Structure of PDB 5os8 Chain A Binding Site BS01

Receptor Information
>5os8 Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTVVK
Ligand information
Ligand IDJ27
InChIInChI=1S/C14H13ClFN/c1-9-6-11(16)3-5-12(9)13-4-2-10(8-17)7-14(13)15/h2-7H,8,17H2,1H3/p+1
InChIKeyNTGIJTSMASUCKW-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(ccc1c2ccc(cc2Cl)C[NH3+])F
CACTVS 3.385Cc1cc(F)ccc1c2ccc(C[NH3+])cc2Cl
FormulaC14 H14 Cl F N
Name[3-chloranyl-4-(4-fluoranyl-2-methyl-phenyl)phenyl]methylazanium
ChEMBL
DrugBank
ZINC
PDB chain5os8 Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5os8 Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		P159 V162 I164 M221 L222 M225
Binding residue
(residue number reindexed from 1)		P157 V160 I162 M219 L220 M223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.98,Kd=105uM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1) D154 K156 N159 D173 S192
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5os8, PDBe:5os8, PDBj:5os8
PDBsum5os8
PubMed29732088
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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