Structure of PDB 8pvp Chain B Binding Site BS01

Receptor Information
>8pvp Chain B (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEV
FEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKD
PVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIM
HRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELL
VDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTED
LYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDK
LLRYDHQSRLTAREAMEHPYFYTVVKDQ
Ligand information
Ligand IDFWU
InChIInChI=1S/C27H28ClN3O2S/c28-26-18-21(12-13-24(26)22-8-3-1-4-9-22)19-29-15-5-2-6-16-31-34(32,33)27-11-7-10-23-20-30-17-14-25(23)27/h1,3-4,7-14,17-18,20,29,31H,2,5-6,15-16,19H2
InChIKeySPGSRHRSSFONGK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1cc(CNCCCCCN[S](=O)(=O)c2cccc3cnccc23)ccc1c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2Cl)CNCCCCCNS(=O)(=O)c3cccc4c3ccnc4
FormulaC27 H28 Cl N3 O2 S
Name~{N}-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]isoquinoline-5-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8pvp Chain B Residue 401 [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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PDB8pvp Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric compound FGJG18
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L45 V66 M137 H160 V162 M163 I164 I174 M225
Binding residue
(residue number reindexed from 1)		L42 V63 M134 H157 V159 M160 I161 I171 M222
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8pvp, PDBe:8pvp, PDBj:8pvp
PDBsum8pvp
PubMed39067440
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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