Structure of PDB 4kba Chain A Binding Site BS01

Receptor Information
>4kba Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIE
SKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSL
KTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGL
AKKYGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLRISE
KKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQ
GFSYDYVFDWNML
Ligand information
Ligand ID1QM
InChIInChI=1S/C18H17FN4O/c1-23-11-15(17(22-23)12-2-4-13(19)5-3-12)14-6-7-21-16-10-20-8-9-24-18(14)16/h2-7,11,20H,8-10H2,1H3
InChIKeyRDUXJEGWTNOYDA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3OCCNC4
CACTVS 3.370Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4
ACDLabs 12.01Fc1ccc(cc1)c2nn(cc2c4ccnc3c4OCCNC3)C
FormulaC18 H17 F N4 O
Name9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine
ChEMBLCHEMBL2420703
DrugBank
ZINCZINC000095921280
PDB chain4kba Chain A Residue 401 [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]
PDB4kba Ligand-protein interactions of selective casein kinase 1 delta inhibitors.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		I23 A36 K38 M80 M82 L85 G86 L135 I148
Binding residue
(residue number reindexed from 1)		I21 A34 K36 M78 M80 L83 G84 L133 I146
Annotation score1
Binding affinityMOAD: ic50=6nM
PDBbind-CN: -logKd/Ki=8.22,IC50=6.0nM
BindingDB: IC50=6.0nM
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:4kba, PDBe:4kba, PDBj:4kba
PDBsum4kba
PubMed23919824
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

[Back to BioLiP]