Structure of PDB 8izc Chain A Binding Site BS01

Receptor Information
>8izc Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVGNRYRLGRKIGFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIY
KMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVL
LLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKY
RDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYF
NLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCR
SLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
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 A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 M80 M82 L84 L85 G86 L135
Binding residue
(residue number reindexed from 1)		I12 I17 A30 K32 M74 M76 L78 L79 G80 L129
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8izc, PDBe:8izc, PDBj:8izc
PDBsum8izc
PubMed
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

[Back to BioLiP]