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Structure paper

TitleDiscovery of a novel class of covalent inhibitor for aldehyde dehydrogenases.
Journal, issue, pagesJ. Biol. Chem., Vol. 286, Page 43486-43494, Year 2011
Publish dateJul 18, 2011 (structure data deposition date)
AuthorsKhanna, M. / Chen, C.H. / Kimble-Hill, A. / Parajuli, B. / Perez-Miller, S. / Baskaran, S. / Kim, J. / Dria, K. / Vasiliou, V. / Mochly-Rosen, D. / Hurley, T.D.
External linksJ. Biol. Chem. / PubMed:22021038
MethodsX-ray diffraction
Resolution1.48 - 2.1 Å
Structure data

PDB-3sz9:
Crystal structure of human ALDH2 modified with the beta-elimination product of Aldi-3; 1-(4-ethylbenzene)prop-2-en-1-one
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3sza:
Crystal structure of human ALDH3A1 - apo form
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-3szb:
Crystal structure of human ALDH3A1 modified with the beta-elimination product of Aldi-1; 1-phenyl- 2-propen-1-one
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

Chemicals

ChemComp-NA:
Unknown entry

ChemComp-GAI:
GUANIDINE

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-I3E:
1-(4-ethylphenyl)propan-1-one

ChemComp-HOH:
WATER

ChemComp-K:
Unknown entry

ChemComp-ACT:
ACETATE ION

ChemComp-I1E:
1-phenylpropan-1-one

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / ALDH / Aldi-3 / inhibitor / Rossmann Fold / Oxidoreductase / Covalent adduct / Mitochondria / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex / Aldi-1

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