GL1X · GenesisL1 explorer

Ligand · 9A5

9A5 · (2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide

9A5, (2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide (C30 H36 Cl N5 O, 518.1 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (2 PDB entries). Every…

Component
9A5
Formula
C30 H36 Cl N5 O
Class
ligand
Structures
4
PDB entries
2

Binding sites

9A5 in 4 structures; the first of them:

  • 5NUU · Torpedo californica acetylcholinesterase in complex with a chlorotacrine-tryptophan… · 9A5 A611 · binds TYR70, ASP72, TRP84, GLY117, GLY118, TYR121, TYR130, GLU199 and 11 more
  • 6I0B · Human butyrylcholinesterase in complex with the S enantiomer of a… · 9A5 A613 · binds ASP70, TRP82, GLY115, GLY116, GLY117, GLN119, THR120, TYR128 and 16 more
  • 5NUU · Torpedo californica acetylcholinesterase in complex with a chlorotacrine-tryptophan… · 9A5 A611 · binds TYR70, ASP72, TRP84, GLY117, GLY118, TYR121, TYR130, GLU199 and 11 more
  • 6I0B · Human butyrylcholinesterase in complex with the S enantiomer of a… · 9A5 A613 · binds ASP70, TRP82, GLY115, GLY116, GLY117, GLN119, THR120, TYR128 and 16 more

Residues it binds most

TYR 4, GLY 4, TRP 4, MET 4, SER 4, ASN 4, ASP 4, GLU 4, HIS 4, PHE 4 (residue and the binding sites it lines).

Found with

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

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