Structure of PDB 8v2f Chain B Binding Site BS01

Receptor Information
>8v2f Chain B (length=298) 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
DYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand IDYJU
InChIInChI=1S/C24H27F3N4O3/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/h3-5,10-12,14,16,32,34H,6-9,13H2,1-2H3,(H,29,33)/t14-,16-
InChIKeyJQMIRXOVVPAXPB-KOMQPUFPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(F)(F)F)[C@H]4CC[C@H](CO)CC4
ACDLabs 12.01FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)C1CCC(CO)CC1
CACTVS 3.385CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(F)(F)F)[CH]4CC[CH](CO)CC4
OpenEye OEToolkits 2.0.7CC(C)(c1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn(n2)C4CCC(CC4)CO)O
FormulaC24 H27 F3 N4 O3
NameN-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8v2f Chain B 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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PDB8v2f Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		M192 V200 A211 Y262 V263 Y264 M265 P266 G268 L318
Binding residue
(residue number reindexed from 1)		M31 V39 A50 Y101 V102 Y103 M104 P105 G107 L157
Annotation score1
External links
PDB RCSB:8v2f, PDBe:8v2f, PDBj:8v2f
PDBsum8v2f
PubMed38920289
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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