Structure of PDB 6ti8 Chain D Binding Site BS01

Receptor Information
>6ti8 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]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVK
KLAITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPN
GSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANI
LLDEAFTAKISDFGLARAVMTSRIVGTTAYMAPEALRGEITPKSDIYSFG
VVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADST
SVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand IDNBW
InChIInChI=1S/C23H30N8O2/c1-23(9-10-23)33-20-19-17(5-6-18(26-19)21(32)29(2)3)27-22(28-20)25-15-13-24-31(14-15)16-7-11-30(4)12-8-16/h5-6,13-14,16H,7-12H2,1-4H3,(H,25,27,28)
InChIKeyLBHMENCKRXLUJV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CC1)Oc2c3c(ccc(n3)C(=O)N(C)C)nc(n2)Nc4cnn(c4)C5CCN(CC5)C
CACTVS 3.385CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(ccc5n3)C(=O)N(C)C)cn2
FormulaC23 H30 N8 O2
Name~{N},~{N}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide
ChEMBLCHEMBL5275280
DrugBank
ZINC
PDB chain6ti8 Chain D 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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PDB6ti8 Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		M192 V200 A211 Y262 Y264 M265 P266 G268 R273 L318
Binding residue
(residue number reindexed from 1)		M29 V37 A48 Y95 Y97 M98 P99 G101 R106 L151
Annotation score1
Binding affinityMOAD: ic50=0.013uM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D144 K146 A148 N149 D162 T177
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:6ti8, PDBe:6ti8, PDBj:6ti8
PDBsum6ti8
PubMed33091850
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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