Structure of PDB 5mod Chain A Binding Site BS01

Receptor Information
>5mod 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 ID86L
InChIInChI=1S/C10H14ClNO/c1-7(2)13-10-4-3-8(6-12)5-9(10)11/h3-5,7H,6,12H2,1-2H3
InChIKeyIMVIKRQERQOQKJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)Oc1ccc(cc1Cl)CN
CACTVS 3.385CC(C)Oc1ccc(CN)cc1Cl
FormulaC10 H14 Cl N O
Name(3-chloranyl-4-propan-2-yloxy-phenyl)methanamine
ChEMBLCHEMBL4117551
DrugBank
ZINCZINC000042303273
PDB chain5mod Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mod A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		N118 F121 P159 V162 I164 M225
Binding residue
(residue number reindexed from 1)		N117 F120 P158 V161 I163 M224
Annotation score1
Binding affinityMOAD: Kd=300uM
PDBbind-CN: -logKd/Ki=3.52,Kd=300uM
BindingDB: IC50=3000000nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5mod, PDBe:5mod, PDBj:5mod
PDBsum5mod
PubMed28495381
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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