Structure of PDB 5cx9 Chain B Binding Site BS01

Receptor Information
>5cx9 Chain B (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 ID551
InChIInChI=1S/C20H23ClN2O3/c1-26-20(25)13-19(24)23-11-5-10-22-14-15-8-9-17(18(21)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,22H,5,10-11,13-14H2,1H3,(H,23,24)
InChIKeyMTDVIYKGVPWNHL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
OpenEye OEToolkits 1.9.2COC(=O)CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2
ACDLabs 12.01C(=O)(CC(=O)NCCCNCc1cc(c(cc1)c2ccccc2)Cl)OC
FormulaC20 H23 Cl N2 O3
Namemethyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate
ChEMBLCHEMBL4117028
DrugBank
ZINCZINC000584905140
PDB chain5cx9 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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PDB5cx9 A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Resolution1.732 Å
Binding residue
(original residue number in PDB)		L45 F121 P159 H160 V162 I164 M221 M225
Binding residue
(residue number reindexed from 1)		L43 F119 P157 H158 V160 I162 M219 M223
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1) D154 K156 N159 D173 P182 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:5cx9, PDBe:5cx9, PDBj:5cx9
PDBsum5cx9
PubMed28495381
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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