Structure of PDB 7qg3 Chain B Binding Site BS01

Receptor Information
>7qg3 Chain B (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVK
KLTTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGS
LLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILL
DEAFTAKISDFGLARASVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGV
VLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTS
VEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand IDB4U
InChIInChI=1S/C23H31FN8O/c1-15(24)13-31-11-6-18-19(21(31)33)20(29-23(2)7-8-23)28-22(27-18)26-16-12-25-32(14-16)17-4-9-30(3)10-5-17/h6,11-12,14-15,17H,4-5,7-10,13H2,1-3H3,(H2,26,27,28,29)/t15-/m0/s1
InChIKeyAQXBTRKLRVCCRH-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CN1C=Cc2c(c(nc(n2)Nc3cnn(c3)C4CCN(CC4)C)NC5(CC5)C)C1=O)F
OpenEye OEToolkits 2.0.7C[C@@H](CN1C=Cc2c(c(nc(n2)Nc3cnn(c3)C4CCN(CC4)C)NC5(CC5)C)C1=O)F
CACTVS 3.385C[CH](F)CN1C=Cc2nc(Nc3cnn(c3)C4CCN(C)CC4)nc(NC5(C)CC5)c2C1=O
CACTVS 3.385C[C@H](F)CN1C=Cc2nc(Nc3cnn(c3)C4CCN(C)CC4)nc(NC5(C)CC5)c2C1=O
FormulaC23 H31 F N8 O
Name6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one
ChEMBLCHEMBL5190750
DrugBank
ZINC
PDB chain7qg3 Chain B 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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PDB7qg3 Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		M192 G193 V200 A211 Y262 Y264 M265 P266 G268 R273 L318 S328
Binding residue
(residue number reindexed from 1)		M29 G30 V37 A48 Y93 Y95 M96 P97 G99 R104 L149 S159
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7qg3, PDBe:7qg3, PDBj:7qg3
PDBsum7qg3
PubMed35439688
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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