5ayg
From Proteopedia
(Difference between revisions)
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| - | '''Unreleased structure''' | ||
| - | + | ==Crystal Structure of the Human ROR gamma Ligand Binding Domain With 3g== | |
| + | <StructureSection load='5ayg' size='340' side='right' caption='[[5ayg]], [[Resolution|resolution]] 2.60Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[5ayg]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5AYG OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5AYG FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=4LQ:3-[5-(2-CYCLOHEXYLETHYL)-4-ETHYL-1,2,4-TRIAZOL-3-YL]-N-NAPHTHALEN-1-YL-PROPANAMIDE'>4LQ</scene></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=5ayg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ayg OCA], [http://pdbe.org/5ayg PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ayg RCSB], [http://www.ebi.ac.uk/pdbsum/5ayg PDBsum]</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. | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | A novel series of RORgamma inhibitors was identified starting with the HTS hit 1. After SAR investigation based on a prospective consideration of two drug-likeness metrics, ligand efficiency (LE) and fraction of sp(3) carbon atoms (Fsp(3)), significant improvement of metabolic stability as well as reduction of CYP inhibition was observed, which finally led to discovery of a selective and orally efficacious RORgamma inhibitor 3z. | ||
| - | + | SAR Exploration Guided by LE and Fsp(3): Discovery of a Selective and Orally Efficacious RORgamma Inhibitor.,Hirata K, Kotoku M, Seki N, Maeba T, Maeda K, Hirashima S, Sakai T, Obika S, Hori A, Hase Y, Yamaguchi T, Katsuda Y, Hata T, Miyagawa N, Arita K, Nomura Y, Asahina K, Aratsu Y, Kamada M, Adachi T, Noguchi M, Doi S, Crowe P, Bradley E, Steensma R, Tao H, Fenn M, Babine R, Li X, Thacher S, Hashimoto H, Shiozaki M ACS Med Chem Lett. 2015 Nov 4;7(1):23-7. doi: 10.1021/acsmedchemlett.5b00253., eCollection 2016 Jan 14. PMID:26819660<ref>PMID:26819660</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | + | </div> | |
| - | + | <div class="pdbe-citations 5ayg" style="background-color:#fffaf0;"></div> | |
| - | + | == References == | |
| - | + | <references/> | |
| + | __TOC__ | ||
| + | </StructureSection> | ||
[[Category: Adachi, T]] | [[Category: Adachi, T]] | ||
| - | [[Category: | + | [[Category: Doi, S]] |
| - | + | ||
[[Category: Hirata, K]] | [[Category: Hirata, K]] | ||
| + | [[Category: Kamada, M]] | ||
[[Category: Kikuwaka, M]] | [[Category: Kikuwaka, M]] | ||
| + | [[Category: Murase, K]] | ||
| + | [[Category: Noguchi, M]] | ||
| + | [[Category: Nomura, A]] | ||
| + | [[Category: Complex]] | ||
| + | [[Category: Dna binding protein-inhibitor complex]] | ||
| + | [[Category: Inhibitor]] | ||
| + | [[Category: Nuclear receptor]] | ||
Revision as of 15:03, 2 March 2016
Crystal Structure of the Human ROR gamma Ligand Binding Domain With 3g
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