Structure of PDB 4hni Chain A Binding Site BS01

Receptor Information
>4hni Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRVGNKYRLGRKIGSGSFGDIYLGANIASGEEVAIKLECVHIESKFYKMM
QGGVGIPSIKWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLA
DQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDA
RTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLG
SLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFSTYLNFCRSLR
FDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNML
Ligand information
Ligand ID16W
InChIInChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)
InChIKeyAUMDBEHGJRZSOO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C4CCOCC4
ACDLabs 12.01Clc4cccc(OCc1nn(c2ncnc(N)c12)C3CCOCC3)c4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)OCc2c3c(ncnc3n(n2)C4CCOCC4)N
FormulaC17 H18 Cl N5 O2
Name3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL2069623
DrugBank
ZINCZINC000043207291
PDB chain4hni Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hni Structural basis for the potent and selective inhibition of casein kinase 1 epsilon.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		I15 A36 K38 M80 M82 L84 L85 L135 F150
Binding residue
(residue number reindexed from 1)		I13 A34 K36 M71 M73 L75 L76 L126 F141
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.49,IC50=32nM
BindingDB: IC50=32nM
Enzymatic activity
Catalytic site (original residue number in PDB) D128 K130
Catalytic site (residue number reindexed from 1) D119 K121
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:4hni, PDBe:4hni, PDBj:4hni
PDBsum4hni
PubMed23106386
UniProtP49674|KC1E_HUMAN Casein kinase I isoform epsilon (Gene Name=CSNK1E)

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