Structure of PDB 5w4w Chain B Binding Site BS01

Receptor Information
>5w4w Chain B (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIE
SKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSL
KTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGL
AKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYV
LMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYL
NFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNML
Ligand information
Ligand ID9WG
InChIInChI=1S/C18H15FN4O/c1-22-10-15-16(18(22)24)13(7-8-20-15)14-9-23(2)21-17(14)11-3-5-12(19)6-4-11/h3-9H,10H2,1-2H3
InChIKeyNGDXEOHYWJHBTJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1Cc2nccc(c3cn(C)nc3c4ccc(F)cc4)c2C1=O
OpenEye OEToolkits 2.0.6Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3C(=O)N(C4)C
ACDLabs 12.01c3(c1c2C(N(Cc2ncc1)C)=O)cn(C)nc3c4ccc(F)cc4
FormulaC18 H15 F N4 O
Name4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-6-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
ChEMBLCHEMBL4445830
DrugBank
ZINC
PDB chain5w4w Chain B Residue 4001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5w4w Identification and Profiling of a Selective and Brain Penetrant Radioligand for in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		I23 A36 K38 M80 M82 L85 I148
Binding residue
(residue number reindexed from 1)		I21 A34 K36 M78 M80 L83 I146
Annotation score1
Binding affinityMOAD: ic50=8nM
BindingDB: IC50=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) D128 K130
Catalytic site (residue number reindexed from 1) D126 K128
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:5w4w, PDBe:5w4w, PDBj:5w4w
PDBsum5w4w
PubMed28609096
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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