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Structure paper

TitleMetadynamics simulations of CK2 compound unbinding to understand slow dissociation kinetics.
Journal, issue, pagesTo Be Published
Publish dateNov 11, 2020 (structure data deposition date)
AuthorsDate, M.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution2.25 - 2.45 Å
Structure data

PDB-7ay9:
Crystal structure of CK2 bound by compound 7
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-7aya:
Crystal structure of CK2 bound by compound 9
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-S92:
7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-S8W:
~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Inhibitor / kinase

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