Structure of PDB 4kb8 Chain B Binding Site BS01

Receptor Information
>4kb8 Chain B (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECQLHIESKIYKM
MQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLL
ADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRD
ARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNL
GSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSL
RFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNML
Ligand information
Ligand ID1QO
InChIInChI=1S/C16H14N4/c1-2-5-13(6-3-1)11-19-16-18-10-8-15(20-16)14-7-4-9-17-12-14/h1-10,12H,11H2,(H,18,19,20)
InChIKeyJTYLHRZXSYVYMO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C(Nc1nccc(n1)c2cccnc2)c3ccccc3
ACDLabs 12.01n1c(ccnc1NCc2ccccc2)c3cccnc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNc2nccc(n2)c3cccnc3
FormulaC16 H14 N4
NameN-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine
ChEMBL
DrugBank
ZINCZINC000095920868
PDB chain4kb8 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kb8 Ligand-protein interactions of selective casein kinase 1 delta inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		I23 A36 K38 Y56 M82 L85 L135 I148
Binding residue
(residue number reindexed from 1)		I21 A34 K36 Y48 M74 L77 L127 I140
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D128 K130
Catalytic site (residue number reindexed from 1) D120 K122
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:4kb8, PDBe:4kb8, PDBj:4kb8
PDBsum4kb8
PubMed23919824
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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