Structure of PDB 5h8g Chain A Binding Site BS01

Receptor Information
>5h8g Chain A (length=324) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKKKKKIKREIKILENLRGGPNIITLADIVKDP
VSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMH
RDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLV
DYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDL
YDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKL
LRYDHQSRLTAREAMEHPYFYTVV
Ligand information
Ligand ID5Y4
InChIInChI=1S/C23H29N9O/c1-15(33)26-19-11-18(7-8-20(19)31(4)10-9-30(2)3)27-21-12-22(28-17-5-6-17)32-23(29-21)16(13-24)14-25-32/h7-8,11-12,14,17,28H,5-6,9-10H2,1-4H3,(H,26,33)(H,27,29)
InChIKeySRABOMKMQRYXIK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(=O)Nc1cc(ccc1N(C)CCN(C)C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4
CACTVS 3.385CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O
FormulaC23 H29 N9 O
Name~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide
ChEMBLCHEMBL3103191
DrugBank
ZINCZINC000103228958
PDB chain5h8g Chain A Residue 421 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5h8g Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V53 V66 K68 I95 F113 V116 M163 I174 D175
Binding residue
(residue number reindexed from 1)		V51 V64 K66 I91 F109 V112 M159 I170 D171
Annotation score1
Binding affinityMOAD: Kd=48.2pM
PDBbind-CN: -logKd/Ki=10.32,Kd=48.2pM
BindingDB: IC50=<3.0nM,Kd=48nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1) D152 K154 N157 D171 P180 S190
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
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5h8g, PDBe:5h8g, PDBj:5h8g
PDBsum5h8g
PubMed26985319
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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