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Structure of PDB 9epx Chain A Binding Site BS01

Receptor Information
>9epx 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]
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTVVKDQ
Ligand information
Ligand IDA1H6E
InChIInChI=1S/C28H27Cl2N3O2S2/c29-24-14-19(6-8-23(24)20-4-2-1-3-5-20)18-31-21-16-28(17-21)10-12-33(13-11-28)37(34,35)22-7-9-25-26(15-22)36-27(30)32-25/h1-9,14-15,21,31H,10-13,16-18H2
InChIKeyVURJSCMKSUQVTA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2Cl)CNC3CC4(C3)CCN(CC4)S(=O)(=O)c5ccc6c(c5)sc(n6)Cl
FormulaC28 H27 Cl2 N3 O2 S2
Name7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine;
GW2331
ChEMBL
DrugBank
ZINC
PDB chain9epx Chain A Residue 408 [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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PDB9epx Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGC3331
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L45 V53 V66 I95 F113 P159 H160 V162 M163 I164 M225
Binding residue
(residue number reindexed from 1)		L43 V51 V64 I93 F111 P157 H158 V160 M161 I162 M223
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:9epx, PDBe:9epx, PDBj:9epx
PDBsum9epx
PubMed
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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