Structure of PDB 3uyt Chain A Binding Site BS01

Receptor Information
>3uyt Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKPQLHIESKIYK
MMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLL
LADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYR
DARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFN
LGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRS
LRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
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 A 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)		I15 I23 A36 M80 M82 L85 L135 I148
Binding residue
(residue number reindexed from 1)		I11 I19 A32 M73 M75 L78 L128 I141
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.85,IC50~14nM
BindingDB: IC50=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) D128 K130
Catalytic site (residue number reindexed from 1) D121 K123
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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