	==Human calpain PEF(S) with (Z)-3-(6-bromondol-3-yl)-2-mercaptoacrylic acid bound==
-		+	<StructureSection load='4wq2' size='340' side='right' caption='[[4wq2]], [[Resolution\|resolution]] 1.64Å' scene=''>
-	~~The entry~~ 4wq2 is ~~ON HOLD until Paper Publication~~	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>[[4wq2]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WQ2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4WQ2 FirstGlance]. <br>
-	~~Authors~~: ~~Adams, S~~.E.~~, Rizkallah, P~~.J.~~, Miller, D~~.J.~~, Hallett, M~~.B.~~, Allemann, R.K~~.	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=3SU:(2Z)-3-(6-BROMO-1H-INDOL-3-YL)-2-SULFANYLPROP-2-ENOIC+ACID'>3SU</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></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=4wq2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wq2 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4wq2 RCSB], [http://www.ebi.ac.uk/pdbsum/4wq2 PDBsum]</span></td></tr>
-	~~Description~~: ~~Human calpain PEF~~(~~S) with (Z~~)-3-(6-~~bromondol~~-3-yl)-2-~~mercaptoacrylic acid bound~~	+	</table>
-	[[~~Category~~: ~~Unreleased Structures~~]]	+	== Function ==
-	[[~~Category~~: ~~Miller, D~~.J]]	+	[[http://www.uniprot.org/uniprot/CPNS1_HUMAN CPNS1_HUMAN]] Regulatory subunit of the calcium-regulated non-lysosomal thiol-protease which catalyzes limited proteolysis of substrates involved in cytoskeletal remodeling and signal transduction.
-	[[Category: ~~Rizkallah~~, ~~P.J~~]]	+	__TOC__
-	[[Category: Allemann, R.K]]	+	</StructureSection>
-	[[Category: Hallett, M.B]]	+	[[Category: Adams, S E]]
-	[[Category: ~~Adams~~, ~~S.E~~]]	+	[[Category: Allemann, R K]]
		+	[[Category: Hallett, M B]]
		+	[[Category: Miller, D J]]
		+	[[Category: Rizkallah, P J]]
		+	[[Category: Calcium binding]]
		+	[[Category: Calpain]]
		+	[[Category: Domain vi]]
		+	[[Category: Ef-hand]]
		+	[[Category: Human]]
		+	[[Category: Hydrolase]]
		+	[[Category: Protease]]

OCA at 19:51, 24 December 2014

OCA — Wed, 24 Dec 2014 19:51:14 GMT

←Older revision		Revision as of 19:51, 24 December 2014
Line 6:		Line 6:

	Description: Human calpain PEF(S) with (Z)-3-(6-bromondol-3-yl)-2-mercaptoacrylic acid bound		Description: Human calpain PEF(S) with (Z)-3-(6-bromondol-3-yl)-2-mercaptoacrylic acid bound
		+	[[Category: Unreleased Structures]]
		+	[[Category: Miller, D.J]]
		+	[[Category: Rizkallah, P.J]]
		+	[[Category: Allemann, R.K]]
		+	[[Category: Hallett, M.B]]
		+	[[Category: Adams, S.E]]

OCA: Protected "4wq2" [edit=sysop:move=sysop]

OCA — Wed, 29 Oct 2014 10:34:50 GMT

Protected "4wq2" [edit=sysop:move=sysop]

←Older revision

Revision as of 10:34, 29 October 2014

OCA: New page: '''Unreleased structure''' The entry 4wq2 is ON HOLD until Paper Publication Authors: Adams, S.E., Rizkallah, P.J., Miller, D.J., Hallett, M.B., Allemann, R.K. Description: Human calpa...

OCA — Wed, 29 Oct 2014 10:34:48 GMT

New page: '''Unreleased structure''' The entry 4wq2 is ON HOLD until Paper Publication Authors: Adams, S.E., Rizkallah, P.J., Miller, D.J., Hallett, M.B., Allemann, R.K. Description: Human calpa...

New page

'''Unreleased structure'''

The entry 4wq2 is ON HOLD until Paper Publication

Authors: Adams, S.E., Rizkallah, P.J., Miller, D.J., Hallett, M.B., Allemann, R.K.

Description: Human calpain PEF(S) with (Z)-3-(6-bromondol-3-yl)-2-mercaptoacrylic acid bound