Structure of PDB 8p06 Chain B Binding Site BS01

Receptor Information
>8p06 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 IDWAU
InChIInChI=1S/C17H14N10/c18-7-11-8-22-27-16(24-12-1-2-12)6-14(25-17(11)27)23-13-3-4-19-15(5-13)26-9-20-21-10-26/h3-6,8-10,12,24H,1-2H2,(H,19,23,25)
InChIKeyZJVFPYPVBVBLGY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cnc(cc1Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4)n5cnnc5
CACTVS 3.385N#Cc1cnn2c(NC3CC3)cc(Nc4ccnc(c4)n5cnnc5)nc12
FormulaC17 H14 N10
Name7-(cyclopropylamino)-5-[[2-(1,2,4-triazol-4-yl)pyridin-4-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain8p06 Chain B Residue 404 [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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PDB8p06 Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((2-(4H-1,2,4-triazol-4-yl)pyridin-4-yl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V53 V66 K68 F113 V116 N118 M163 I174 D175
Binding residue
(residue number reindexed from 1)		V52 V65 K67 F112 V115 N117 M162 I173 D174
Annotation score1
Enzymatic activity
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8p06, PDBe:8p06, PDBj:8p06
PDBsum8p06
PubMed38959455
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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