Structure of PDB 8ou3 Chain B Binding Site BS02

Receptor Information
>8ou3 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 IDW1T
InChIInChI=1S/C12H12FN3O3/c13-8-5-6(14)1-2-7(8)11(18)15-9-3-4-10(17)16-12(9)19/h1-2,5,9H,3-4,14H2,(H,15,18)(H,16,17,19)/t9-/m0/s1
InChIKeyPDXLABFIWQGDLW-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1N)F)C(=O)N[C@H]2CCC(=O)NC2=O
CACTVS 3.385Nc1ccc(c(F)c1)C(=O)N[CH]2CCC(=O)NC2=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1N)F)C(=O)NC2CCC(=O)NC2=O
CACTVS 3.385Nc1ccc(c(F)c1)C(=O)N[C@H]2CCC(=O)NC2=O
FormulaC12 H12 F N3 O3
Name4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-fluoranyl-benzamide
ChEMBL
DrugBank
ZINC
PDB chain8ou3 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 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:8ou3, PDBe:8ou3, PDBj:8ou3
PDBsum8ou3
PubMed37902300
UniProtA4TVL0

[Back to BioLiP]