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Structure of PDB 6rfi Chain B Binding Site BS01

Receptor Information
>6rfi Chain B (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVK
KLTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSL
LDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLD
EAFTAKISDFGLARAMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLL
EIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEA
MYSVASQCLHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand IDK1H
InChIInChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17-
InChIKeyYCFRZMCRPHNZOC-QAQDUYKDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3ncnc4ccc(cc34)C#N
CACTVS 3.385COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3ncnc4ccc(cc34)C#N
OpenEye OEToolkits 2.0.7COC(=O)N1CCN(CC1)C2CCC(CC2)Nc3c4cc(ccc4ncn3)C#N
FormulaC21 H26 N6 O2
Namemethyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
ChEMBLCHEMBL4455718
DrugBank
ZINC
PDB chain6rfi Chain B Residue 502 [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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PDB6rfi Discovery of a Series of 5-Azaquinazolines as Orally Efficacious IRAK4 Inhibitors Targeting MyD88L265PMutant Diffuse Large B Cell Lymphoma.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		M192 V200 A211 Y262 M265 D272 L277 L318
Binding residue
(residue number reindexed from 1)		M29 V37 A48 Y92 M95 D102 L107 L148
Annotation score1
Binding affinityMOAD: ic50=0.037uM
BindingDB: IC50=160nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D141 K143 A145 N146 D159 T173
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:6rfi, PDBe:6rfi, PDBj:6rfi
PDBsum6rfi
PubMed31622099
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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