Structure of PDB 5ih6 Chain A Binding Site BS02

Receptor Information
>5ih6 Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHI
ESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFS
LKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFG
LAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGY
VLMYFNLGSLPWQGLQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRS
LRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNML
Ligand information
Ligand IDAUG
InChIInChI=1S/C12H10BrN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20)
InChIKeyUWFFWZGQGRBIBG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Br
CACTVS 3.385Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Br)c3
OpenEye OEToolkits 2.0.4c1cc(cc(c1)Br)c2c(nc3c(n2)c(nc(n3)N)N)N
FormulaC12 H10 Br N7
Name6-(3-bromophenyl)pteridine-2,4,7-triamine
ChEMBL
DrugBank
ZINCZINC000584905520
PDB chain5ih6 Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ih6 Epiblastin A Induces Reprogramming of Epiblast Stem Cells Into Embryonic Stem Cells by Inhibition of Casein Kinase 1.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I23 A36 M80 M82 L84 L85 L135 I148
Binding residue
(residue number reindexed from 1)		I22 A35 M79 M81 L83 L84 L134 I147
Annotation score1
Binding affinityMOAD: ic50=2.5uM
PDBbind-CN: -logKd/Ki=5.60,IC50=2.5uM
BindingDB: IC50=2.5e+3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D128 K130
Catalytic site (residue number reindexed from 1) D127 K129
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:5ih6, PDBe:5ih6, PDBj:5ih6
PDBsum5ih6
PubMed27049670
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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