Structure of PDB 8w3w Chain A Binding Site BS01

Receptor Information
>8w3w Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVA
VKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLV
YVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRD
IKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALR
GEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIE
DYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS
Ligand information
Ligand IDA1AFO
InChIInChI=1S/C16H17N3O4/c1-22-13-7-11-9(6-12(13)15(17)21)4-5-18-16(11)23-8-10-2-3-14(20)19-10/h4-7,10H,2-3,8H2,1H3,(H2,17,21)(H,19,20)/t10-/m0/s1
InChIKeyDKOZNISSKWTTSU-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
ACDLabs 12.01NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OC
CACTVS 3.385COc1cc2c(OC[CH]3CCC(=O)N3)nccc2cc1C(N)=O
OpenEye OEToolkits 2.0.7COc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=O)N
OpenEye OEToolkits 2.0.7COc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)cc1C(=O)N
FormulaC16 H17 N3 O4
Name7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8w3w 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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PDB8w3w In Retrospect: Root-Cause Analysis of Structure-Activity Relationships in IRAK4 Inhibitor Zimlovisertib (PF-06650833).
Resolution1.976 Å
Binding residue
(original residue number in PDB)		M192 V200 A211 Y262 Y264 M265 A315 N316 L318 S328
Binding residue
(residue number reindexed from 1)		M31 V39 A50 Y101 Y103 M104 A154 N155 L157 S167
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
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Biological Process
External links
PDB RCSB:8w3w, PDBe:8w3w, PDBj:8w3w
PDBsum8w3w
PubMed38628800
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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