Structure of PDB 6z84 Chain BBB Binding Site BS01

Receptor Information
>6z84 Chain BBB (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTVVKDQ
Ligand information
Ligand IDQB8
InChIInChI=1S/C20H17N7O/c1-12(28)23-16-3-2-13-6-7-26(17(13)8-16)18-9-19(24-15-4-5-15)27-20(25-18)14(10-21)11-22-27/h2-3,6-9,11,15,24H,4-5H2,1H3,(H,23,28)
InChIKeyDVDLZLUKYIFIOR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc2ccn(c2c1)c3cc(n4c(n3)c(cn4)C#N)NC5CC5
CACTVS 3.385CC(=O)Nc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1
FormulaC20 H17 N7 O
Name~{N}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]ethanamide
ChEMBLCHEMBL2062563
DrugBank
ZINCZINC000084653914
PDB chain6z84 Chain BBB Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6z84 Development of a potent and selective chemical probe for the pleiotropic kinase CK2.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V53 V66 K68 F113 V116 N118 M163 I174 D175
Binding residue
(residue number reindexed from 1)		V51 V64 K66 F111 V114 N116 M161 I172 D173
Annotation score1
Binding affinityBindingDB: IC50=10.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1) D154 K156 N159 D173 S192
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:6z84, PDBe:6z84, PDBj:6z84
PDBsum6z84
PubMed33484635
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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