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TitleBenzoxazepines Achieve Potent Suppression of IL-17 Release in Human T-Helper 17 (TH 17) Cells through an Induced-Fit Binding Mode to the Nuclear Receptor ROR gamma.
Journal, issue, pagesChemMedChem, Vol. 11, Page 207-216, Year 2016
Publish dateSep 16, 2015 (structure data deposition date)
AuthorsOlsson, R.I. / Xue, Y. / von Berg, S. / Aagaard, A. / McPheat, J. / Hansson, E.L. / Bernstrom, J. / Hansson, P. / Jirholt, J. / Grindebacke, H. ...Olsson, R.I. / Xue, Y. / von Berg, S. / Aagaard, A. / McPheat, J. / Hansson, E.L. / Bernstrom, J. / Hansson, P. / Jirholt, J. / Grindebacke, H. / Leffler, A. / Chen, R. / Xiong, Y. / Ge, H. / Hansson, T.G. / Narjes, F.
External linksChemMedChem / PubMed:26553345
MethodsX-ray diffraction
Resolution1.54 - 2.1 Å
Structure data

PDB-5aph:
Ligand complex of RORg LBD
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-5apj:
Ligand complex of RORg LBD
Method: X-RAY DIFFRACTION / Resolution: 2.08 Å

PDB-5apk:
Ligand complex of RORg LBD
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-VYI:
N-(2-FLUOROPHENYL)-4-[(4-FLUOROPHENYL)SULFONYL]-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-6-AMINE

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-HOH:
WATER

ChemComp-76E:
2-CHLORO-6-FLUORO-N-[4-[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-7-YL]BENZAMIDE

ChemComp-NA:
Unknown entry

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / RORG LIGAND / RORG AGONIST / STRUCTURE-BASED DESIGN

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