Structure of PDB 9epv Chain A Binding Site BS01

Receptor Information
>9epv Chain A (length=329) 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
DKLLRYDHQSRLTAREAMEHPYFYTVVKD
Ligand information
Ligand IDA1H6H
InChIInChI=1S/C30H33ClN4O3S/c1-33-27-11-9-24(17-28(27)34(2)29(33)36)39(37,38)35-14-12-30(13-15-35)18-23(19-30)32-20-21-8-10-25(26(31)16-21)22-6-4-3-5-7-22/h3-11,16-17,23,32H,12-15,18-20H2,1-2H3
InChIKeyVXLVVZOFGXUTDP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C)c2cc(ccc12)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6
OpenEye OEToolkits 2.0.7CN1c2ccc(cc2N(C1=O)C)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(c5)Cl)c6ccccc6
FormulaC30 H33 Cl N4 O3 S
Name5-[[2-[(3-chloranyl-4-phenyl-phenyl)methylamino]-7-azaspiro[3.5]nonan-7-yl]sulfonyl]-1,3-dimethyl-benzimidazol-2-one
ChEMBL
DrugBank
ZINC
PDB chain9epv Chain A Residue 407 [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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PDB9epv Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGC333
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V53 V66 N118 P159 V162 M163 I164 I174
Binding residue
(residue number reindexed from 1)		V52 V65 N117 P158 V161 M162 I163 I173
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
View graph for
Biological Process
External links
PDB RCSB:9epv, PDBe:9epv, PDBj:9epv
PDBsum9epv
PubMed39067440
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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