Structure of PDB 4kbk Chain C Binding Site BS01

Receptor Information
>4kbk Chain C (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVGNRYRLGRKIGSGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIY
KMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVL
LLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKY
HIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPW
QGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDK
PDYSYLRQLFRNLFHRQGFSYDYVFDWNML
Ligand information
Ligand ID1QG
InChIInChI=1S/C19H19FN4O/c1-24-11-16(19(23-24)13-2-4-15(20)5-3-13)14-6-7-21-17(10-14)18-12-25-9-8-22-18/h2-7,10-11,18,22H,8-9,12H2,1H3/t18-/m1/s1
InChIKeyZVSNVLKUNCNJEG-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cn1cc(c2ccnc(c2)[C@H]3COCCN3)c(n1)c4ccc(F)cc4
OpenEye OEToolkits 1.7.6Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc(c3)C4COCCN4
ACDLabs 12.01Fc1ccc(cc1)c2nn(cc2c3cc(ncc3)C4NCCOC4)C
OpenEye OEToolkits 1.7.6Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc(c3)[C@H]4COCCN4
CACTVS 3.370Cn1cc(c2ccnc(c2)[CH]3COCCN3)c(n1)c4ccc(F)cc4
FormulaC19 H19 F N4 O
Name(3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine
ChEMBL
DrugBank
ZINCZINC000095921279
PDB chain4kbk Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kbk Ligand-protein interactions of selective casein kinase 1 delta inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I15 I23 A36 K38 M80 M82 L85 G86 L135 I148
Binding residue
(residue number reindexed from 1)		I12 I17 A30 K32 M74 M76 L79 G80 L129 I142
Annotation score1
Binding affinityBindingDB: IC50=6.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D128 K130
Catalytic site (residue number reindexed from 1) D122 K124
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:4kbk, PDBe:4kbk, PDBj:4kbk
PDBsum4kbk
PubMed23919824
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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