3BE9

Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities

Summary for 3BE9

• Entry DOI: 10.2210/pdb3be9/pdb
• Related: 2PVH 2PVJ 2PVK 2PVL 2PVM 2PVN
• Descriptor: Casein kinase II subunit alpha, 19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one (3 entities in total)
• Functional Keywords: structure-based drug design, enzyme-inhibitor complex, casein kinase ii, protein kinase ck2, atp-binding, nucleotide-binding, serine/threonine-protein kinase, transferase
• Biological source: Zea mays (Maize)
• Total number of polymer chains: 1
• Total formula weight: 41813.88

Authors

Nie, Z.,Perretta, C.,Erickson, P.,Margosiak, S.,Lu, J.,Averill, A.,Almassy, R.,Chu, S. (deposition date: 2007-11-16, release date: 2008-11-18, Last modification date: 2024-10-30)

Primary citation

Nie, Z.,Perretta, C.,Erickson, P.,Margosiak, S.,Lu, J.,Averill, A.,Almassy, R.,Chu, S.
Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities.
Bioorg.Med.Chem.Lett., 18:619-623, 2008

PubMed Abstract: A series of macrocyclic derivatives has been designed and synthesized based on the X-ray co-crystal structures of pyrazolo[1,5-a] [1,3,5]triazines with corn CK2 (cCK2) protein. Bioassays demonstrated that these macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds are potent CK2 inhibitors with K(i) around 1.0 nM and strongly inhibit cancer cell growth with IC(50) as low as approximately 100 nM.

PubMed: 18055206
DOI: 10.1016/j.bmcl.2007.11.074

Experimental method

X-RAY DIFFRACTION (2 Å)