Structure of PDB 3uyt Chain C Binding Site BS01

Receptor Information
>3uyt Chain C (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIES
KIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLK
TVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLA
KKYRDHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNL
GSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSL
RFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
Ligand information
Ligand ID0CK
InChIInChI=1S/C19H20FN5/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H2,21,22,24)
InChIKeyWUDBUIUHVNECTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c(n(cn2)C3CCCCC3)c4ccnc(n4)N)F
CACTVS 3.370Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCCCC4
ACDLabs 12.01Fc4ccc(c1ncn(c1c2nc(ncc2)N)C3CCCCC3)cc4
FormulaC19 H20 F N5
Name4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine
ChEMBLCHEMBL1951415
DrugBank
ZINCZINC000038237880
PDB chain3uyt Chain C Residue 295 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uyt Structural basis for the interaction between casein kinase 1 delta and a potent and selective inhibitor.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I23 A36 M80 M82 L85
Binding residue
(residue number reindexed from 1)		I20 A33 M77 M79 L82
Annotation score1
Binding affinityBindingDB: IC50=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) D128 K130
Catalytic site (residue number reindexed from 1) D125 K127
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:3uyt, PDBe:3uyt, PDBj:3uyt
PDBsum3uyt
PubMed22168824
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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