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Ligand · S78

S78 · 2-((1-benzyl-1H-indol-4-yl)oxy)-N-((1-(tert-butoxycarbonyl)piperidin-3-yl)methyl)ethan-1-aminium

S78, 2-((1-benzyl-1H-indol-4-yl)oxy)-N-((1-(tert-butoxycarbonyl)piperidin-3-yl)methyl)ethan-1-aminium (C28 H38 N3 O3 +1, 464.6 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with its…

Component
S78
Formula
C28 H38 N3 O3 +1
Class
ligand
Structures
2
PDB entries
1

Binding sites

S78 in 2 structures; the first of them:

  • 7AWI · Crystal structure of human butyrylcholinesterase in complex with tert-butyl… · S78 A610 · binds ASP70, TRP82, GLY115, GLY116, GLY117, GLN119, THR120, GLU197 and 16 more
  • 7AWI · Crystal structure of human butyrylcholinesterase in complex with tert- butyl… · S78 A610 · binds ASP70, TRP82, GLY115, GLY116, GLY117, GLN119, THR120, GLU197 and 16 more

Residues it binds most

GLY 2, TRP 2, PHE 2, SER 2, ALA 2, ASN 2, ASP 2, GLN 2, GLU 2, HIS 2 (residue and the binding sites it lines).

Found with

  • FUC · alpha-L-fucopyranose
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • SO4 · Sulfate ion
  • GOL · Glycerol
  • MES · 2-(N-morpholino)-ethanesulfonic acid

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