6g05 - Revision history

OCA at 06:37, 22 August 2018

OCA — Wed, 22 Aug 2018 06:37:30 GMT

←Older revision		Revision as of 06:37, 22 August 2018
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	<StructureSection load='6g05' size='340' side='right' caption='[[6g05]], [[Resolution\|resolution]] 1.90Å' scene=''>		<StructureSection load='6g05' size='340' side='right' caption='[[6g05]], [[Resolution\|resolution]] 1.90Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6g05]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/ ] and [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6G05 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6G05 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6g05]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human] and [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6G05 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6G05 FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EF5:2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide'>EF5</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EF5:2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide'>EF5</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[6fzu\|6fzu]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[6fzu\|6fzu]]</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=6g05 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6g05 OCA], [http://pdbe.org/6g05 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6g05 RCSB], [http://www.ebi.ac.uk/pdbsum/6g05 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6g05 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=6g05 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6g05 OCA], [http://pdbe.org/6g05 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6g05 RCSB], [http://www.ebi.ac.uk/pdbsum/6g05 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6g05 ProSAT]</span></td></tr>
	</table>		</table>
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	</StructureSection>		</StructureSection>
	[[Category: Homo sapiens]]		[[Category: Homo sapiens]]
		+	[[Category: Human]]
	[[Category: Kallen, J]]		[[Category: Kallen, J]]
	[[Category: Fb]]		[[Category: Fb]]

OCA at 07:42, 18 July 2018

OCA — Wed, 18 Jul 2018 07:42:44 GMT

←Older revision		Revision as of 07:42, 18 July 2018
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-	'''Unreleased structure'''

-	~~The entry~~ 6g05 is ~~ON HOLD~~ ~~until Paper~~ Publication	+	==RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A==
		+	<StructureSection load='6g05' size='340' side='right' caption='[[6g05]], [[Resolution\|resolution]] 1.90Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[6g05]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/ ] and [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6G05 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6G05 FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EF5:2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide'>EF5</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[6fzu\|6fzu]]</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=6g05 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6g05 OCA], [http://pdbe.org/6g05 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6g05 RCSB], [http://www.ebi.ac.uk/pdbsum/6g05 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6g05 ProSAT]</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. [[http://www.uniprot.org/uniprot/NRIP1_HUMAN NRIP1_HUMAN]] Modulates transcriptional activation by steroid receptors such as NR3C1, NR3C2 and ESR1. Also modulates transcriptional repression by nuclear hormone receptors.<ref>PMID:7641693</ref> <ref>PMID:10364267</ref> <ref>PMID:11509661</ref> <ref>PMID:11518808</ref> <ref>PMID:12554755</ref> <ref>PMID:15060175</ref>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	The transcription factor RORgammat is an attractive drug-target due to its role in the differentiation of IL-17 producing Th17 cells that play a critical role in the etiopathology of several autoimmune diseases. Identification of starting points for RORgammat inverse agonists with good properties has been a challenge. We report the identification of a fragment hit and its conversion into a potent inverse agonist through fragment optimization, growing and merging efforts. Further analysis of the binding mode revealed that inverse agonism was achieved by an unusual mechanism. In contrast to other reported inverse agonists, there is no direct interaction or displacement of helix 12 observed in the crystal structure. Nevertheless, compound 9 proved to be efficacious in a delayed-type hypersensitivity (DTH) inflammation model in rats.

-	~~Authors:~~ Kallen, J.	+	Optimizing a weakly binding fragment into a potent RORgammat inverse agonist with efficacy in an in vivo inflammation model.,Carcache D, Vulpetti A, Kallen J, Mattes H, Orain D, Stringer R, Vangrevelinghe E, Wolf RM, Kaupmann K, Ottl J, Dawson King J, Cooke NG, Hoegenauer K, Billich A, Wagner J, Guntermann C, Hintermann S J Med Chem. 2018 Jul 10. doi: 10.1021/acs.jmedchem.8b00529. PMID:29990434<ref>PMID:29990434</ref>

-	~~Description: RORGT (264-518~~;~~C455S) IN COMPLEX WITH INVERSE AGONIST~~ "~~"CPD~~-2"" ~~AND RIP140 PEPTIDE AT 1.90A~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased Structures~~]]	+	</div>
		+	<div class="pdbe-citations 6g05" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Homo sapiens]]
	[[Category: Kallen, J]]		[[Category: Kallen, J]]
		+	[[Category: Fb]]
		+	[[Category: Inverse agonist]]
		+	[[Category: Ligand-binding domain]]
		+	[[Category: Nuclear hormone receptor]]
		+	[[Category: Signaling protein]]
		+	[[Category: Transcription]]

OCA at 05:26, 28 March 2018

OCA — Wed, 28 Mar 2018 05:26:21 GMT

←Older revision		Revision as of 05:26, 28 March 2018
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	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 6g05 is ON HOLD	+	The entry 6g05 is ON HOLD until Paper Publication

	Authors: Kallen, J.		Authors: Kallen, J.

-	Description: RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A	+	Description: RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST ""CPD-2"" AND RIP140 PEPTIDE AT 1.90A
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
	[[Category: Kallen, J]]		[[Category: Kallen, J]]

OCA: Protected "6g05" [edit=sysop:move=sysop]

OCA — Wed, 21 Mar 2018 06:25:40 GMT

Protected "6g05" [edit=sysop:move=sysop]

←Older revision

Revision as of 06:25, 21 March 2018

OCA: New page: '''Unreleased structure''' The entry 6g05 is ON HOLD Authors: Kallen, J. Description: RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A [[Catego...

OCA — Wed, 21 Mar 2018 06:25:38 GMT

New page: '''Unreleased structure''' The entry 6g05 is ON HOLD Authors: Kallen, J. Description: RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A [[Catego...

New page

'''Unreleased structure'''

The entry 6g05 is ON HOLD

Authors: Kallen, J.

Description: RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A
[[Category: Unreleased Structures]]
[[Category: Kallen, J]]