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Structure paper

TitleCharacterization of Two Distinct Structural Classes of Selective Aldehyde Dehydrogenase 1A1 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 1964-1975, Year 2015
Publish dateOct 17, 2014 (structure data deposition date)
AuthorsMorgan, C.A. / Hurley, T.D.
External linksJ. Med. Chem. / PubMed:25634381
MethodsX-ray diffraction
Resolution1.8 - 1.95 Å
Structure data

PDB-4wp7:
Structure of human ALDH1A1 with inhibitor CM026
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4wpn:
Structure of human ALDH1A1 with inhibitor CM053
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-4x4l:
Structure of human ALDH1A1 with inhibitor CM037
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

Chemicals

ChemComp-YB:
YTTERBIUM (III) ION

ChemComp-3SR:
8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-3ST:
1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide

ChemComp-3XG:
ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate

ChemComp-NAI:
1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE

ChemComp-NA:
Unknown entry

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / oxidoreductase enzyme inhibitor / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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