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Ligand · C56

C56 · 4-(dimethylamino)-N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide

C56, 4-(dimethylamino)-N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide (C17 H26 N4 O4, 350.4 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (2 PDB entries). Every binding site with its residues within…

Component
C56
Formula
C17 H26 N4 O4
Class
ligand
Structures
4
PDB entries
2

Binding sites

C56 in 4 structures; the first of them:

  • 4A23 · Mus musculus Acetylcholinesterase in complex with racemic C5685 · C56 A1542 · binds TYR72, ASP74, TYR124, TRP286, SER293, ILE294, PHE295, ARG296 and 4 more
  • 4ARA · Mus musculus Acetylcholinesterase in complex with (R)-C5685 at 2.5 A resolution. · C56 A600 · binds TYR72, ASP74, TRP86, GLY121, GLY122, TYR124, SER125, TRP286 and 8 more
  • 4A23 · Mus musculus acetylcholinesterase in complex with racemic C5685 · C56 A1542 · binds TYR72, ASP74, TYR124, TRP286, SER293, ILE294, PHE295, ARG296 and 4 more
  • 4ARA · Mus musculus acetylcholinesterase in complex with (R)-C5685 at 2.5 a resolution. · C56 A600 · binds TYR72, ASP74, TRP86, GLY121, GLY122, TYR124, SER125, TRP286 and 8 more

Residues it binds most

TYR 8, PHE 8, SER 8, TRP 8, ARG 8, ASP 8, GLY 4, ILE 8 (residue and the binding sites it lines).

Found with

  • PEG · Di(hydroxyethyl)ether
  • C57 · 4-(dimethylamino)-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • CL · Chloride ion
  • 1PE · Pentaethylene glycol
  • EDO · 1,2-ethanediol
  • PE4 · 2-{2-[2-(2-{2-[2-(2-ethoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethanol

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