Structure of PDB 6r0q Chain B Binding Site BS03

Receptor Information
>6r0q 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]
SIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPHGYIHRVWCFSLAQGLNL
IGRPSGEFSWFKGYDWTVAQCGQCGSHLGWHYEGGSQPQTFFGLIKDRLA
EGPA
Ligand information
Ligand IDJNW
InChIInChI=1S/C13H12N2O5/c16-10-6-5-9(12(18)15-10)14-11(17)7-3-1-2-4-8(7)13(19)20/h1-4,9H,5-6H2,(H,14,17)(H,19,20)(H,15,16,18)/t9-/m0/s1
InChIKeyQTUSGYNZYGYXIN-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccccc1C(=O)N[C@H]2CCC(=O)NC2=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)N[C@H]2CCC(=O)NC2=O)C(=O)O
CACTVS 3.385OC(=O)c1ccccc1C(=O)N[CH]2CCC(=O)NC2=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)NC2CCC(=O)NC2=O)C(=O)O
FormulaC13 H12 N2 O5
Name2-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamoyl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6r0q 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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PDB6r0q De-Novo Design of Cereblon (CRBN) Effectors Guided by Natural Hydrolysis Products of Thalidomide Derivatives.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		N50 P51 H56 F77 S78 W79 W85 W99 Y101
Binding residue
(residue number reindexed from 1)		N31 P32 H37 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:6r0q, PDBe:6r0q, PDBj:6r0q
PDBsum6r0q
PubMed31251063
UniProtA4TVL0

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