Structure of PDB 5kx8 Chain A Binding Site BS01

Receptor Information
>5kx8 Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAV
KKLATTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPN
GSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANI
LLDEAFTAKISDFGLARASETVMTSRIVGTTAYMAPEALRGEITPKSDIY
SFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDA
DSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand ID6YE
InChIInChI=1S/C16H19N9O2/c1-23-9-11(13(22-23)14(17)26)20-16(27)10-8-19-25-5-2-12(21-15(10)25)24-6-3-18-4-7-24/h2,5,8-9,18H,3-4,6-7H2,1H3,(H2,17,26)(H,20,27)
InChIKeyLIUCOMBTIJNNMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(NC(=O)c2cnn3ccc(nc23)N4CCNCC4)c(n1)C(N)=O
OpenEye OEToolkits 2.0.5Cn1cc(c(n1)C(=O)N)NC(=O)c2cnn3c2nc(cc3)N4CCNCC4
FormulaC16 H19 N9 O2
Name~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-5-piperazin-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL4459066
DrugBank
ZINCZINC000584905084
PDB chain5kx8 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kx8 Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors.
Resolution2.671 Å
Binding residue
(original residue number in PDB)		M192 V200 A211 Y262 M265 G268 A315 N316 L318 S328 D329
Binding residue
(residue number reindexed from 1)		M30 V38 A49 Y95 M98 G101 A148 N149 L151 S161 D162
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.42,IC50=38nM
BindingDB: IC50=38nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D144 K146 A148 N149 D162 T180
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007165 signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5kx8, PDBe:5kx8, PDBj:5kx8
PDBsum5kx8
PubMed27476420
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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