Structure of PDB 6r13 Chain B Binding Site BS02

Receptor Information
>6r13 Chain B (length=105) Species: 431944 (Magnetospirillum gryphiswaldense MSR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLR
LIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRL
AEGPA
Ligand information
Ligand IDJOK
InChIInChI=1S/C13H14N2O3/c16-11(7-6-9-4-2-1-3-5-9)14-10-8-12(17)15-13(10)18/h1-5,10H,6-8H2,(H,14,16)(H,15,17,18)/t10-/m0/s1
InChIKeyVPQQSXIHDPBURE-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(CCc1ccccc1)N[CH]2CC(=O)NC2=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCC(=O)NC2CC(=O)NC2=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCC(=O)N[C@H]2CC(=O)NC2=O
CACTVS 3.385O=C(CCc1ccccc1)N[C@H]2CC(=O)NC2=O
FormulaC13 H14 N2 O3
Name~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-phenyl-propanamide
ChEMBL
DrugBank
ZINC
PDB chain6r13 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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PDB6r13 De-Novo Design of Cereblon (CRBN) Effectors Guided by Natural Hydrolysis Products of Thalidomide Derivatives.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		N50 P51 S78 W79 W85 W99 Y101
Binding residue
(residue number reindexed from 1)		N32 P33 S60 W61 W67 W81 Y83
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.70,Ki=20uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6r13, PDBe:6r13, PDBj:6r13
PDBsum6r13
PubMed31251063
UniProtA4TVL0

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