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TitleStructural, Biochemical, and Computational Studies Reveal the Mechanism of Selective Aldehyde Dehydrogenase 1A1 Inhibition by Cytotoxic Duocarmycin Analogues.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 54, Page 13550-, Year 2015
Publish dateAug 7, 2015 (structure data deposition date)
AuthorsKoch, M.F. / Harteis, S. / Blank, I.D. / Pestel, G. / Tietze, L.F. / Ochsenfeld, C. / Schneider, S. / Sieber, S.A.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:26373694
MethodsX-ray diffraction
Resolution1.7 - 2.08 Å
Structure data

PDB-5abm:
Sheep aldehyde dehydrogenase 1A1
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-5ac0:
ovis aries Aldehyde Dehydrogenase 1A1 in complex with a duocarmycin analog
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5ac1:
Sheep aldehyde dehydrogenase 1A1 with duocarmycin analog inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.08 Å

PDB-5ac2:
human aldehyde dehydrogenase 1A1 with duocarmycin analog
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

Chemicals

ChemComp-TXE:
[[(2R,3S,4R,5R)-5-[(3R)-3-aminocarbonyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-ph

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-NAD:
NICOTINAMIDE-ADENINE-DINUCLEOTIDE / NAD*YM

ChemComp-K9P:
1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one

ChemComp-YB:
YTTERBIUM (III) ION

Source
  • ovis aries (sheep)
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / OXIDATION-REDUCTION PROCESS / ACTIVITY / ALDEHYDE DEHYDROGENASE ACTIVITY

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