4mrg - Revision history

OCA at 16:41, 20 September 2023

OCA — Wed, 20 Sep 2023 16:41:10 GMT

←Older revision		Revision as of 16:41, 20 September 2023
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4mrg]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Mus_musculus Mus musculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4MRG OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4MRG FirstGlance]. <br>		<table><tr><td colspan='2'>[[4mrg]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Mus_musculus Mus musculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4MRG OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4MRG FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=24W:1,2,3,4-TETRAHYDROISOQUINOLIN-5-AMINE'>24W</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</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]] 1.69Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=24W:1,2,3,4-TETRAHYDROISOQUINOLIN-5-AMINE'>24W</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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=4mrg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4mrg OCA], [https://pdbe.org/4mrg PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4mrg RCSB], [https://www.ebi.ac.uk/pdbsum/4mrg PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4mrg 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=4mrg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4mrg OCA], [https://pdbe.org/4mrg PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4mrg RCSB], [https://www.ebi.ac.uk/pdbsum/4mrg PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4mrg ProSAT]</span></td></tr>
	</table>		</table>

OCA at 10:03, 28 December 2022

OCA — Wed, 28 Dec 2022 10:03:29 GMT

←Older revision		Revision as of 10:03, 28 December 2022
Line 1:		Line 1:

	==Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule==		==Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule==
-	<StructureSection load='4mrg' size='340' side='right' caption='[[4mrg]], [[Resolution\|resolution]] 1.69Å' scene=''>	+	<StructureSection load='4mrg' size='340' side='right'caption='[[4mrg]], [[Resolution\|resolution]] 1.69Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4mrg]] is a 1 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Lk3_transgenic_mice Lk3 transgenic mice~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4MRG OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4MRG FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4mrg]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Mus_musculus Mus musculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4MRG OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4MRG FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=24W:1,2,3,4-TETRAHYDROISOQUINOLIN-5-AMINE'>24W</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</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" id="ligandDat"><scene name='pdbligand=24W:1,2,3,4-TETRAHYDROISOQUINOLIN-5-AMINE'>24W</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</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">[[4mrd\|4mrd]], [[4mre\|4mre]], [[4mrf\|4mrf]], [[4mrh\|4mrh]], [[4np3\|4np3]], [[4np2\|4np2]]</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=4mrg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4mrg OCA], [https://pdbe.org/4mrg PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4mrg RCSB], [https://www.ebi.ac.uk/pdbsum/4mrg PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4mrg ProSAT]</span></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Cd44, Cd44 Ly-24, Ly-24 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10090 LK3 transgenic mice])</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=4mrg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4mrg OCA], [~~http~~://pdbe.org/4mrg PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4mrg RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4mrg PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4mrg ProSAT]</span></td></tr>	+
	</table>		</table>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/CD44_MOUSE CD44_MOUSE]] Main cell surface receptor for hyaluronate. Adhesion to mucosal high endothelial venule and to types I and VI collagen. Probably involved in matrix adhesion, lymphocyte activation and lymph node homing.	+	[https://www.uniprot.org/uniprot/CD44_MOUSE CD44_MOUSE] Main cell surface receptor for hyaluronate. Adhesion to mucosal high endothelial venule and to types I and VI collagen. Probably involved in matrix adhesion, lymphocyte activation and lymph node homing.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 27:		Line 25:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Lk3 transgenic mice~~]]	+	[[Category: Large Structures]]
-	[[Category: ~~Finzel, B~~]]	+	[[Category: Mus musculus]]
-	[[Category: ~~Liu, L K~~]]	+	[[Category: Finzel B]]
-	[[Category: ~~Cell adhesion-inhibitor complex]]~~	+	[[Category: Liu LK]]
-	~~[[Category: Cell receptor]]~~	+
-	~~[[Category: Cell surface]]~~	+
-	~~[[Category: Hyaluronan binding]]~~	+
-	~~[[Category: Link module~~]]	+

