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Ligand · C57

C57 · 4-(dimethylamino)-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide

C57, 4-(dimethylamino)-N-{[(2S)-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
C57
Formula
C17 H26 N4 O4
Class
ligand
Structures
4
PDB entries
2

Binding sites

C57 in 4 structures; the first of them:

  • 4A23 · Mus musculus Acetylcholinesterase in complex with racemic C5685 · C57 A1543 · binds TYR72, ASP74, TYR124, TRP286, SER293, ILE294, PHE295, ARG296 and 4 more
  • 4ARB · Mus musculus Acetylcholinesterase in complex with (S)-C5685 at 2.25 A resolution. · C57 A1543 · binds TYR72, ASP74, TRP86, TYR124, TRP286, SER293, ILE294, PHE295 and 5 more
  • 4A23 · Mus musculus acetylcholinesterase in complex with racemic C5685 · C57 A1543 · binds TYR72, ASP74, TYR124, TRP286, SER293, ILE294, PHE295, ARG296 and 4 more
  • 4ARB · Mus musculus acetylcholinesterase in complex with (S)-C5685 at 2.25 a resolution. · C57 A1543 · binds TYR72, ASP74, TRP86, TYR124, TRP286, SER293, ILE294, PHE295 and 5 more

Residues it binds most

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

Found with

  • PEG · Di(hydroxyethyl)ether
  • C56 · 4-(dimethylamino)-N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • P6G · Hexaethylene glycol
  • PE4 · 2-{2-[2-(2-{2-[2-(2-ethoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethanol

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