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Structure paper

TitleEnhanced Properties of a Benzimidazole Benzylpyrazole Lysine Demethylase Inhibitor: Mechanism-of-Action, Binding Site Analysis, and Activity in Cellular Models of Prostate Cancer.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 14266-14282, Year 2021
Publish dateMar 30, 2018 (structure data deposition date)
AuthorsCarter, D.M. / Specker, E. / Malecki, P.H. / Przygodda, J. / Dudaniec, K. / Weiss, M.S. / Heinemann, U. / Nazare, M. / Gohlke, U.
External linksJ. Med. Chem. / PubMed:34555281
MethodsX-ray diffraction
Resolution1.78 - 1.83 Å
Structure data

PDB-6g5w:
Crystal Structure of KDM4A with compound YP-03-038
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-6g5x:
Crystal Structure of KDM4A with compound YP-02-145
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-NI:
NICKEL (II) ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-CIT:
CITRIC ACID

ChemComp-NA:
Unknown entry

ChemComp-ENZ:
(4~{R})-5-methyl-4-phenyl-2-pyridin-2-yl-pyrazolidin-3-one

ChemComp-HOH:
WATER

ChemComp-GOL:
GLYCEROL

ChemComp-MY7:
2-(3-methyl-5-oxidanylidene-4-phenyl-4~{H}-pyrazol-1-yl)-3~{H}-benzimidazole-5-carboxylic acid

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / KDM4A / ligand binding / drug design / inhibitor design / cancer / epigenetics / JMJD2A

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