OCA at 20:26, 4 August 2016

OCA — Thu, 04 Aug 2016 20:26:10 GMT

←Older revision		Revision as of 20:26, 4 August 2016
Line 1:		Line 1:
		+
	==Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule==		==Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule==
	<StructureSection load='4mrg' size='340' side='right' caption='[[4mrg]], [[Resolution\|resolution]] 1.69Å' scene=''>		<StructureSection load='4mrg' size='340' side='right' caption='[[4mrg]], [[Resolution\|resolution]] 1.69Å' scene=''>
Line 6:		Line 7:
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4mrd\|4mrd]], [[4mre\|4mre]], [[4mrf\|4mrf]], [[4mrh\|4mrh]], [[4np3\|4np3]], [[4np2\|4np2]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4mrd\|4mrd]], [[4mre\|4mre]], [[4mrf\|4mrf]], [[4mrh\|4mrh]], [[4np3\|4np3]], [[4np2\|4np2]]</td></tr>
	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Cd44, Cd44 Ly-24, Ly-24 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10090 LK3 transgenic mice])</td></tr>		<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Cd44, Cd44 Ly-24, Ly-24 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10090 LK3 transgenic mice])</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=4mrg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4mrg OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4mrg RCSB], [http://www.ebi.ac.uk/pdbsum/4mrg 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=4mrg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4mrg OCA], [http://pdbe.org/4mrg PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4mrg RCSB], [http://www.ebi.ac.uk/pdbsum/4mrg PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4mrg ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 18:		Line 19:
	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 4mrg" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[CD44\|CD44]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 19:19, 24 December 2014

OCA — Wed, 24 Dec 2014 19:19:00 GMT

←Older revision		Revision as of 19:19, 24 December 2014
Line 1:		Line 1:
-	~~{{STRUCTURE_4mrg\| PDB=4mrg \| SCENE= }}~~	+	==Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule==
-	===Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule===	+	<StructureSection load='4mrg' size='340' side='right' caption='[[4mrg]], [[Resolution\|resolution]] 1.69Å' scene=''>
-	~~{{ABSTRACT_PUBMED_24606063}}~~	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>[[4mrg]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Lk3_transgenic_mice Lk3 transgenic mice]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4MRG OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4MRG FirstGlance]. <br>
-	==Function==	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=24W:1,2,3,4-TETRAHYDROISOQUINOLIN-5-AMINE'>24W</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</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">[[4mrd\|4mrd]], [[4mre\|4mre]], [[4mrf\|4mrf]], [[4mrh\|4mrh]], [[4np3\|4np3]], [[4np2\|4np2]]</td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Cd44, Cd44 Ly-24, Ly-24 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10090 LK3 transgenic mice])</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=4mrg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4mrg OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4mrg RCSB], [http://www.ebi.ac.uk/pdbsum/4mrg PDBsum]</span></td></tr>
		+	</table>
		+	== Function ==
	[[http://www.uniprot.org/uniprot/CD44_MOUSE CD44_MOUSE]] Main cell surface receptor for hyaluronate. Adhesion to mucosal high endothelial venule and to types I and VI collagen. Probably involved in matrix adhesion, lymphocyte activation and lymph node homing.		[[http://www.uniprot.org/uniprot/CD44_MOUSE CD44_MOUSE]] Main cell surface receptor for hyaluronate. Adhesion to mucosal high endothelial venule and to types I and VI collagen. Probably involved in matrix adhesion, lymphocyte activation and lymph node homing.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Selective inhibitors of hyaluronan (HA) binding to the cell surface receptor CD44 will have value as probes of CD44-mediated signaling and have potential as therapeutic agents in chronic inflammation, cardiovascular disease, and cancer. Using biophysical binding assays, fragment screening, and crystallographic characterization of complexes with the CD44 HA binding domain, we have discovered an inducible pocket adjacent to the HA binding groove into which small molecules may bind. Iterations of fragment combination and structure-driven design have allowed identification of a series of 1,2,3,4-tetrahydroisoquinolines as the first nonglycosidic inhibitors of the CD44-HA interaction. The affinity of these molecules for the CD44 HA binding domain parallels their ability to interfere with CD44 binding to polymeric HA in vitro. X-ray crystallographic complexes of lead compounds are described and compared to a new complex with a short HA tetrasaccharide, to establish the tetrahydroisoquinoline pharmacophore as an attractive starting point for lead optimization.

