Structure of PDB 8v2l Chain D Binding Site BS01

Receptor Information
>8v2l Chain D (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVK
KLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYV
YMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIK
SANILLDEAFTAKISDFGLARASTVMTSRIVGTTAYMAPEALRGEITPKS
DIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKM
NDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand IDYK0
InChIInChI=1S/C24H21F3N4O3/c1-23(2,34)17-11-19-15(12-31(30-19)16-8-6-14(13-32)7-9-16)10-20(17)29-22(33)18-4-3-5-21(28-18)24(25,26)27/h3-12,32,34H,13H2,1-2H3,(H,29,33)
InChIKeyYTQVSNUZNYHPOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(F)(F)F)c4ccc(CO)cc4
OpenEye OEToolkits 2.0.7CC(C)(c1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn(n2)c4ccc(cc4)CO)O
ACDLabs 12.01FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)c1ccc(CO)cc1
FormulaC24 H21 F3 N4 O3
NameN-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8v2l Chain D 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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PDB8v2l Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		M192 G193 V200 A211 K213 V246 Y262 V263 Y264 M265 P266 G268 T280 L318
Binding residue
(residue number reindexed from 1)		M29 G30 V37 A48 K50 V83 Y99 V100 Y101 M102 P103 G105 T117 L155
Annotation score1
External links
PDB RCSB:8v2l, PDBe:8v2l, PDBj:8v2l
PDBsum8v2l
PubMed38920289
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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