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TitleStructure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR gamma t Inverse Agonists.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 10, Page 367-373, Year 2019
Publish dateFeb 7, 2019 (structure data deposition date)
AuthorsDuan, J.J. / Lu, Z. / Jiang, B. / Stachura, S. / Weigelt, C.A. / Sack, J.S. / Khan, J. / Ruzanov, M. / Galella, M.A. / Wu, D.R. ...Duan, J.J. / Lu, Z. / Jiang, B. / Stachura, S. / Weigelt, C.A. / Sack, J.S. / Khan, J. / Ruzanov, M. / Galella, M.A. / Wu, D.R. / Yarde, M. / Shen, D.R. / Shuster, D.J. / Borowski, V. / Xie, J.H. / Zhang, L. / Vanteru, S. / Gupta, A.K. / Mathur, A. / Zhao, Q. / Foster, W. / Salter-Cid, L.M. / Carter, P.H. / Dhar, T.G.M.
External linksAcs Med. Chem. Lett. / PubMed:30891142
MethodsX-ray diffraction
Resolution2.27 - 2.29 Å
Structure data

PDB-6nx1:
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC CO-ACTIVATOR PEPTIDE AND COMPOUND-3 AKA 1,1,1,3,3,3-HEXAFLUORO-2-{4-[1-(4- LUOROBENZENESULFONYL)CYCLOPENTYL]PHENYL}PROPAN-2-OL
Method: X-RAY DIFFRACTION / Resolution: 2.27 Å

PDB-6o98:
Crystal structure of RAR-related orphan receptor C in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.29 Å

Chemicals

ChemComp-L7D:
1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol

ChemComp-HOH:
WATER

ChemComp-L8A:
1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / MULTIPLE BINDING MODES / XENOBIOTIC / PROMISCUOUS / NUCLEAR HORMONE RECEPTOR / PXR / RORgT / TRANSCRIPTION/INHIBITOR / ligand-binding domain / inverse agonist / TRANSCRIPTION-INHIBITOR complex

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