-	~~==About this Structure==~~	+	Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors.,Liu LK, Finzel BC J Med Chem. 2014 Mar 27;57(6):2714-25. doi: 10.1021/jm5000276. Epub 2014 Mar 7. PMID:24606063<ref>PMID:24606063</ref>
-	~~[[4mrg]] is a 1 chain structure~~. ~~Full crystallographic information is available from [http~~:~~//oca~~.~~weizmann~~.~~ac.il~~/~~oca-bin/ocashort?id=4MRG OCA]~~.	+

-	==~~Reference~~==	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~<ref group="xtra">PMID:024606063</ref>~~<references ~~group="xtra"~~/><~~references~~/>	+	</div>
-	[[Category: Finzel, B.]]	+	== References ==
-	[[Category: Liu, L K.]]	+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Lk3 transgenic mice]]
		+	[[Category: Finzel, B]]
		+	[[Category: Liu, L K]]
	[[Category: Cell adhesion-inhibitor complex]]		[[Category: Cell adhesion-inhibitor complex]]
	[[Category: Cell receptor]]		[[Category: Cell receptor]]

OCA at 09:45, 16 April 2014

OCA — Wed, 16 Apr 2014 09:45:32 GMT

←Older revision		Revision as of 09:45, 16 April 2014
Line 1:		Line 1:
-	~~'''Unreleased~~ structure~~'''~~	+	{{STRUCTURE_4mrg\| PDB=4mrg \| SCENE= }}
		+	===Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule===
		+	{{ABSTRACT_PUBMED_24606063}}

-	~~The entry 4mrg is ON HOLD until Paper Publication~~	+	==Function==
		+	[[http://www.uniprot.org/uniprot/CD44_MOUSE CD44_MOUSE]] Main cell surface receptor for hyaluronate. Adhesion to mucosal high endothelial venule and to types I and VI collagen. Probably involved in matrix adhesion, lymphocyte activation and lymph node homing.

-	~~Authors~~: ~~Liu, L~~.K.~~, Finzel, B~~.	+	==About this Structure==
		+	[[4mrg]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4MRG OCA].

-	~~Description~~: ~~Crystal structure of the murine cd44 hyaluronan binding domain~~ complex ~~with a small molecule~~	+	==Reference==
		+	<ref group="xtra">PMID:024606063</ref><references group="xtra"/><references/>
		+	[[Category: Finzel, B.]]
		+	[[Category: Liu, L K.]]
		+	[[Category: Cell adhesion-inhibitor complex]]
		+	[[Category: Cell receptor]]
		+	[[Category: Cell surface]]
		+	[[Category: Hyaluronan binding]]
		+	[[Category: Link module]]

OCA at 05:46, 10 October 2013

OCA — Thu, 10 Oct 2013 05:46:49 GMT

←Older revision		Revision as of 05:46, 10 October 2013
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 4mrg is ON HOLD	+	The entry 4mrg is ON HOLD until Paper Publication

	Authors: Liu, L.K., Finzel, B.		Authors: Liu, L.K., Finzel, B.

-	Description: ~~Discovery~~ of ~~Small Molecule Antagonists of Hyaluronan Binding at~~ the ~~Cell Receptor CD44~~	+	Description: Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule

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

OCA — Sun, 29 Sep 2013 07:42:29 GMT

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

←Older revision

Revision as of 07:42, 29 September 2013

OCA: New page: '''Unreleased structure''' The entry 4mrg is ON HOLD Authors: Liu, L.K., Finzel, B. Description: Discovery of Small Molecule Antagonists of Hyaluronan Binding at the Cell Receptor CD44

OCA — Sun, 29 Sep 2013 07:42:28 GMT

New page: '''Unreleased structure''' The entry 4mrg is ON HOLD Authors: Liu, L.K., Finzel, B. Description: Discovery of Small Molecule Antagonists of Hyaluronan Binding at the Cell Receptor CD44

New page

'''Unreleased structure'''

The entry 4mrg is ON HOLD

Authors: Liu, L.K., Finzel, B.

Description: Discovery of Small Molecule Antagonists of Hyaluronan Binding at the Cell Receptor CD44