5ayg

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'''Unreleased structure'''
 
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The entry 5ayg is ON HOLD until Paper Publication
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==Crystal Structure of the Human ROR gamma Ligand Binding Domain With 3g==
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<StructureSection load='5ayg' size='340' side='right'caption='[[5ayg]], [[Resolution|resolution]] 2.60&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[5ayg]] 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=5AYG OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5AYG FirstGlance]. <br>
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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]] 2.6&#8491;</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=4LQ:3-[5-(2-CYCLOHEXYLETHYL)-4-ETHYL-1,2,4-TRIAZOL-3-YL]-N-NAPHTHALEN-1-YL-PROPANAMIDE'>4LQ</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=5ayg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ayg OCA], [https://pdbe.org/5ayg PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5ayg RCSB], [https://www.ebi.ac.uk/pdbsum/5ayg PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5ayg ProSAT]</span></td></tr>
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</table>
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== Function ==
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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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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.
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Authors: Noguchi, M., Doi, S., Nomura, A., Kikuwaka, M., Murase, K., Hirata, K., Kamada, M., Adachi, T.
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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>
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Description: Crystal Structure of the Human ROR gamma Ligand Binding Domain With 3g
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[Category: Unreleased Structures]]
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</div>
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[[Category: Doi, S]]
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<div class="pdbe-citations 5ayg" style="background-color:#fffaf0;"></div>
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[[Category: Nomura, A]]
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== References ==
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[[Category: Kamada, M]]
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<references/>
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[[Category: Hirata, K]]
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__TOC__
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[[Category: Kikuwaka, M]]
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</StructureSection>
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[[Category: Murase, K]]
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[[Category: Homo sapiens]]
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[[Category: Adachi, T]]
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[[Category: Large Structures]]
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[[Category: Noguchi, M]]
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[[Category: Adachi T]]
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[[Category: Doi S]]
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[[Category: Hirata K]]
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[[Category: Kamada M]]
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[[Category: Kikuwaka M]]
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[[Category: Murase K]]
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[[Category: Noguchi M]]
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[[Category: Nomura A]]

Current revision

Crystal Structure of the Human ROR gamma Ligand Binding Domain With 3g

PDB ID 5ayg

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