4zjr - Revision history

OCA at 08:18, 27 September 2023

OCA — Wed, 27 Sep 2023 08:18:55 GMT

←Older revision		Revision as of 08:18, 27 September 2023
Line 4:		Line 4:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4zjr]] is a 4 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=4ZJR OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4ZJR FirstGlance]. <br>		<table><tr><td colspan='2'>[[4zjr]] is a 4 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=4ZJR OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4ZJR FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=4P3:6-CHLORO-4-[(2-CHLORO-6-FLUOROBENZOYL)(METHYL)AMINO]-3-(2,2,2-TRIFLUOROETHOXY)BIPHENYL-3-CARBOXAMIDE'>4P3</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]] 2.702Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=4P3:6-CHLORO-4-[(2-CHLORO-6-FLUOROBENZOYL)(METHYL)AMINO]-3-(2,2,2-TRIFLUOROETHOXY)BIPHENYL-3-CARBOXAMIDE'>4P3</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=4zjr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4zjr OCA], [https://pdbe.org/4zjr PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4zjr RCSB], [https://www.ebi.ac.uk/pdbsum/4zjr PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4zjr 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=4zjr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4zjr OCA], [https://pdbe.org/4zjr PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4zjr RCSB], [https://www.ebi.ac.uk/pdbsum/4zjr PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4zjr ProSAT]</span></td></tr>
	</table>		</table>

OCA at 07:30, 18 May 2023

OCA — Thu, 18 May 2023 07:30:42 GMT

←Older revision		Revision as of 07:30, 18 May 2023
Line 1:		Line 1:

	==RORgamma in complex with inverse agonist 48==		==RORgamma in complex with inverse agonist 48==
-	<StructureSection load='4zjr' size='340' side='right' caption='[[4zjr]], [[Resolution\|resolution]] 2.70Å' scene=''>	+	<StructureSection load='4zjr' size='340' side='right'caption='[[4zjr]], [[Resolution\|resolution]] 2.70Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4zjr]] is a 4 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Human Human~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4ZJR OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4ZJR FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4zjr]] is a 4 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=4ZJR OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4ZJR FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=4P3:6-CHLORO-4-[(2-CHLORO-6-FLUOROBENZOYL)(METHYL)AMINO]-3-(2,2,2-TRIFLUOROETHOXY)BIPHENYL-3-CARBOXAMIDE'>4P3</scene>~~</td></tr>~~	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=4P3:6-CHLORO-4-[(2-CHLORO-6-FLUOROBENZOYL)(METHYL)AMINO]-3-(2,2,2-TRIFLUOROETHOXY)BIPHENYL-3-CARBOXAMIDE'>4P3</scene></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">RORC, NR1F3, RORG, RZRG ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</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=4zjr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4zjr OCA], [https://pdbe.org/4zjr PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4zjr RCSB], [https://www.ebi.ac.uk/pdbsum/4zjr PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4zjr 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=4zjr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4zjr OCA], [~~http~~://pdbe.org/4zjr PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4zjr RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4zjr PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4zjr ProSAT]</span></td></tr>	+
	</table>		</table>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/RORG_HUMAN RORG_HUMAN]] Possible nuclear receptor for hydroxycholesterols, the binding of which strongly promotes coactivators recruitment. Essential for thymopoiesis and the development of several secondary lymphoid tissues, including lymph nodes. Involved in lineage specification of uncommitted CD4(+) T-helper cells into Th17 cells. Regulate the expression of several components of the circadian clock.	+	[https://www.uniprot.org/uniprot/RORG_HUMAN RORG_HUMAN] Possible nuclear receptor for hydroxycholesterols, the binding of which strongly promotes coactivators recruitment. Essential for thymopoiesis and the development of several secondary lymphoid tissues, including lymph nodes. Involved in lineage specification of uncommitted CD4(+) T-helper cells into Th17 cells. Regulate the expression of several components of the circadian clock.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 23:		Line 22:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Human~~]]	+	[[Category: Homo sapiens]]
-	[[Category: ~~Marcotte, D J~~]]	+	[[Category: Large Structures]]
-	[[Category: ~~Inverse agonist]]~~	+	[[Category: Marcotte DJ]]
-	~~[[Category: Rorgamma ligand binding domain]]~~	+
-	~~[[Category: Transcription~~]]	+

