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

Related2PVH 2PVJ 2PVK 2PVL 2PVM 2PVN
DescriptorCasein 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 Keywordsstructure-based drug design, enzyme-inhibitor complex, casein kinase ii, protein kinase ck2, atp-binding, nucleotide-binding, serine/threonine-protein kinase, transferase
Biological sourceZea mays (Maize)
Total number of polymer chains1
Total molecular weight41813.88
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: 2018-04-04)
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: 18055206 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2007.11.074
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2 Å)
?

Structure validation

ClashscoreRamachandran outliersSidechain outliers9 0.6% 1.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
170383
PDB entries from 2020-10-28