Structure of PDB 5okt Chain A Binding Site BS01

Receptor Information
>5okt 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]
RVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIES
KIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLK
TVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLA
KKYRQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNL
GSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSL
RFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
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 A 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 A36 L85 G86 L135
Binding residue
(residue number reindexed from 1)		I12 L22 A33 L82 G83 L132
Annotation score1
Binding affinityMOAD: ic50=317nM
PDBbind-CN: -logKd/Ki=6.03,IC50=0.93uM
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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