Structure of PDB 6egd Chain D Binding Site BS01

Receptor Information
>6egd Chain D (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVA
VKKLATTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMP
NGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRNIKSAN
ILLDEAFTAKISDFGLARATAYMAPEALRGEITPKSDIYSFGVVLLEIIT
GLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSV
ASQCLHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand IDJ87
InChIInChI=1S/C20H20N4O3S/c1-26-17-11-15(24-7-9-27-10-8-24)4-5-16(17)23-19(25)18-13-22-20(28-18)14-3-2-6-21-12-14/h2-6,11-13H,7-10H2,1H3,(H,23,25)
InChIKeySAACSZSWNHZEBE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4(c1cnccc1)ncc(C(Nc2c(cc(cc2)N3CCOCC3)OC)=O)s4
OpenEye OEToolkits 2.0.6COc1cc(ccc1NC(=O)c2cnc(s2)c3cccnc3)N4CCOCC4
CACTVS 3.385COc1cc(ccc1NC(=O)c2sc(nc2)c3cccnc3)N4CCOCC4
FormulaC20 H20 N4 O3 S
NameN-[2-methoxy-4-(morpholin-4-yl)phenyl]-2-(pyridin-3-yl)-1,3-thiazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6egd 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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PDB6egd Conformational flexibility and inhibitor binding to unphosphorylated interleukin-1 receptor-associated kinase 4 (IRAK4).
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M192 A211 K213 Y262 Y264 M265 G268 L318 S328 D329
Binding residue
(residue number reindexed from 1)		M31 A50 K52 Y96 Y98 M99 G102 L152 S162 D163
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N311 K313 A315 N316 D329
Catalytic site (residue number reindexed from 1) N145 K147 A149 N150 D163
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6egd, PDBe:6egd, PDBj:6egd
PDBsum6egd
PubMed30679311
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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