Structure of PDB 8izc Chain B Binding Site BS01

Receptor Information
>8izc Chain B (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESK
IYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKT
VLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAK
KYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLM
YFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNF
CRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
Ligand information
Ligand IDS93
InChIInChI=1S/C18H21ClFN5O2/c1-18(2,3)22-17(27)24-6-7-25-13(9-24)14(16(21)26)15(23-25)10-4-5-12(20)11(19)8-10/h4-5,8H,6-7,9H2,1-3H3,(H2,21,26)(H,22,27)
InChIKeyPJIBAKKGFKDBLW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)NC(=O)N1CCn2c(c(c(n2)c3ccc(c(c3)Cl)F)C(=O)N)C1
CACTVS 3.385CC(C)(C)NC(=O)N1CCn2nc(c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1
FormulaC18 H21 Cl F N5 O2
Name~{N}5-~{tert}-butyl-2-(3-chloranyl-4-fluoranyl-phenyl)-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
ChEMBL
DrugBank
ZINC
PDB chain8izc Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8izc The Discovery of BMS-986164, a Potent, Selective and Orally Efficacious CK1d/e/a Inhibitor from Pyrazolo-Piperazine Chemotype
Resolution1.45 Å
Binding residue
(original residue number in PDB)		I15 I23 A36 K38 M82 L84 L85 G86 L135
Binding residue
(residue number reindexed from 1)		I11 I19 A32 K34 M78 L80 L81 G82 L131
Annotation score1
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:8izc, PDBe:8izc, PDBj:8izc
PDBsum8izc
PubMed
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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