OCA at 06:05, 2 March 2023

2023-03-02T06:05:15Z

←Older revision		Revision as of 06:05, 2 March 2023
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 8fb2 is ~~ON HOLD until Paper~~ Publication	+	==HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 8 ANDINDAZOLE ACID BOUND IN H12-POCKET==
		+	<StructureSection load='8fb2' size='340' side='right'caption='[[8fb2]], [[Resolution\|resolution]] 2.30Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[8fb2]] 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=8FB2 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8FB2 FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=XNX:4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic+acid'>XNX</scene>, <scene name='pdbligand=XO5:(1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione'>XO5</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=8fb2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8fb2 OCA], [https://pdbe.org/8fb2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8fb2 RCSB], [https://www.ebi.ac.uk/pdbsum/8fb2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8fb2 ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[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;">
		+	== Publication Abstract from PubMed ==
		+	Macrocyclic retinoic acid receptor-related orphan receptor C2 (RORC2) inverse agonists have been designed with favorable properties for topical administration. Inspired by the unanticipated bound conformation of an acyclic sulfonamide-based RORC2 ligand from cocrystal structure analysis, macrocyclic linker connections between the halves of the molecule were explored. Further optimization of analogues was accomplished to maximize potency and refine physiochemical properties (MW, lipophilicity) best suited for topical application. Compound 14 demonstrated potent inhibition of interleukin-17A (IL-17A) production by human Th17 cells and in vitro permeation through healthy human skin achieving high total compound concentration in both skin epidermis and dermis layers.

-	~~Authors:~~ Vajdos, F.F.	+	Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists.,Schnute ME, Trujillo JI, Lee KL, Unwalla R, Vajdos FF, Kauppi B, Nuhant P, Flick AC, Crouse KK, Zhao Y, Samuel A, Lombardo V, Taylor AP, Brault AL, Knafels JD, Vazquez ML, Berstein G ACS Med Chem Lett. 2023 Jan 18;14(2):191-198. doi: , 10.1021/acsmedchemlett.2c00500. eCollection 2023 Feb 9. PMID:36793423<ref>PMID:36793423</ref>

-	~~Description: HUMAN RETENOID~~-~~RELATED ORPHAN RECEPTOR~~-~~GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 8 ANDINDAZOLE ACID BOUND IN H12-POCKET~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased~~ Structures]]	+	</div>
-	[[Category: Vajdos~~, F.F~~]]	+	<div class="pdbe-citations 8fb2" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Homo sapiens]]
		+	[[Category: Large Structures]]
		+	[[Category: Vajdos FF]]

OCA at 05:48, 11 January 2023

2023-01-11T05:48:06Z

←Older revision		Revision as of 05:48, 11 January 2023
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 8fb2 is ON HOLD	+	The entry 8fb2 is ON HOLD until Paper Publication

	Authors: Vajdos, F.F.		Authors: Vajdos, F.F.

OCA: Protected "8fb2" [edit=sysop:move=sysop]

2022-12-07T05:38:31Z

Protected "8fb2" [edit=sysop:move=sysop]

←Older revision

Revision as of 05:38, 7 December 2022

OCA: New page: '''Unreleased structure''' The entry 8fb2 is ON HOLD Authors: Vajdos, F.F. Description: HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPO...

2022-12-07T05:38:29Z

New page: '''Unreleased structure''' The entry 8fb2 is ON HOLD Authors: Vajdos, F.F. Description: HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPO...

New page

'''Unreleased structure'''

The entry 8fb2 is ON HOLD

Authors: Vajdos, F.F.

Description: HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 8 ANDINDAZOLE ACID BOUND IN H12-POCKET
[[Category: Unreleased Structures]]
[[Category: Vajdos, F.F]]

8fb2 - Revision history

OCA at 06:05, 2 March 2023

OCA at 05:48, 11 January 2023

OCA: Protected "8fb2" [edit=sysop:move=sysop]

OCA: New page: '''Unreleased structure''' The entry 8fb2 is ON HOLD Authors: Vajdos, F.F. Description: HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPO...