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Structure of PDB 8wtf Chain A Binding Site BS01

Receptor Information
>8wtf Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKK
LAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDLCLVYVYMPN
GSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRNIKSANI
LLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPK
SDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKK
MNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand ID8CG
InChIInChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1
InChIKeyJKDGKIBAOAFRPJ-ZBINZKHDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[CH]1[CH](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[CH]1F
CACTVS 3.385CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
ACDLabs 12.01NC(c3cc1c(c(ncc1)OCC2C(C(C(N2)=O)F)CC)cc3OC)=O
OpenEye OEToolkits 2.0.6CCC1C(NC(=O)C1F)COc2c3cc(c(cc3ccn2)C(=O)N)OC
OpenEye OEToolkits 2.0.6CC[C@H]1[C@H](NC(=O)[C@H]1F)COc2c3cc(c(cc3ccn2)C(=O)N)OC
FormulaC18 H20 F N3 O4
Name1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide
ChEMBLCHEMBL4081711
DrugBankDB15143
ZINCZINC000526061587
PDB chain8wtf 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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PDB8wtf The Crystal Structure of IRAK4 from Biortus
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V200 A211 Y262 M265 A315 N316 L318 S328
Binding residue
(residue number reindexed from 1)		V36 A47 Y95 M98 A148 N149 L151 S161
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:8wtf, PDBe:8wtf, PDBj:8wtf
PDBsum8wtf
PubMed
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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