Structure of PDB 5h8e Chain B Binding Site BS01

Receptor Information
>5h8e Chain B (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYS
EVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIV
KDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMG
IMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPE
LLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGT
EDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFL
DKLLRYDHQSRLTAREAMEHPYFYTVVKDQA
Ligand information
Ligand ID5Y3
InChIInChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
InChIKeyFBMJGDCKBKUMJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O
OpenEye OEToolkits 2.0.4CC(=O)Nc1cc(ccc1N(C)CCN)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4
FormulaC21 H25 N9 O
Name~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
ChEMBLCHEMBL3103192
DrugBank
ZINCZINC000103228961
PDB chain5h8e Chain B Residue 423 [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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PDB5h8e Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		L45 V53 V66 K68 I95 F113 V116 N161 M163 I174 D175
Binding residue
(residue number reindexed from 1)		L44 V52 V65 K67 I94 F112 V115 N160 M162 I173 D174
Annotation score1
Binding affinityMOAD: Kd=6.33pM
BindingDB: Kd=6.3nM,IC50=<3.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1) D155 K157 N160 D174 P183 S193
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:5h8e, PDBe:5h8e, PDBj:5h8e
PDBsum5h8e
PubMed26985319
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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