OCA at 09:08, 1 November 2017

OCA — Wed, 01 Nov 2017 09:08:18 GMT

←Older revision		Revision as of 09:08, 1 November 2017
Line 3:		Line 3:
	<StructureSection load='4zjr' size='340' side='right' caption='[[4zjr]], [[Resolution\|resolution]] 2.70Å' scene=''>		<StructureSection load='4zjr' size='340' side='right' caption='[[4zjr]], [[Resolution\|resolution]] 2.70Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4zjr]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4ZJR OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4ZJR FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4zjr]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4ZJR OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4ZJR FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=4P3:6-CHLORO-4-[(2-CHLORO-6-FLUOROBENZOYL)(METHYL)AMINO]-3-(2,2,2-TRIFLUOROETHOXY)BIPHENYL-3-CARBOXAMIDE'>4P3</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=4P3:6-CHLORO-4-[(2-CHLORO-6-FLUOROBENZOYL)(METHYL)AMINO]-3-(2,2,2-TRIFLUOROETHOXY)BIPHENYL-3-CARBOXAMIDE'>4P3</scene></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">RORC, NR1F3, RORG, RZRG ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</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=4zjr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4zjr OCA], [http://pdbe.org/4zjr PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4zjr RCSB], [http://www.ebi.ac.uk/pdbsum/4zjr PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4zjr 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=4zjr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4zjr OCA], [http://pdbe.org/4zjr PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4zjr RCSB], [http://www.ebi.ac.uk/pdbsum/4zjr PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4zjr ProSAT]</span></td></tr>
	</table>		</table>
Line 22:		Line 23:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Human]]
	[[Category: Marcotte, D J]]		[[Category: Marcotte, D J]]
	[[Category: Inverse agonist]]		[[Category: Inverse agonist]]
	[[Category: Rorgamma ligand binding domain]]		[[Category: Rorgamma ligand binding domain]]
	[[Category: Transcription]]		[[Category: Transcription]]

OCA at 14:22, 29 March 2017

OCA — Wed, 29 Mar 2017 14:22:19 GMT

←Older revision		Revision as of 14:22, 29 March 2017
Line 1:		Line 1:
		+
	==RORgamma in complex with inverse agonist 48==		==RORgamma in complex with inverse agonist 48==
	<StructureSection load='4zjr' size='340' side='right' caption='[[4zjr]], [[Resolution\|resolution]] 2.70Å' scene=''>		<StructureSection load='4zjr' size='340' side='right' caption='[[4zjr]], [[Resolution\|resolution]] 2.70Å' scene=''>
Line 4:		Line 5:
	<table><tr><td colspan='2'>[[4zjr]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4ZJR OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4ZJR FirstGlance]. <br>		<table><tr><td colspan='2'>[[4zjr]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4ZJR OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4ZJR FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=4P3:6-CHLORO-4-[(2-CHLORO-6-FLUOROBENZOYL)(METHYL)AMINO]-3-(2,2,2-TRIFLUOROETHOXY)BIPHENYL-3-CARBOXAMIDE'>4P3</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=4P3:6-CHLORO-4-[(2-CHLORO-6-FLUOROBENZOYL)(METHYL)AMINO]-3-(2,2,2-TRIFLUOROETHOXY)BIPHENYL-3-CARBOXAMIDE'>4P3</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=4zjr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4zjr OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4zjr RCSB], [http://www.ebi.ac.uk/pdbsum/4zjr 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=4zjr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4zjr OCA], [http://pdbe.org/4zjr PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4zjr RCSB], [http://www.ebi.ac.uk/pdbsum/4zjr PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4zjr ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 16:		Line 17:
	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 4zjr" style="background-color:#fffaf0;"></div>
	== References ==		== References ==
	<references/>		<references/>

