Structure of PDB 1eh4 Chain B Binding Site BS01

Receptor Information
>1eh4 Chain B (length=293) Species: 4896 (Schizosaccharomyces pombe) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVVGVHYKVGRRIGEGSFGVIFEGTNLLNNQQVAIKFEPRRSDAPQLRDE
YRTYKLLAGCTGIPNVYYFGQEGLHNVLVIDLLGPSLEDLLDLCGRKFSV
KTVAMAAKQMLARVQSIHEKSLVYRDIKPDNFLIGRPNSKNANMIYVVDF
GMVKFYRDPVTKQHIPYREKKNLSGTARYMSINTHLGREQSRRDDLEALG
HVFMYFLRGSLPWQGLKAATNKQKYERIGEKKQSTPLRELCAGFPEEFYK
YMHYARNLAFDATPDYDYLQGLFSKVLERLNTTEDENFDWNLL
Ligand information
Ligand IDIC1
InChIInChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+
InChIKeyJBJYTZXCZDNOJW-JLHYYAGUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(c(c(c1)OC)C=C2c3ccccc3NC2=O)OC
ACDLabs 10.04O=C2C(\c1ccccc1N2)=C\c3c(OC)cc(OC)cc3OC
OpenEye OEToolkits 1.5.0COc1cc(c(c(c1)OC)\C=C\2/c3ccccc3NC2=O)OC
CACTVS 3.341COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc23)c(OC)c1
CACTVS 3.341COc1cc(OC)c(C=C2C(=O)Nc3ccccc23)c(OC)c1
FormulaC18 H17 N O4
Name3-[(2,4,6-TRIMETHOXY-PHENYL)-METHYLENE]-INDOLIN-2-ONE;
IC261
ChEMBLCHEMBL489156
DrugBankDB03083
ZINCZINC000000136945
PDB chain1eh4 Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1eh4 Crystal Structure of a Conformation-Selective Casein Kinase-1 Inhibitor
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I18 E20 G21 I26 K41 E55 L88 L138 V153 D154
Binding residue
(residue number reindexed from 1)		I13 E15 G16 I21 K36 E50 L83 L133 V148 D149
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1eh4, PDBe:1eh4, PDBj:1eh4
PDBsum1eh4
PubMed10749871
UniProtP40233|CKI1_SCHPO Casein kinase I homolog 1 (Gene Name=cki1)

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