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Structure paper

TitleIdentification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 27, Page 2047-2057, Year 2017
Publish dateJan 5, 2017 (structure data deposition date)
AuthorsKummer, D.A. / Cummings, M.D. / Abad, M. / Barbay, J. / Castro, G. / Wolin, R. / Kreutter, K.D. / Maharoof, U. / Milligan, C. / Nishimura, R. ...Kummer, D.A. / Cummings, M.D. / Abad, M. / Barbay, J. / Castro, G. / Wolin, R. / Kreutter, K.D. / Maharoof, U. / Milligan, C. / Nishimura, R. / Pierce, J. / Schalk-Hihi, C. / Spurlino, J. / Urbanski, M. / Venkatesan, H. / Wang, A. / Woods, C. / Xue, X. / Edwards, J.P. / Fourie, A.M. / Leonard, K.
External linksBioorg. Med. Chem. Lett. / PubMed:28318945
MethodsX-ray diffraction
Resolution2.068 - 3.198 Å
Structure data

PDB-5ufo:
Structure of RORgt bound to
Method: X-RAY DIFFRACTION / Resolution: 2.802 Å

PDB-5ufr:
Structure of RORgt bound to
Method: X-RAY DIFFRACTION / Resolution: 2.068 Å

PDB-5uhi:
Structure of RORgt bound to
Method: X-RAY DIFFRACTION / Resolution: 3.198 Å

Chemicals

ChemComp-87J:
(S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol

ChemComp-88J:
(S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol

ChemComp-HOH:
WATER

ChemComp-8A4:
(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol

Source
  • homo sapiens (human)
KeywordsNUCLEAR PROTEIN / Nuclear Hormone Receptor / TRANSCRIPTION

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