Structure of PDB 9cuo Chain E Binding Site BS02

Receptor Information
>9cuo Chain E (length=95) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPTSLCCKQCQETEITTKNEIFSLSVHETLTVYKACNLNLIGRPSTEHSW
FPGYAWTVAQCKICASHIGWKFTATKKDMSPQKFWGLTRSALLPT
Ligand information
Ligand IDA1A0J
InChIInChI=1S/C13H13N3O3/c1-15-8-4-2-3-5-9(8)16(13(15)19)10-6-7-11(17)14-12(10)18/h2-5,10H,6-7H2,1H3,(H,14,17,18)/t10-/m0/s1
InChIKeyVFDZUWPTOYTMAL-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2ccccc2N(C1=O)[C@H]3CCC(=O)NC3=O
CACTVS 3.385CN1C(=O)N([C@H]2CCC(=O)NC2=O)c3ccccc13
OpenEye OEToolkits 2.0.7CN1c2ccccc2N(C1=O)C3CCC(=O)NC3=O
ACDLabs 12.01O=C1NC(=O)CCC1N1c2ccccc2N(C)C1=O
CACTVS 3.385CN1C(=O)N([CH]2CCC(=O)NC2=O)c3ccccc13
FormulaC13 H13 N3 O3
Name(3S)-3-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)piperidine-2,6-dione
ChEMBL
DrugBank
ZINC
PDB chain9cuo Chain E Residue 502 [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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PDB9cuo Discovery of KT-474─a Potent, Selective, and Orally Bioavailable IRAK4 Degrader for the Treatment of Autoimmune Diseases.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		E377 H378 S379 W380 W386 W400 F402
Binding residue
(residue number reindexed from 1)		E47 H48 S49 W50 W56 W70 F72
Annotation score1
External links
PDB RCSB:9cuo, PDBe:9cuo, PDBj:9cuo
PDBsum9cuo
PubMed39151120
UniProtQ96SW2|CRBN_HUMAN Protein cereblon (Gene Name=CRBN)

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