Structure of PDB 8ou5 Chain B Binding Site BS02

Receptor Information
>8ou5 Chain B (length=104) Species: 55518 (Magnetospirillum gryphiswaldense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRL
IGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLA
EGPA
Ligand information
Ligand IDW1X
InChIInChI=1S/C13H12F3N3O3/c14-13(15,16)8-5-6(17)1-2-7(8)11(21)18-9-3-4-10(20)19-12(9)22/h1-2,5,9H,3-4,17H2,(H,18,21)(H,19,20,22)/t9-/m0/s1
InChIKeyHPKPRXOHNCNKLQ-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1N)C(F)(F)F)C(=O)NC2CCC(=O)NC2=O
CACTVS 3.385Nc1ccc(C(=O)N[CH]2CCC(=O)NC2=O)c(c1)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c(cc1N)C(F)(F)F)C(=O)N[C@H]2CCC(=O)NC2=O
CACTVS 3.385Nc1ccc(C(=O)N[C@H]2CCC(=O)NC2=O)c(c1)C(F)(F)F
FormulaC13 H12 F3 N3 O3
Name4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-(trifluoromethyl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain8ou5 Chain B 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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PDB8ou5 Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N50 P51 F77 W79 W85 W99 Y101
Binding residue
(residue number reindexed from 1)		N31 P32 F58 W60 W66 W80 Y82
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:8ou5, PDBe:8ou5, PDBj:8ou5
PDBsum8ou5
PubMed37902300
UniProtA4TVL0

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