Structure of PDB 5csh Chain B Binding Site BS01

Receptor Information
>5csh Chain B (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYS
EVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIV
KDPVSRTPALVFEHVNNTDFQTLTDYDIRFYMYEILKALDYCHSMGIMHR
DVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVD
YQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLY
DYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLL
RYDHQSRLTAREAMEHPYFYTVV
Ligand information
Ligand ID54E
InChIInChI=1S/C13H12ClN/c14-13-8-10(9-15)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9,15H2
InChIKeyCUCWYGFPAKDUOM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCc1ccc(c(Cl)c1)c2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc(cc2Cl)CN
ACDLabs 12.01Clc1cc(ccc1c2ccccc2)CN
FormulaC13 H12 Cl N
Name1-(2-chlorobiphenyl-4-yl)methanamine
ChEMBLCHEMBL4117419
DrugBank
ZINCZINC000236223379
PDB chain5csh Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5csh Specific inhibition of CK2 alpha from an anchor outside the active site.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		Y136 P159 V162 I164
Binding residue
(residue number reindexed from 1)		Y131 P154 V157 I159
Annotation score1
Binding affinityMOAD: Kd=270uM
BindingDB: IC50=500000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1) D151 K153 N156 D170 P179 S189
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:5csh, PDBe:5csh, PDBj:5csh
PDBsum5csh
PubMed28451126
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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