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Ligand · 092

092 · methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate

092, methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate (C13 H14 N2 O3, 246.3 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with its residues within 4.5 Å…

Component
092
Formula
C13 H14 N2 O3
Class
ligand
Structures
2
PDB entries
1

Binding sites

092 in 2 structures; the first of them:

  • 3UDJ · Crystal Structure of BACE with Compound 5 · 092 A401 · binds LEU30, ASP32, GLY34, SER35, TYR71, GLN73, PHE108, TRP115 and 5 more
  • 3UDJ · Crystal structure of bace with compound 5 · 092 A401 · binds LEU30, ASP32, GLY34, SER35, TYR71, GLN73, PHE108, TRP115 and 5 more

Residues it binds most

ASP 2, GLY 2, TYR 2, GLN 2, ILE 2, LEU 2, PHE 2, SER 2, THR 2, TRP 2 (residue and the binding sites it lines).

Found with

  • ZN · Zinc ion
  • EDO · 1,2-ethanediol
  • PEG · Di(hydroxyethyl)ether

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