5w4v
From Proteopedia
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| - | '''Unreleased structure''' | ||
| - | + | ==Structure of RORgt bound to a tertiary alcohol== | |
| + | <StructureSection load='5w4v' size='340' side='right'caption='[[5w4v]], [[Resolution|resolution]] 2.65Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[5w4v]] is a 6 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=5W4V OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5W4V FirstGlance]. <br> | ||
| + | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.65Å</td></tr> | ||
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=9WA:(~{R})-[4-chloranyl-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methanol'>9WA</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=5w4v FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5w4v OCA], [https://pdbe.org/5w4v PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5w4v RCSB], [https://www.ebi.ac.uk/pdbsum/5w4v PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5w4v 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 == | ||
| + | We identified 6-substituted quinolines as modulators of the retinoic acid receptor-related orphan receptor gamma t (RORgammat). The synthesis of this class of RORgammat modulators is reported, and optimization of the substituents at the quinoline 6-position that produced compounds with high affinity for the receptor is detailed. This effort identified molecules that act as potent, full inverse agonists in a RORgammat-driven cell-based reporter assay. The X-ray crystal structures of two full inverse agonists from this chemical series bound to the RORgammat ligand binding domain are disclosed, and we highlight the interaction of a hydrogen-bond acceptor on the 6-position substituent of the inverse agonist with Glu379:NH as a conserved binding contact. | ||
| - | + | 6-Substituted quinolines as RORgammat inverse agonists.,Barbay JK, Cummings MD, Abad M, Castro G, Kreutter KD, Kummer DA, Maharoof U, Milligan C, Nishimura R, Pierce J, Schalk-Hihi C, Spurlino J, Tanis VM, Urbanski M, Venkatesan H, Wang A, Woods C, Wolin R, Xue X, Edwards JP, Fourie AM, Leonard K Bioorg Med Chem Lett. 2017 Dec 1;27(23):5277-5283. doi:, 10.1016/j.bmcl.2017.10.027. Epub 2017 Oct 16. PMID:29079472<ref>PMID:29079472</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: | + | </div> |
| + | <div class="pdbe-citations 5w4v" style="background-color:#fffaf0;"></div> | ||
| + | == References == | ||
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Homo sapiens]] | ||
| + | [[Category: Large Structures]] | ||
| + | [[Category: Hars U]] | ||
| + | [[Category: Spurlino J]] | ||
Current revision
Structure of RORgt bound to a tertiary alcohol
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