Structure of PDB 5yj1 Chain A Binding Site BS01

Receptor Information
>5yj1 Chain A (length=96) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTSLCCKQCQETEITTKNEIFSLSLCGPHETLTVYKASNLNLIGRPSTVH
SWFPGYAWTIAQCKICASHIGWKFTATKKDMSPQKFWGLTRSALLP
Ligand information
Ligand ID6EL
InChIInChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m1/s1
InChIKeyUEJJHQNACJXSKW-SECBINFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1CC[CH](N2C(=O)c3ccccc3C2=O)C(=O)N1
OpenEye OEToolkits 2.0.4c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=O
OpenEye OEToolkits 2.0.4c1ccc2c(c1)C(=O)N(C2=O)[C@@H]3CCC(=O)NC3=O
CACTVS 3.385O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1
FormulaC13 H10 N2 O4
Name2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]isoindole-1,3-dione
ChEMBLCHEMBL558551
DrugBank
ZINCZINC000001530948
PDB chain5yj1 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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PDB5yj1 Structural basis of thalidomide enantiomer binding to cereblon
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H381 W383 W389 W403 F405
Binding residue
(residue number reindexed from 1)		H50 W52 W58 W72 F74
Annotation score1
Binding affinityMOAD: Kd=50.3uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5yj1, PDBe:5yj1, PDBj:5yj1
PDBsum5yj1
PubMed29358579
UniProtQ8C7D2|CRBN_MOUSE Protein cereblon (Gene Name=Crbn)

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