Structure of PDB 4hnf Chain A Binding Site BS01

Receptor Information
>4hnf Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKPQLHIESKI
YKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTV
LLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKK
YRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMY
FNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFC
RSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
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 chain4hnf 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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PDB4hnf Structural basis for the potent and selective inhibition of casein kinase 1 epsilon.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		G16 S17 A36 K38 E52 M80 M82 L85
Binding residue
(residue number reindexed from 1)		G14 S15 A34 K36 E47 M75 M77 L80
Annotation score1
Binding affinityMOAD: ic50=711nM
PDBbind-CN: -logKd/Ki=6.15,IC50=711nM
BindingDB: IC50=711nM
Enzymatic activity
Catalytic site (original residue number in PDB) D128 K130
Catalytic site (residue number reindexed from 1) D123 K125
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.11.26: [tau protein] kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:4hnf, PDBe:4hnf, PDBj:4hnf
PDBsum4hnf
PubMed23106386
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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