Structure of PDB 8pvo Chain B Binding Site BS01

Receptor Information
>8pvo Chain B (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 IDFW3
InChIInChI=1S/C27H28ClN3O2S2/c28-25-16-21(6-8-24(25)22-4-2-1-3-5-22)18-29-13-10-20-11-14-31(15-12-20)35(32,33)23-7-9-26-27(17-23)34-19-30-26/h1-9,16-17,19-20,29H,10-15,18H2
InChIKeyVHVPHPDCJZMZGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2Cl)CNCCC3CCN(CC3)S(=O)(=O)c4ccc5c(c4)scn5
CACTVS 3.385Clc1cc(CNCCC2CCN(CC2)[S](=O)(=O)c3ccc4ncsc4c3)ccc1c5ccccc5
FormulaC27 H28 Cl N3 O2 S2
Name2-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine
ChEMBL
DrugBank
ZINC
PDB chain8pvo Chain B Residue 413 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pvo Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric compound FG5
Resolution2.25 Å
Binding residue
(original residue number in PDB)		V66 I95 N118 P159 H160 V162 M163 I174 M221 M225
Binding residue
(residue number reindexed from 1)		V64 I93 N116 P157 H158 V160 M161 I172 M219 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:8pvo, PDBe:8pvo, PDBj:8pvo
PDBsum8pvo
PubMed39067440
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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