6nad

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<StructureSection load='6nad' size='340' side='right'caption='[[6nad]], [[Resolution|resolution]] 2.90&Aring;' scene=''>
<StructureSection load='6nad' size='340' side='right'caption='[[6nad]], [[Resolution|resolution]] 2.90&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[6nad]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6NAD OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6NAD FirstGlance]. <br>
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<table><tr><td colspan='2'>[[6nad]] 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=6NAD OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6NAD FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=KHY:(S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol'>KHY</scene></td></tr>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.9019709&#8491;</td></tr>
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<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=6nad FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6nad OCA], [http://pdbe.org/6nad PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6nad RCSB], [http://www.ebi.ac.uk/pdbsum/6nad PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6nad ProSAT]</span></td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=KHY:(S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol'>KHY</scene></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=6nad FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6nad OCA], [https://pdbe.org/6nad PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6nad RCSB], [https://www.ebi.ac.uk/pdbsum/6nad PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6nad ProSAT]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
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[[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.
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[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.
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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We have previously reported the syntheses of a series of 3,6-disubstituted quinolines as modulators of the retinoic acid receptor-related orphan receptor gamma t (RORgammat). These molecules are potent binders but are high molecular weight and they exhibited poor solubility at pH 2 and pH 7. This manuscript details our efforts at improving physical chemical properties for this series of compounds by increasing the diversity at the 3-position (i.e. introducing heteroatoms and lowering the molecular weight). These efforts have led to molecules which are potent binders with improved solubility.
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3-Substituted Quinolines as RORgammat Inverse Agonists.,Tanis VM, Venkatesan H, Cummings MD, Albers M, Kent Barbay J, Herman K, Kummer DA, Milligan C, Nelen MI, Nishimura R, Schlueter T, Scott B, Spurlino J, Wolin R, Woods C, Xue X, Edwards JP, Fourie AM, Leonard K Bioorg Med Chem Lett. 2019 Jun 15;29(12):1463-1470. doi:, 10.1016/j.bmcl.2019.04.021. Epub 2019 Apr 12. PMID:31010722<ref>PMID:31010722</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 6nad" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Homo sapiens]]
[[Category: Large Structures]]
[[Category: Large Structures]]
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[[Category: Milligan, C]]
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[[Category: Milligan C]]
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[[Category: Spurlino, J]]
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[[Category: Spurlino J]]
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[[Category: Nuclear protein]]
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[[Category: Nuclear receptor rorgt]]
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Current revision

Identification and biological evaluation of tertiary ALCOHOL-based inverse agonists of RORgt

PDB ID 6nad

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