Structure of PDB 3cgo Chain A Binding Site BS01

Receptor Information
>3cgo Chain A (length=332) 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
VDDALQHPYINVWYREHTIEEWKELIYKEVMN
Ligand information
Ligand IDJNO
InChIInChI=1S/C19H23N7O/c1-20-18(27)13-25-10-6-14(7-11-25)23-19-21-8-5-15(24-19)16-12-22-17-4-2-3-9-26(16)17/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3,(H,20,27)(H,21,23,24)
InChIKeyAJLILYAPRHIFAS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CNC(=O)CN1CCC(CC1)Nc2nccc(n2)c3cnc4ccccn34
ACDLabs 10.04O=C(NC)CN4CCC(Nc3nc(c2cnc1ccccn12)ccn3)CC4
OpenEye OEToolkits 1.5.0CNC(=O)CN1CCC(CC1)Nc2nccc(n2)c3cnc4n3cccc4
FormulaC19 H23 N7 O
Name2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide
ChEMBLCHEMBL485323
DrugBankDB08026
ZINCZINC000016052751
PDB chain3cgo Chain A Residue 510 [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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PDB3cgo 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 M149 D150 A151 Q155
Binding residue
(residue number reindexed from 1)		I26 V34 M105 D106 A107 Q111
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.52,IC50=3uM
BindingDB: IC50=270nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3cgo, PDBe:3cgo, PDBj:3cgo
PDBsum3cgo
PubMed18482836
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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