Structure of PDB 5kx7 Chain B Binding Site BS01

Receptor Information
>5kx7 Chain B (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAV
KKLAATTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMP
NGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSAN
ILLDEAFTAKISDFGLARASETVMTSRIVGTTAYMAPEALRGEITPKSDI
YSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMND
ADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand ID6YD
InChIInChI=1S/C15H15N7O2/c1-21-7-9(6-17-21)10-4-3-5-11(18-10)15(24)19-12-8-22(2)20-13(12)14(16)23/h3-8H,1-2H3,(H2,16,23)(H,19,24)
InChIKeyXTVOMCVEGADMQN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cn(nc3C(=O)N)C
CACTVS 3.385Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cn(C)nc3C(N)=O
FormulaC15 H15 N7 O2
Name~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
ChEMBLCHEMBL3353206
DrugBank
ZINCZINC000205771871
PDB chain5kx7 Chain B Residue 9901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kx7 Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		M192 V200 A211 K213 V246 Y262 Y264 M265 G268 L318
Binding residue
(residue number reindexed from 1)		M30 V38 A49 K51 V80 Y96 Y98 M99 G102 L152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.44,IC50=36nM
BindingDB: IC50=36nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D145 K147 A149 N150 D163 T181
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
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Biological Process
External links
PDB RCSB:5kx7, PDBe:5kx7, PDBj:5kx7
PDBsum5kx7
PubMed27476420
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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