Structure of PDB 6tia Chain A Binding Site BS01

Receptor Information
>6tia 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
KKLAAITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYM
PNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSA
NILLDEAFTAKISDFGLARASVMTSRIVGTTAYMAPEALRGEITPKSDIY
SFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDA
DSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand IDND2
InChIInChI=1S/C24H29N9O/c1-24(8-9-24)34-22-21-20(5-4-19(28-21)16-12-25-32(3)14-16)29-23(30-22)27-17-13-26-33(15-17)18-6-10-31(2)11-7-18/h4-5,12-15,18H,6-11H2,1-3H3,(H,27,29,30)
InChIKeyWGMWEVJCHUDPID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(ccc5n3)c6cnn(C)c6)cn2
OpenEye OEToolkits 2.0.7CC1(CC1)Oc2c3c(ccc(n3)c4cnn(c4)C)nc(n2)Nc5cnn(c5)C6CCN(CC6)C
FormulaC24 H29 N9 O
Name4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-amine
ChEMBLCHEMBL5266181
DrugBank
ZINC
PDB chain6tia Chain A Residue 501 [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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PDB6tia Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		M192 G193 V200 A211 Y262 Y264 M265 G268 S269 R273 D278 T280 L318 S328
Binding residue
(residue number reindexed from 1)		M30 G31 V38 A49 Y97 Y99 M100 G103 S104 R108 D113 T115 L153 S163
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D146 K148 A150 N151 D164 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:6tia, PDBe:6tia, PDBj:6tia
PDBsum6tia
PubMed33091850
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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