Structure of PDB 9epw Chain B Binding Site BS01

Receptor Information
>9epw Chain B (length=331) 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
KLLRYDHQSRLTAREAMEHPYFYTVVKDQAR
Ligand information
Ligand IDA1H6F
InChIInChI=1S/C30H32ClN3O2S/c1-22-18-26-8-5-9-29(30(26)33-20-22)37(35,36)34-16-13-23(14-17-34)12-15-32-21-24-10-11-27(28(31)19-24)25-6-3-2-4-7-25/h2-11,18-20,23,32H,12-17,21H2,1H3
InChIKeyLNWTVKFMHFSNBQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc2cccc(c2nc1)S(=O)(=O)N3CCC(CC3)CCNCc4ccc(c(c4)Cl)c5ccccc5
CACTVS 3.385Cc1cnc2c(cccc2[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3)c1
FormulaC30 H32 Cl N3 O2 S
Name~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine;
SCH66336
ChEMBL
DrugBank
ZINC
PDB chain9epw Chain B Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB9epw Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGC3336
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L45 V53 N118 F121 I140 H160 V162 M163 I164 I174 M225
Binding residue
(residue number reindexed from 1)		L43 V51 N116 F119 I138 H158 V160 M161 I162 I172 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
View graph for
Biological Process
External links
PDB RCSB:9epw, PDBe:9epw, PDBj:9epw
PDBsum9epw
PubMed39067440
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

[Back to BioLiP]