Structure of PDB 2pvm Chain A Binding Site BS01

Receptor Information
>2pvm Chain A (length=328) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFE
GINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQH
SKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHR
DVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVD
LQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLN
AYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLL
RYDHQERLTALEAMTHPYFQQVRAAENS
Ligand information
Ligand IDP29
InChIInChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)
InChIKeyIWUUKHQIKFHWIW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N#Cc1cnn2c(NCCc3[nH]cnc3)nc(Nc4ccccc4)nc12
OpenEye OEToolkits 1.5.0c1ccc(cc1)Nc2nc3c(cnn3c(n2)NCCc4cnc[nH]4)C#N
ACDLabs 10.04N#Cc4cnn1c4nc(nc1NCCc2cncn2)Nc3ccccc3
FormulaC17 H15 N9
Name4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
ChEMBLCHEMBL389767
DrugBankDB08345
ZINCZINC000016052401
PDB chain2pvm Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2pvm Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V45 V53 I66 Y115 V116 M163 I174
Binding residue
(residue number reindexed from 1)		V40 V48 I61 Y110 V111 M158 I169
Annotation score1
Binding affinityMOAD: Ki=0.36uM
PDBbind-CN: -logKd/Ki=6.44,Ki=0.36uM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1) D151 K153 N156 D170 S189
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
GO:0044024 histone H2AS1 kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0051726 regulation of cell cycle
Cellular Component
GO:0005634 nucleus
GO:0005829 cytosol
GO:0005956 protein kinase CK2 complex
GO:0043231 intracellular membrane-bounded organelle

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2pvm, PDBe:2pvm, PDBj:2pvm
PDBsum2pvm
PubMed17540560
UniProtP28523|CSK2A_MAIZE Casein kinase II subunit alpha (Gene Name=ACK2)

[Back to BioLiP]