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TitleCharacterization of novel small-molecule NRF2 activators: Structural and biochemical validation of stereospecific KEAP1 binding.
Journal, issue, pagesBiochim. Biophys. Acta, Vol. 1860, Page 2537-2552, Year 2016
Publish dateAug 19, 2015 (structure data deposition date)
AuthorsHuerta, C. / Jiang, X. / Trevino, I. / Bender, C.F. / Ferguson, D.A. / Probst, B. / Swinger, K.K. / Stoll, V.S. / Thomas, P.J. / Dulubova, I. ...Huerta, C. / Jiang, X. / Trevino, I. / Bender, C.F. / Ferguson, D.A. / Probst, B. / Swinger, K.K. / Stoll, V.S. / Thomas, P.J. / Dulubova, I. / Visnick, M. / Wigley, W.C.
External linksBiochim. Biophys. Acta / PubMed:27474998
MethodsX-ray diffraction
Resolution2.37 - 2.61 Å
Structure data

PDB-5dad:
Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule TX64014
Method: X-RAY DIFFRACTION / Resolution: 2.61 Å

PDB-5daf:
Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule TX64063
Method: X-RAY DIFFRACTION / Resolution: 2.37 Å

Chemicals

ChemComp-TX6:
(6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile

ChemComp-HOH:
WATER

ChemComp-58E:
(5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / KEAP1 / Trascription Regulation / BTB domain / Cysteine Modification / C1-(R)-Cys151 adduct

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