Structure of PDB 8v2l Chain A Binding Site BS01

Receptor Information

>8v2l Chain A (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 ID

YK0

InChI

InChI=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)

InChIKey

YTQVSNUZNYHPOL-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(F)(F)F)c4ccc(CO)cc4
OpenEye OEToolkits 2.0.7	CC(C)(c1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn(n2)c4ccc(cc4)CO)O
ACDLabs 12.01	FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)c1ccc(CO)cc1

Formula

C24 H21 F3 N4 O3

Name

N-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide

ChEMBL

DrugBank

ZINC

PDB chain

8v2l 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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Structure summary

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PDB	8v2l Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma.
Resolution	2.43 Å
Binding residue (original residue number in PDB)	I185 M192 V200 A211 K213 V246 Y262 Y264 M265 P266 G268 T280 L318
Binding residue (residue number reindexed from 1)	I22 M29 V37 A48 K50 V83 Y99 Y101 M102 P103 G105 T117 L155
Annotation score	1

External links

PDB	RCSB:8v2l, PDBe:8v2l, PDBj:8v2l
PDBsum	8v2l
PubMed	38920289
UniProt	Q9NWZ3\|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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