Structure of PDB 5okt Chain B Binding Site BS01

Receptor Information
>5okt Chain B (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIES
KIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLK
TVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLA
KKYRHIPYRENTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLP
WQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDD
KPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
Ligand information
Ligand ID9XK
InChIInChI=1S/C22H18N4O2S3/c1-13-7-8-15-17(11-13)31-21(23-15)25-18(27)12-30-22-24-16-9-10-29-19(16)20(28)26(22)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,23,25,27)
InChIKeyWRKPZSMRWPJJDH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2nc(NC(=O)CSC3=NC4=C(SCC4)C(=O)N3c5ccccc5)sc2c1
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)sc(n2)NC(=O)CSC3=NC4=C(C(=O)N3c5ccccc5)SCC4
FormulaC22 H18 N4 O2 S3
Name~{N}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylidene-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]ethanamide
ChEMBLCHEMBL1257064
DrugBank
ZINCZINC000002719689
PDB chain5okt Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5okt Discovery of Inhibitor of Wnt Production 2 (IWP-2) and Related Compounds As Selective ATP-Competitive Inhibitors of Casein Kinase 1 (CK1) delta / epsilon.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		I15 L25 E34 A36 L84 L85 G86 L135
Binding residue
(residue number reindexed from 1)		I12 L22 E31 A33 L81 L82 G83 L132
Annotation score1
Binding affinityMOAD: ic50=317nM
Enzymatic activity
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:5okt, PDBe:5okt, PDBj:5okt
PDBsum5okt
PubMed29630366
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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