Structure of PDB 8w3x Chain A Binding Site BS01

Receptor Information
>8w3x Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVA
VKKLATTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMP
NGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSAN
ILLDEAFTAKISDFGLARASTVMTSRIVGTTAYMAPEALRGEITPKSDIY
SFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDA
DSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS
Ligand information
Ligand IDA1AFH
InChIInChI=1S/C17H19N3O4/c1-2-23-14-8-12-10(7-13(14)16(18)22)5-6-19-17(12)24-9-11-3-4-15(21)20-11/h5-8,11H,2-4,9H2,1H3,(H2,18,22)(H,20,21)/t11-/m0/s1
InChIKeyWMLLUHFTFWNDCD-NSHDSACASA-N
SMILES
SoftwareSMILES
ACDLabs 12.01NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OCC
CACTVS 3.385CCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
OpenEye OEToolkits 2.0.7CCOc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=O)N
OpenEye OEToolkits 2.0.7CCOc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)cc1C(=O)N
CACTVS 3.385CCOc1cc2c(OC[CH]3CCC(=O)N3)nccc2cc1C(N)=O
FormulaC17 H19 N3 O4
Name7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8w3x Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8w3x In Retrospect: Root-Cause Analysis of Structure-Activity Relationships in IRAK4 Inhibitor Zimlovisertib (PF-06650833).
Resolution1.765 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 Y96 Y98 M99 A149 N150 L152 S162
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:8w3x, PDBe:8w3x, PDBj:8w3x
PDBsum8w3x
PubMed38628800
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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