Structure of PDB 5oqu Chain A Binding Site BS02

Receptor Information
>5oqu Chain A (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 IDA4B
InChIInChI=1S/C14H14ClNO/c1-17-14-5-3-2-4-12(14)11-7-6-10(9-16)8-13(11)15/h2-8H,9,16H2,1H3
InChIKeyLRYGKGSWWOPVKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccccc1c2ccc(cc2Cl)CN
CACTVS 3.385COc1ccccc1c2ccc(CN)cc2Cl
FormulaC14 H14 Cl N O
Name[3-chloranyl-4-(2-methoxyphenyl)phenyl]methanamine
ChEMBLCHEMBL4225463
DrugBank
ZINC
PDB chain5oqu Chain A Residue 402 [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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PDB5oqu Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Resolution2.324 Å
Binding residue
(original residue number in PDB)		L124 P159 V162 M221 M225
Binding residue
(residue number reindexed from 1)		L121 P156 V159 M218 M222
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.61,Kd=244uM
BindingDB: IC50=493000nM
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:5oqu, PDBe:5oqu, PDBj:5oqu
PDBsum5oqu
PubMed29732088
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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