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TitleTargeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 145, Page 14802-14810, Year 2023
Publish dateAug 24, 2022 (structure data deposition date)
AuthorsArifi, S. / Marschner, J.A. / Pollinger, J. / Isigkeit, L. / Heitel, P. / Kaiser, A. / Obeser, L. / Hofner, G. / Proschak, E. / Knapp, S. ...Arifi, S. / Marschner, J.A. / Pollinger, J. / Isigkeit, L. / Heitel, P. / Kaiser, A. / Obeser, L. / Hofner, G. / Proschak, E. / Knapp, S. / Chaikuad, A. / Heering, J. / Merk, D.
External linksJ. Am. Chem. Soc. / PubMed:37385602
MethodsX-ray diffraction
Resolution1.9 - 2.4 Å
Structure data

PDB-8aty:
Crystal structure of PPAR gamma (PPARG) in complex with JP85 (compound 1).
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-8atz:
Crystal structure of PPAR gamma (PPARG) in complex with SA112 (compound 2).
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-8cph:
Crystal structure of PPAR gamma (PPARG) in complex with WY-14643 (inactive form)
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-8cpi:
Crystal structure of PPAR gamma (PPARG) in complex with WY-14643
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-8cpj:
Crystal structure of PPAR gamma (PPARG) in an inactive form
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-O7O:
2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-O86:
2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid

ChemComp-WY1:
2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID / agonist*YM

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsNUCLEAR PROTEIN / Nuclear receptor / PPARG / inhibitor / Structural Genomics / Structural Genomics Consortium / SGC / DNA BINDING PROTEIN / allosteric inhibitor / orthosteric inhibitor

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