Structure of PDB 3cgf Chain A Binding Site BS01

Receptor Information
>3cgf Chain A (length=346) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKK
LSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYL
VMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSN
IVVKSDCTLKILDFGLASFMMTPYVVTRYYRAPEVILGMGYKENVDIWSV
GCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVE
NRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRIS
VDDALQHPYINVWYDPAEVEAPPPQLDEREHTIEEWKELIYKEVMN
Ligand information
Ligand IDJNF
InChIInChI=1S/C18H21N5/c1-22(14-7-3-2-4-8-14)18-19-11-10-15(21-18)16-13-20-17-9-5-6-12-23(16)17/h5-6,9-14H,2-4,7-8H2,1H3
InChIKeyHYNNWLVWJXWXFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C1CCCCC1)c2nccc(n2)c3cnc4ccccn34
ACDLabs 10.04n1ccc(nc1N(C2CCCCC2)C)c3cnc4ccccn34
OpenEye OEToolkits 1.5.0CN(c1nccc(n1)c2cnc3n2cccc3)C4CCCCC4
OpenEye OEToolkits 1.5.0C[N@@](c1nccc(n1)c2cnc3n2cccc3)C4CCCCC4
FormulaC18 H21 N5
NameN-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine
ChEMBLCHEMBL482708
DrugBankDB08023
ZINCZINC000039079624
PDB chain3cgf Chain A Residue 523 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3cgf IRAK-4 inhibitors. Part II: A structure-based assessment of imidazo[1,2-a]pyridine binding
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I70 V78 K93 M149 N152 S193 L206
Binding residue
(residue number reindexed from 1)		I26 V34 K49 M105 N108 S149 L162
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.57,IC50=270nM
BindingDB: IC50=3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D145 K147 N150 D163 T177
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004707 MAP kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3cgf, PDBe:3cgf, PDBj:3cgf
PDBsum3cgf
PubMed18482836
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

[Back to BioLiP]