Structure of PDB 8vxf Chain A Binding Site BS01

Receptor Information
>8vxf Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIES
KIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLK
TVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLA
KKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVL
MYFNLGSLPWQGLRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSL
RFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLKFGAS
Ligand information
Ligand IDA1AD8
InChIInChI=1S/C19H17FN6O/c1-19(2)10-26-15(9-27-19)16(12-5-6-21-18-13(12)8-23-24-18)17(25-26)14-4-3-11(20)7-22-14/h3-8H,9-10H2,1-2H3,(H,21,23,24)
InChIKeyWZMIWVZGYMKUDV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1ccc(nc1)c1nn2CC(C)(C)OCc2c1c1ccnc2[NH]ncc21
CACTVS 3.385CC1(C)Cn2nc(c3ccc(F)cn3)c(c2CO1)c4ccnc5[nH]ncc45
OpenEye OEToolkits 2.0.7CC1(Cn2c(c(c(n2)c3ccc(cn3)F)c4ccnc5c4cn[nH]5)CO1)C
FormulaC19 H17 F N6 O
Name(2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
ChEMBL
DrugBank
ZINC
PDB chain8vxf Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8vxf Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		I23 A36 K38 M80 M82 E83 L85 I148
Binding residue
(residue number reindexed from 1)		I20 A33 K35 M77 M79 E80 L82 I145
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:8vxf, PDBe:8vxf, PDBj:8vxf
PDBsum8vxf
PubMed38628796
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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