Structure of PDB 8aop Chain B Binding Site BS02

Receptor Information
>8aop Chain B (length=104) Species: 431944 (Magnetospirillum gryphiswaldense MSR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRL
IGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLA
EGPA
Ligand information
Ligand IDMW6
InChIInChI=1S/C12H14N2O2S/c13-9-2-1-3-10(6-9)17-7-8-4-5-11(15)14-12(8)16/h1-3,6,8H,4-5,7,13H2,(H,14,15,16)/t8-/m1/s1
InChIKeyYGPLIXYOXPSSRZ-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cccc(SC[C@H]2CCC(=O)NC2=O)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)SCC2CCC(=O)NC2=O)N
CACTVS 3.385Nc1cccc(SC[CH]2CCC(=O)NC2=O)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)SC[C@H]2CCC(=O)NC2=O)N
FormulaC12 H14 N2 O2 S
Name(3S)-3-[(3-aminophenyl)sulfanylmethyl]piperidine-2,6-dione
ChEMBL
DrugBank
ZINC
PDB chain8aop 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]
PDB8aop Synthesis of novel glutarimide ligands for the E3 ligase substrate receptor Cereblon (CRBN): Investigation of their binding mode and antiproliferative effects against myeloma cell lines.
Resolution1.944 Å
Binding residue
(original residue number in PDB)		N50 P51 F77 S78 W79 W85 W99 Y101
Binding residue
(residue number reindexed from 1)		N31 P32 F58 S59 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:8aop, PDBe:8aop, PDBj:8aop
PDBsum8aop
PubMed36476642
UniProtA4TVL0

[Back to BioLiP]