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Structure paper

TitleConformationally constrained farnesoid X receptor (FXR) agonists: Heteroaryl replacements of the naphthalene.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 21, Page 1206-1213, Year 2011
Publish dateOct 13, 2010 (structure data deposition date)
AuthorsBass, J.Y. / Caravella, J.A. / Chen, L. / Creech, K.L. / Deaton, D.N. / Madauss, K.P. / Marr, H.B. / McFadyen, R.B. / Miller, A.B. / Mills, W.Y. ...Bass, J.Y. / Caravella, J.A. / Chen, L. / Creech, K.L. / Deaton, D.N. / Madauss, K.P. / Marr, H.B. / McFadyen, R.B. / Miller, A.B. / Mills, W.Y. / Navas, F. / Parks, D.J. / Smalley, T.L. / Spearing, P.K. / Todd, D. / Williams, S.P. / Wisely, G.B.
External linksBioorg. Med. Chem. Lett. / PubMed:21256005
MethodsX-ray diffraction
Resolution2.3 - 2.95 Å
Structure data

PDB-3p88:
FXR bound to isoquinolinecarboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 2.95 Å

PDB-3p89:
FXR bound to a quinolinecarboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-P88:
7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-89P:
6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION/INHIBITOR / nuclear recptor FXR / TRANSCRIPTION-INHIBITOR complex / nuclear receptor FXR

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