Structure of PDB 5ih5 Chain A Binding Site BS02

Receptor Information
>5ih5 Chain A (length=287) 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
LRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
Ligand information
Ligand IDAUE
InChIInChI=1S/C12H10ClN7/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)
InChIKeyZWNKKZSRANLVEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(cc(c1)Cl)c2c(nc3c(n2)c(nc(n3)N)N)N
CACTVS 3.385Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Cl)c3
ACDLabs 12.01n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Cl
FormulaC12 H10 Cl N7
Name6-(3-chlorophenyl)pteridine-2,4,7-triamine
ChEMBL
DrugBank
ZINCZINC000526061669
PDB chain5ih5 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ih5 Epiblastin A Induces Reprogramming of Epiblast Stem Cells Into Embryonic Stem Cells by Inhibition of Casein Kinase 1.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		I23 A36 K38 E52 M80 M82 L84 L85 I148
Binding residue
(residue number reindexed from 1)		I22 A35 K37 E51 M79 M81 L83 L84 I147
Annotation score1
Binding affinityMOAD: ic50=0.5uM
PDBbind-CN: -logKd/Ki=6.30,IC50=0.5uM
BindingDB: IC50=5e+2nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5ih5, PDBe:5ih5, PDBj:5ih5
PDBsum5ih5
PubMed27049670
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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