Structure of PDB 8vxd Chain A Binding Site BS01

Receptor Information
>8vxd Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLH
IESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKF
SLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDF
GLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLG
YVLMYFNLGSLPWQGLKRQKYERISEKKMSTPIEVGYPSEFATYLNFCRS
LRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNM
Ligand information
Ligand IDA1AD7
InChIInChI=1S/C16H12FN5/c1-22-9-13(11-4-6-18-16-12(11)5-7-19-16)15(21-22)14-3-2-10(17)8-20-14/h2-9H,1H3,(H,18,19)
InChIKeyOAUWJBUJGOVSTR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cn4
ACDLabs 12.01Cn1cc(c(n1)c1ncc(F)cc1)c1ccnc2[NH]ccc21
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)c2ccc(cn2)F)c3ccnc4c3cc[nH]4
FormulaC16 H12 F N5
Name(4P)-4-[(3P)-3-(5-fluoropyridin-2-yl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
ChEMBL
DrugBank
ZINC
PDB chain8vxd Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8vxd Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		I23 A36 K38 M80 M82 E83 L84 L85 L135 I148
Binding residue
(residue number reindexed from 1)		I23 A36 K38 M80 M82 E83 L84 L85 L135 I148
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
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Biological Process
External links
PDB RCSB:8vxd, PDBe:8vxd, PDBj:8vxd
PDBsum8vxd
PubMed38628796
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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