Structure of PDB 5cu0 Chain A Binding Site BS01

Receptor Information
>5cu0 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]
SGPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYS
EVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIV
KDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMG
IMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPE
LLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGT
EDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFL
DKLLRYDHQSRLTAREAMEHPYFYTVV
Ligand information
Ligand ID54R
InChIInChI=1S/C18H21ClN2O/c1-14(22)21-11-5-10-20-13-15-8-9-17(18(19)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,20H,5,10-11,13H2,1H3,(H,21,22)
InChIKeyYKOOMRAFJFSHPY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2
CACTVS 3.385CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
ACDLabs 12.01C(C)(NCCCNCc1ccc(c(c1)Cl)c2ccccc2)=O
FormulaC18 H21 Cl N2 O
NameN-(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)acetamide
ChEMBLCHEMBL4117552
DrugBank
ZINC
PDB chain5cu0 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cu0 A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		N118 Y136 M137 P159 H160 V162 I164 M221 M225
Binding residue
(residue number reindexed from 1)		N117 Y135 M136 P158 H159 V161 I163 M220 M224
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1) D155 K157 N160 D174 P183 S193
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:5cu0, PDBe:5cu0, PDBj:5cu0
PDBsum5cu0
PubMed28495381
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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