Structure of PDB 8atl Chain AAA Binding Site BS01

Receptor Information
>8atl Chain AAA (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHSFSFYELKNVTNNFDERPIGNKMGEGGFGVVYKGYVNNTTVAVKKLAA
ITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSL
LDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLD
EAFTAKISDFGLARAVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVL
LEIITGLPAVDEHREPQLLLDIAAAIEDEEKTIEDYIDKKMNDADSTSVE
AMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand IDO6X
InChIInChI=1S/C22H22F3N5O5/c1-34-18-10-16-13(11-30(28-16)12-19(31)29-5-7-35-8-6-29)9-17(18)27-21(33)15-4-2-3-14(26-15)20(32)22(23,24)25/h2-4,9-11,20,32H,5-8,12H2,1H3,(H,27,33)/t20-/m1/s1
InChIKeyUZYWWOWQGPMEIC-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1cc2c(cc1NC(=O)c3cccc(n3)C(C(F)(F)F)O)cn(n2)CC(=O)N4CCOCC4
CACTVS 3.385COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c4cccc(n4)[C@@H](O)C(F)(F)F
OpenEye OEToolkits 3.1.0.0COc1cc2c(cc1NC(=O)c3cccc(n3)[C@H](C(F)(F)F)O)cn(n2)CC(=O)N4CCOCC4
CACTVS 3.385COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c4cccc(n4)[CH](O)C(F)(F)F
FormulaC22 H22 F3 N5 O5
Name~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8atl Chain AAA Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8atl Discovery of IRAK4 Inhibitors BAY1834845 and BAY1830839
Resolution2.464 Å
Binding residue
(original residue number in PDB)		M192 V200 A211 K213 V246 Y262 Y264 M265 P266 G268 L318 D329
Binding residue
(residue number reindexed from 1)		M25 V33 A44 K46 V76 Y92 Y94 M95 P96 G98 L148 D159
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:8atl, PDBe:8atl, PDBj:8atl
PDBsum8atl
PubMed38228402
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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