Structure of PDB 5osz Chain A Binding Site BS03

Receptor Information
>5osz 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 IDAHK
InChIInChI=1S/C24H24ClN3/c1-2-18-7-3-4-8-19(18)20-12-11-17(15-21(20)25)16-26-14-13-24-27-22-9-5-6-10-23(22)28-24/h3-12,15,26H,2,13-14,16H2,1H3,(H,27,28)/p+1
InChIKeyKRBLCAFSNUMAQS-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.385CCc1ccccc1c2ccc(C[NH2+]CCc3[nH]c4ccccc4n3)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)C[NH2+]CCc3[nH]c4ccccc4n3
FormulaC24 H25 Cl N3
Name2-(1~{H}-benzimidazol-2-yl)ethyl-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]azanium
ChEMBL
DrugBank
ZINC
PDB chain5osz 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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PDB5osz Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D205 Y239 E264 L265 D266
Binding residue
(residue number reindexed from 1)		D203 Y237 E262 L263 D264
Annotation score1
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:5osz, PDBe:5osz, PDBj:5osz
PDBsum5osz
PubMed29732088
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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