Structure of PDB 8rdr Chain B Binding Site BS02
Receptor Information
>8rdr Chain B (length=105) Species:
55518
(Magnetospirillum gryphiswaldense) [
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ASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLR
LIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRL
AEGPA
Ligand information
Ligand ID
A1HZ3
InChI
InChI=1S/C13H11N3O5/c17-11-5-6-13(12(18)14-11)7-9(15-21-13)8-3-1-2-4-10(8)16(19)20/h1-4H,5-7H2,(H,14,17,18)/t13-/m0/s1
InChIKey
RDQBZCUTPQCLBV-ZDUSSCGKSA-N
SMILES
Software
SMILES
CACTVS 3.385
O=C1CC[C@]2(CC(=NO2)c3ccccc3[N](=O)=O)C(=O)N1
OpenEye OEToolkits 2.0.7
c1ccc(c(c1)C2=NO[C@]3(C2)CCC(=O)NC3=O)N(=O)=O
CACTVS 3.385
O=C1CC[C]2(CC(=NO2)c3ccccc3[N](=O)=O)C(=O)N1
OpenEye OEToolkits 2.0.7
c1ccc(c(c1)C2=NOC3(C2)CCC(=O)NC3=O)N(=O)=O
Formula
C13 H11 N3 O5
Name
(5~{S})-3-(2-nitrophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
ChEMBL
DrugBank
ZINC
PDB chain
8rdr Chain B Residue 202 [
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Receptor-Ligand Complex Structure
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PDB
8rdr
Discovery and characterization of potent spiro-isoxazole-based cereblon ligands with a novel binding mode.
Resolution
1.58 Å
Binding residue
(original residue number in PDB)
N50 P51 F77 S78 W79 W85 W99 Y101
Binding residue
(residue number reindexed from 1)
N32 P33 F59 S60 W61 W67 W81 Y83
Annotation score
1
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0046872
metal ion binding
View graph for
Molecular Function
External links
PDB
RCSB:8rdr
,
PDBe:8rdr
,
PDBj:8rdr
PDBsum
8rdr
PubMed
38552426
UniProt
A4TVL0
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