Structure of PDB 9eq0 Chain B Binding Site BS01

Receptor Information
>9eq0 Chain B (length=324) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKTLTDYDIRFYMYEILKALDYCHSMGIMHRD
VKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDY
QMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYD
YIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLR
YDHQSRLTAREAMEHPYFYTVVKD
Ligand information
Ligand IDA1H6D
InChIInChI=1S/C26H26ClN3O2S/c27-25-17-20(11-12-23(25)21-7-2-1-3-8-21)18-28-14-4-5-15-30-33(31,32)26-10-6-9-22-19-29-16-13-24(22)26/h1-3,6-13,16-17,19,28,30H,4-5,14-15,18H2
InChIKeyDYSFDQWRJKODKB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNS(=O)(=O)c3cccc4c3ccnc4
CACTVS 3.385Clc1cc(CNCCCCN[S](=O)(=O)c2cccc3cnccc23)ccc1c4ccccc4
FormulaC26 H26 Cl N3 O2 S
Name~{N}-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butyl]isoquinoline-5-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain9eq0 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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PDB9eq0 Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGJG12
Resolution3.15 Å
Binding residue
(original residue number in PDB)		L45 P159 H160 V162 M163 I164 I174 M225
Binding residue
(residue number reindexed from 1)		L43 P153 H154 V156 M157 I158 I168 M219
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:9eq0, PDBe:9eq0, PDBj:9eq0
PDBsum9eq0
PubMed39067440
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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