Structure of PDB 8v1o Chain A Binding Site BS01

Receptor Information
>8v1o Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAV
KKLAITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMP
NGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSAN
ILLDEAFTAKISDFGLARASEKTVMTSRIVGTTAYMAPEALRGEITPKSD
IYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMN
DADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand IDY9T
InChIInChI=1S/C22H25F3N4O3/c1-20(2,31)8-9-29-12-13-10-17(14(21(3,4)32)11-16(13)28-29)27-19(30)15-6-5-7-18(26-15)22(23,24)25/h5-7,10-12,31-32H,8-9H2,1-4H3,(H,27,30)
InChIKeyNWFPCWIBSBZRGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(n3)C(F)(F)F)c(cc2n1)C(C)(C)O
ACDLabs 12.01FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)CCC(C)(C)O
OpenEye OEToolkits 2.0.7CC(C)(CCn1cc2cc(c(cc2n1)C(C)(C)O)NC(=O)c3cccc(n3)C(F)(F)F)O
FormulaC22 H25 F3 N4 O3
NameN-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8v1o 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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PDB8v1o Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma.
Resolution2.92 Å
Binding residue
(original residue number in PDB)		M192 V200 A211 Y262 V263 Y264 M265 G268 L318
Binding residue
(residue number reindexed from 1)		M30 V38 A49 Y96 V97 Y98 M99 G102 L152
Annotation score1
External links
PDB RCSB:8v1o, PDBe:8v1o, PDBj:8v1o
PDBsum8v1o
PubMed38920289
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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