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Structure paper

TitleDesign, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 30, Page 126852-126852, Year 2020
Publish dateAug 9, 2019 (structure data deposition date)
AuthorsMa, B. / Lucas, B. / Capacci, A. / Lin, E.Y. / Jones, J.H. / Dechantsreiter, M. / Enyedy, I. / Marcotte, D. / Xiao, G. / Li, B. / Richter, K.
External linksBioorg. Med. Chem. Lett. / PubMed:31898999
MethodsX-ray diffraction
Resolution1.422 - 2.5 Å
Structure data

PDB-6tym:
KEAP1 Kelch domain in complex with Compound 9
Method: X-RAY DIFFRACTION / Resolution: 1.422 Å

PDB-6typ:
KEAP1 Kelch domain in complex with Compound 2
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-08A:
(3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid

ChemComp-HOH:
WATER

ChemComp-FMT:
FORMIC ACID

ChemComp-PKG:
(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid

Source
  • homo sapiens (human)
KeywordsPEPTIDE BINDING PROTEIN / Keap1 Kelch domain

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