Structure of PDB 8ou3 Chain A Binding Site BS02

Receptor Information
>8ou3 Chain A (length=108) Species: 55518 (Magnetospirillum gryphiswaldense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQ
GLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIK
DRLAEGPA
Ligand information
Ligand IDEF2
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-/m0/s1
InChIKeyUEJJHQNACJXSKW-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=O
CACTVS 3.385O=C1CC[CH](N2C(=O)c3ccccc3C2=O)C(=O)N1
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=O
CACTVS 3.385O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1
ACDLabs 12.01O=C1NC(=O)CCC1N3C(=O)c2ccccc2C3=O
FormulaC13 H10 N2 O4
NameS-Thalidomide
ChEMBLCHEMBL426123
DrugBank
ZINCZINC000001530947
PDB chain8ou3 Chain A Residue 202 [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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PDB8ou3 Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		N50 P51 F77 S78 W79 W85 W99 Y101
Binding residue
(residue number reindexed from 1)		N35 P36 F62 S63 W64 W70 W84 Y86
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:8ou3, PDBe:8ou3, PDBj:8ou3
PDBsum8ou3
PubMed37902300
UniProtA4TVL0

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