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TitleMolecular Plasticity of Crystalline CK2 alpha ' Leads to KN2, a Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 1302-1312, Year 2022
Publish dateOct 29, 2020 (structure data deposition date)
AuthorsLindenblatt, D. / Applegate, V. / Nickelsen, A. / Klussmann, M. / Neundorf, I. / Gotz, C. / Jose, J. / Niefind, K.
External linksJ. Med. Chem. / PubMed:34323071
MethodsX-ray diffraction
Resolution0.98 - 1.77 Å
Structure data

PDB-7at5:
Structure of protein kinase ck2 catalytic subunit (csnk2a1 gene product) in complex with the bivalent inhibitor KN2
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-7at9:
Structure of protein kinase ck2 catalytic subunit (csnk2a2 gene product) in complex with the ATP-competitive inhibitor MB002 and the alphaD-pocket ligand 3,4-dichlorophenethylamine
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-7atv:
Structure of protein kinase ck2 catalytic subunit (csnk2a2 gene product) in complex with the bivalent inhibitor KN2
Method: X-RAY DIFFRACTION / Resolution: 0.98 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-RXE:
~{N}'-[2-(3,4-dichlorophenyl)ethyl]-~{N}-[4-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]butyl]butanediamide

ChemComp-42J:
2-(3,4-dichlorophenyl)ethanamine

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-CL:
Unknown entry

ChemComp-4B0:
3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol

ChemComp-NA:
Unknown entry

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / protein kinase CK2 / casein kinase 2 / bivalent inhibitor

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