Structure of PDB 5orj Chain A Binding Site BS06

Receptor Information
>5orj Chain A (length=325) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTV
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 A Residue 406 [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)		Q36 Y39 I69 D103 T108 A110
Binding residue
(residue number reindexed from 1)		Q34 Y37 I67 D101 T106 A108
Annotation score1
Binding affinityBindingDB: IC50=160000nM
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:5orj, PDBe:5orj, PDBj:5orj
PDBsum5orj
PubMed29732088
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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