Structure of PDB 5orj Chain B Binding Site BS04

Receptor Information
>5orj Chain B (length=324) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEV
FEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKD
PVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIM
HRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELL
VDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTED
LYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDK
LLRYDHQSRLTAREAMEHPYFYTV
Ligand information
Ligand IDA4Q
InChIInChI=1S/C15H16ClN/c1-2-12-5-3-4-6-13(12)14-8-7-11(10-17)9-15(14)16/h3-9H,2,10,17H2,1H3
InChIKeyVCAZMKAHPZWESR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)CN
CACTVS 3.385CCc1ccccc1c2ccc(CN)cc2Cl
FormulaC15 H16 Cl N
Name[3-chloranyl-4-(2-ethylphenyl)phenyl]methanamine
ChEMBLCHEMBL4224990
DrugBank
ZINC
PDB chain5orj Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5orj Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		F121 P159 V162 M221 M225
Binding residue
(residue number reindexed from 1)		F118 P156 V159 M218 M222
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.77,Kd=17uM
BindingDB: IC50=160000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1) D153 K155 N158 D172 S191
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:5orj, PDBe:5orj, PDBj:5orj
PDBsum5orj
PubMed29732088
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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