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Structure paper

TitleDiscovery of biaryls as ROR gamma inverse agonists by using structure-based design.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 26, Page 2459-2463, Year 2016
Publish dateNov 2, 2015 (structure data deposition date)
AuthorsEnyedy, I.J. / Powell, N.A. / Caravella, J. / van Vloten, K. / Chao, J. / Banerjee, D. / Marcotte, D. / Silvian, L. / McKenzie, A. / Hong, V.S. / Fontenot, J.D.
External linksBioorg. Med. Chem. Lett. / PubMed:27080181
MethodsX-ray diffraction
Resolution2.58 - 2.803 Å
Structure data

PDB-5ejv:
RORy in complex with T090131718 and Coactivator peptide EBI96
Method: X-RAY DIFFRACTION / Resolution: 2.58 Å

PDB-5eth:
RORy in complex with inverse agonist 3.
Method: X-RAY DIFFRACTION / Resolution: 2.803 Å

Chemicals

ChemComp-444:
N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE

ChemComp-HOH:
WATER

ChemComp-5RT:
1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide

Source
  • homo sapiens (human)
  • synthetic construct (others)
KeywordsTRANSCRIPTION / RORgamma / T090131718 / Coactivator peptide / ROR gamma / Inverse Agonist

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