Structure of PDB 4kbc Chain A Binding Site BS01

Receptor Information
>4kbc 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]
ELRVGNRYRLGRKIGSDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKI
YKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTV
LLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKK
YRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMY
FNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFC
RSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNML
Ligand information
Ligand ID1QJ
InChIInChI=1S/C15H12FN3O/c16-12-3-1-10(2-4-12)15-14(8-18-19-15)11-5-6-17-13(7-11)9-20/h1-8,20H,9H2,(H,18,19)
InChIKeyRKBVIYAYFDBXIL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OCc1cc(ccn1)c2c[nH]nc2c3ccc(F)cc3
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c(c[nH]n2)c3ccnc(c3)CO)F
ACDLabs 12.01Fc3ccc(c1nncc1c2ccnc(c2)CO)cc3
FormulaC15 H12 F N3 O
Name{4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-yl}methanol
ChEMBL
DrugBank
ZINCZINC000095920746
PDB chain4kbc Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kbc 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 I148
Binding residue
(residue number reindexed from 1)		I18 A31 K33 M75 M77 L80 I143
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.85,IC50=14.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D128 K130
Catalytic site (residue number reindexed from 1) D123 K125
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:4kbc, PDBe:4kbc, PDBj:4kbc
PDBsum4kbc
PubMed23919824
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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