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Structure of PDB 9epy Chain A Binding Site BS01

Receptor Information
>9epy 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 IDA1H6G
InChIInChI=1S/C29H30ClN3O2S2/c1-20-32-27-10-8-24(16-28(27)36-20)37(34,35)33-13-11-29(12-14-33)17-23(18-29)31-19-21-7-9-25(26(30)15-21)22-5-3-2-4-6-22/h2-10,15-16,23,31H,11-14,17-19H2,1H3
InChIKeyKGQFEPCEZKSRQT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6
OpenEye OEToolkits 2.0.7Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(c5)Cl)c6ccccc6
FormulaC29 H30 Cl N3 O2 S2
Name~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-7-azaspiro[3.5]nonan-2-amine
ChEMBL
DrugBank
ZINC
PDB chain9epy Chain A Residue 409 [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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PDB9epy Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGC3330
Resolution2.65 Å
Binding residue
(original residue number in PDB)		V53 V66 I95 F113 N118 Y136 P159 H160 V162 M163 I164
Binding residue
(residue number reindexed from 1)		V52 V65 I94 F112 N117 Y135 P158 H159 V161 M162 I163
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:9epy, PDBe:9epy, PDBj:9epy
PDBsum9epy
PubMed39067440
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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