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Structure paper

TitleOvercoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 12, Page 1396-1404, Year 2021
Publish dateMay 28, 2021 (structure data deposition date)
AuthorsRamanjulu, J.M. / Williams, S.P. / Lakdawala, A.S. / DeMartino, M.P. / Lan, Y. / Marquis, R.W.
External linksAcs Med. Chem. Lett. / PubMed:34531948
MethodsX-ray diffraction
Resolution2.05 - 2.48 Å
Structure data

PDB-7n2a:
human PXR LBD bound to compound 2
Method: X-RAY DIFFRACTION / Resolution: 2.26 Å

PDB-7rio:
human PXR LBD bound to GSK003
Method: X-RAY DIFFRACTION / Resolution: 2.48 Å

PDB-7riu:
human PXR LBD bound to GSK002
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-7riv:
human PXR LBD bound to GSK001
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-07F:
5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one

ChemComp-HOH:
WATER

ChemComp-5YX:
N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide

ChemComp-5YU:
N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide

ChemComp-P06:
Dabrafenib / medication, anticancer, inhibitor*YM

Source
  • homo sapiens (human)
KeywordsGENE REGULATION / nuclear receptor / helical sandwich / xenobiotics / helical sandwhich

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