Structure of PDB 7qg2 Chain D Binding Site BS01

Receptor Information
>7qg2 Chain D (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVK
KLAELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLL
DRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDE
AFTAKISDFGLARAVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLL
EIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEA
MYSVASQCLHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand IDB6I
InChIInChI=1S/C21H28N8O/c1-21(7-8-21)26-18-17-16(6-11-28(3)19(17)30)24-20(25-18)23-14-12-22-29(13-14)15-4-9-27(2)10-5-15/h6,11-13,15H,4-5,7-10H2,1-3H3,(H2,23,24,25,26)
InChIKeyAIAGZIFHIUIDFP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CC1)Nc2c3c(nc(n2)Nc4cnn(c4)C5CCN(CC5)C)C=CN(C3=O)C
CACTVS 3.385CN1CCC(CC1)n2cc(Nc3nc(NC4(C)CC4)c5C(=O)N(C)C=Cc5n3)cn2
FormulaC21 H28 N8 O
Name6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one
ChEMBLCHEMBL5174529
DrugBank
ZINC
PDB chain7qg2 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7qg2 Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Resolution3.031 Å
Binding residue
(original residue number in PDB)		M192 G193 V200 A211 Y262 Y264 M265 P266 G268 S269 R273 T280 L318
Binding residue
(residue number reindexed from 1)		M29 G30 V37 A48 Y91 Y93 M94 P95 G97 S98 R102 T109 L147
Annotation score1
Enzymatic activity
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:7qg2, PDBe:7qg2, PDBj:7qg2
PDBsum7qg2
PubMed35439688
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

[Back to BioLiP]