Structure of PDB 7qg1 Chain A Binding Site BS01

Receptor Information
>7qg1 Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHSFSFYELKNVTNNFDERPIGNKMGEGGFGVVYKGYVNNTTVAVKKLQQ
FDQEIKVMAKCQHENLVELLGFSCLVYVYMPNGSLLDRLSCLDGTPPLSW
HMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARA
VMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHRE
PQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKN
KRPDIKKVQQLLQEMT
Ligand information
Ligand IDB8I
InChIInChI=1S/C25H32N10O3/c1-32-16-18(15-27-32)29-24-30-20-7-9-34(10-8-26)23(36)21(20)22(31-24)28-17-3-5-19(6-4-17)33-11-13-35(14-12-33)25(37)38-2/h7,9,15-17,19H,3-6,10-14H2,1-2H3,(H2,28,29,30,31)/t17-,19-
InChIKeyHGLZLKIEOLRRSD-UAPYVXQJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3nc(Nc4cnn(C)c4)nc5C=CN(CC#N)C(=O)c35
OpenEye OEToolkits 2.0.7Cn1cc(cn1)Nc2nc3c(c(n2)NC4CCC(CC4)N5CCN(CC5)C(=O)OC)C(=O)N(C=C3)CC#N
CACTVS 3.385COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3nc(Nc4cnn(C)c4)nc5C=CN(CC#N)C(=O)c35
FormulaC25 H32 N10 O3
Namemethyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
ChEMBLCHEMBL5184305
DrugBank
ZINC
PDB chain7qg1 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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PDB7qg1 Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		M192 A211 K213 Y262 Y264 M265 G268 D272 L277 L318
Binding residue
(residue number reindexed from 1)		M25 A44 K46 Y77 Y79 M80 G83 D87 L92 L133
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:7qg1, PDBe:7qg1, PDBj:7qg1
PDBsum7qg1
PubMed35439688
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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