OCA at 14:51, 17 June 2015

OCA — Wed, 17 Jun 2015 14:51:46 GMT

←Older revision		Revision as of 14:51, 17 June 2015
Line 1:		Line 1:
-	'''~~Unreleased~~ structure'''	+	==RORgamma in complex with inverse agonist 48==
		+	<StructureSection load='4zjr' size='340' side='right' caption='[[4zjr]], [[Resolution\|resolution]] 2.70Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[4zjr]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4ZJR OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4ZJR FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=4P3:6-CHLORO-4-[(2-CHLORO-6-FLUOROBENZOYL)(METHYL)AMINO]-3-(2,2,2-TRIFLUOROETHOXY)BIPHENYL-3-CARBOXAMIDE'>4P3</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=4zjr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4zjr OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4zjr RCSB], [http://www.ebi.ac.uk/pdbsum/4zjr PDBsum]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/RORG_HUMAN RORG_HUMAN]] Possible nuclear receptor for hydroxycholesterols, the binding of which strongly promotes coactivators recruitment. Essential for thymopoiesis and the development of several secondary lymphoid tissues, including lymph nodes. Involved in lineage specification of uncommitted CD4(+) T-helper cells into Th17 cells. Regulate the expression of several components of the circadian clock.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	RORgammat is a pivotal regulator of a pro-inflammatory gene expression program implicated in the pathology of several major human immune-mediated diseases. Evidence from mouse models demonstrates that genetic or pharmacological inhibition of RORgamma activity can block the production of pathogenic cytokines, including IL-17, and convey therapeutic benefit. We have identified and developed a biaryl-carboxylamide series of RORgamma inverse agonists via a structure based design approach. Co-crystal structures of compounds 16 and 48 supported the design approach and confirmed the key interactions with RORgamma protein; the hydrogen bonding with His479 was key to the significant improvement in inverse agonist effect. The results have shown this is a class of potent and selective RORgamma inverse agonists, with demonstrated oral bioavailability in rodents.

-	~~The entry 4zjr is ON HOLD~~	+	Discovery of biaryl carboxylamides as potent RORgamma inverse agonists.,Chao J, Enyedy I, Van Vloten K, Marcotte D, Guertin K, Hutchings R, Powell N, Jones H, Bohnert T, Peng CC, Silvian L, Hong VS, Little K, Banerjee D, Peng L, Taveras A, Viney JL, Fontenot J Bioorg Med Chem Lett. 2015 Aug 1;25(15):2991-7. doi: 10.1016/j.bmcl.2015.05.026. , Epub 2015 May 23. PMID:26048806<ref>PMID:26048806</ref>

-	~~Authors~~: Marcotte, D.J.	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-		+	</div>
-	~~Description~~: ~~RORgamma in complex with inverse~~ agonist 48	+	== References ==
-	[[Category: ~~Unreleased Structures~~]]	+	<references/>
-	[[Category: ~~Marcotte, D.J~~]]	+	__TOC__
		+	</StructureSection>
		+	[[Category: Marcotte, D J]]
		+	[[Category: Inverse agonist]]
		+	[[Category: Rorgamma ligand binding domain]]
		+	[[Category: Transcription]]

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

OCA — Wed, 06 May 2015 11:50:36 GMT

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

←Older revision

Revision as of 11:50, 6 May 2015

OCA: New page: '''Unreleased structure''' The entry 4zjr is ON HOLD Authors: Marcotte, D.J. Description: RORgamma in complex with inverse agonist 48 Category: Unreleased Structures [[Category: Ma...

OCA — Wed, 06 May 2015 11:50:35 GMT

New page: '''Unreleased structure''' The entry 4zjr is ON HOLD Authors: Marcotte, D.J. Description: RORgamma in complex with inverse agonist 48 Category: Unreleased Structures [[Category: Ma...

New page

'''Unreleased structure'''

The entry 4zjr is ON HOLD

Authors: Marcotte, D.J.

Description: RORgamma in complex with inverse agonist 48
[[Category: Unreleased Structures]]
[[Category: Marcotte, D.J]]