Structure of PDB 7qg5 Chain A Binding Site BS01

Receptor Information
>7qg5 Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHSFSFYELKNVTNNFDERPINKMGEGGFGVVYKGYVNNTTVAVKKLEEL
KQQFDQEIKVMAKCQHENLVELLGFSCLVYVYMPNGSLLDRLSCLDGTPP
LSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGL
ARATVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVD
EHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLH
EKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand IDB7R
InChIInChI=1S/C24H28N10O/c1-24(6-7-24)31-21-20-19(5-10-33(22(20)35)18-12-25-15-26-13-18)29-23(30-21)28-16-11-27-34(14-16)17-3-8-32(2)9-4-17/h5,10-15,17H,3-4,6-9H2,1-2H3,(H2,28,29,30,31)
InChIKeyDDQTUBYTBBXGML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCC(CC1)n2cc(Nc3nc(NC4(C)CC4)c5C(=O)N(C=Cc5n3)c6cncnc6)cn2
OpenEye OEToolkits 2.0.7CC1(CC1)Nc2c3c(nc(n2)Nc4cnn(c4)C5CCN(CC5)C)C=CN(C3=O)c6cncnc6
FormulaC24 H28 N10 O
Name4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one
ChEMBLCHEMBL5191035
DrugBank
ZINC
PDB chain7qg5 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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PDB7qg5 Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M192 G193 A211 K213 Y262 Y264 M265 P266 G268 L318 S328
Binding residue
(residue number reindexed from 1)		M24 G25 A43 K45 Y80 Y82 M83 P84 G86 L136 S146
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:7qg5, PDBe:7qg5, PDBj:7qg5
PDBsum7qg5
PubMed35439688
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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