Structure of PDB 6ege Chain D Binding Site BS01

Receptor Information
>6ege Chain D (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVA
VKKLAEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNG
SLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRNIKSANIL
LDEAFTAKISDFGLARASEKFAQTVMTSTAYMAPEALRGEITPKSDIYSF
GVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADS
TSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEM
Ligand information
Ligand IDDL1
InChIInChI=1S/C20H21N5O3/c1-27-19-13-14(25-9-11-28-12-10-25)5-6-17(19)23-20(26)18-4-2-3-15(22-18)16-7-8-21-24-16/h2-8,13H,9-12H2,1H3,(H,21,24)(H,23,26)
InChIKeyRAFFLDOJXQAJPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(ccc1NC(=O)c2cccc(n2)c3ccn[nH]3)N4CCOCC4
CACTVS 3.385COc1cc(ccc1NC(=O)c2cccc(n2)c3[nH]ncc3)N4CCOCC4
ACDLabs 12.01C1COCCN1c2ccc(c(c2)OC)NC(=O)c3cccc(n3)c4nncc4
FormulaC20 H21 N5 O3
NameN-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
ChEMBLCHEMBL256713
DrugBank
ZINCZINC000029046611
PDB chain6ege Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ege Conformational flexibility and inhibitor binding to unphosphorylated interleukin-1 receptor-associated kinase 4 (IRAK4).
Resolution1.401 Å
Binding residue
(original residue number in PDB)		M192 F197 A211 Y262 Y264 M265 G268 L318 S328 D329
Binding residue
(residue number reindexed from 1)		M31 F36 A50 Y94 Y96 M97 G100 L150 S160 D161
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N311 K313 A315 N316 D329 F339
Catalytic site (residue number reindexed from 1) N143 K145 A147 N148 D161 F171
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:6ege, PDBe:6ege, PDBj:6ege
PDBsum6ege
PubMed30679311
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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