Structure of PDB 5oty Chain A Binding Site BS02

Receptor Information
>5oty 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 IDAUW
InChIInChI=1S/C24H23Cl2N3/c1-2-17-7-3-4-8-18(17)24-19(25)13-16(14-20(24)26)15-27-12-11-23-28-21-9-5-6-10-22(21)29-23/h3-10,13-14,27H,2,11-12,15H2,1H3,(H,28,29)
InChIKeyNIYHCLSRFWAFPP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1ccccc1c2c(cc(cc2Cl)CNCCc3[nH]c4ccccc4n3)Cl
CACTVS 3.385CCc1ccccc1c2c(Cl)cc(CNCCc3[nH]c4ccccc4n3)cc2Cl
FormulaC24 H23 Cl2 N3
Name2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine
ChEMBLCHEMBL4439686
DrugBank
ZINC
PDB chain5oty Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5oty Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		L124 Y125 P159 H160 V162 M163 I164 M221 M225
Binding residue
(residue number reindexed from 1)		L122 Y123 P157 H158 V160 M161 I162 M219 M223
Annotation score1
Binding affinityBindingDB: IC50=7000nM
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:5oty, PDBe:5oty, PDBj:5oty
PDBsum5oty
PubMed29732088
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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