6e3g: Difference between revisions

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<StructureSection load='6e3g' size='340' side='right'caption='[[6e3g]], [[Resolution|resolution]] 2.10&Aring;' scene=''>
<StructureSection load='6e3g' size='340' side='right'caption='[[6e3g]], [[Resolution|resolution]] 2.10&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[6e3g]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6E3G OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6E3G FirstGlance]. <br>
<table><tr><td colspan='2'>[[6e3g]] 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=6E3G OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6E3G FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=HOJ:(5R)-6-acetyl-2-methoxy-N-{4-[(2-methoxyphenyl)methoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide'>HOJ</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]] 2.1&#8491;</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=6e3g FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6e3g OCA], [http://pdbe.org/6e3g PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6e3g RCSB], [http://www.ebi.ac.uk/pdbsum/6e3g PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6e3g ProSAT]</span></td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=HOJ:(5R)-6-acetyl-2-methoxy-N-{4-[(2-methoxyphenyl)methoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide'>HOJ</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=6e3g FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6e3g OCA], [https://pdbe.org/6e3g PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6e3g RCSB], [https://www.ebi.ac.uk/pdbsum/6e3g PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6e3g 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;">
== Publication Abstract from PubMed ==
Retinoic acid receptor-related orphan receptor gammat (RORgammat) agonists are expected to provide a novel class of immune-activating anticancer drugs via activation of Th17 cells and Tc17 cells. Herein, we describe a novel structure-based functionality switching approach from in house well-optimized RORgammat inverse agonists to potent RORgammat agonists. We succeeded in the identification of potent RORgammat agonist 5 without major chemical structure change. The biochemical response was validated by molecular dynamics simulation studies that showed a helix 12 stabilization effect of RORgammat agonists. These results indicate that targeting helix 12 is an attractive and novel medicinal chemistry strategy for switching existing RORgammat inverse agonists to agonists.
 
Design, Synthesis, and Biological Evaluation of Retinoic Acid-Related Orphan Receptor gammat (RORgammat) Agonist Structure-Based Functionality Switching Approach from In House RORgammat Inverse Agonist to RORgammat Agonist.,Yukawa T, Nara Y, Kono M, Sato A, Oda T, Takagi T, Sato T, Banno Y, Taya N, Imada T, Shiokawa Z, Negoro N, Kawamoto T, Koyama R, Uchiyama N, Skene R, Hoffman I, Chen CH, Sang B, Snell G, Katsuyama R, Yamamoto S, Shirai J J Med Chem. 2019 Feb 14;62(3):1167-1179. doi: 10.1021/acs.jmedchem.8b01181. Epub , 2019 Feb 4. PMID:30652849<ref>PMID:30652849</ref>
 
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 6e3g" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Homo sapiens]]
[[Category: Large Structures]]
[[Category: Large Structures]]
[[Category: Hoffman, I]]
[[Category: Hoffman I]]
[[Category: Skene, R J]]
[[Category: Skene RJ]]
[[Category: Agonist]]
[[Category: Nuclear hormone receptor]]
[[Category: Nuclear protein]]
[[Category: Nuclear protein-agonist complex]]

Latest revision as of 14:39, 13 March 2024

Structure of RORgt in complex with a novel agonist.

6e3g, resolution 2.10Å

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