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Structure paper

TitleStructural and mechanistic insights into bisphenols action provide guidelines for risk assessment and discovery of bisphenol A substitutes.
Journal, issue, pagesProc. Natl. Acad. Sci. USA, Vol. 109, Page 14930-14935, Year 2012
Publish dateNov 28, 2011 (structure data deposition date)
AuthorsDelfosse, V. / Grimaldi, M. / Pons, J.L. / Boulahtouf, A. / le Maire, A. / Cavailles, V. / Labesse, G. / Bourguet, W. / Balaguer, P.
External linksProc. Natl. Acad. Sci. USA / PubMed:22927406
MethodsX-ray diffraction
Resolution1.6 - 2.196 Å
Structure data

PDB-3uu7:
Crystal structure of hERa-LBD (Y537S) in complex with bisphenol-A
Method: X-RAY DIFFRACTION / Resolution: 2.196 Å

PDB-3uua:
Crystal structure of hERa-LBD (Y537S) in complex with bisphenol-AF
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-3uuc:
Crystal structure of hERa-LBD (wt) in complex with bisphenol-C
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3uud:
Crystal structure of hERa-LBD (Y537S) in complex with estradiol
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-2OH:
4,4'-PROPANE-2,2-DIYLDIPHENOL

ChemComp-HOH:
WATER

ChemComp-0CZ:
4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol

ChemComp-0D1:
4,4'-(2,2-dichloroethene-1,1-diyl)diphenol

ChemComp-EST:
ESTRADIOL / hormone*YM

ChemComp-GOL:
GLYCEROL

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsHORMONE RECEPTOR / Ligand-binding domain of nuclear hormone receptor

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