GL1X · GenesisL1 explorer

Ligand · 4AQ

4AQ · 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl) methyl]ethanamine

4AQ, 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl) methyl]ethanamine (C16 H19 N3, 253.3 g/mol), in the MolNFT structures on GenesisL1: bound in 3 records (2 PDB entries). Every binding site with its residues within 4.5 Å, the residues it…

Component
4AQ
Formula
C16 H19 N3
Class
ligand
Structures
3
PDB entries
2

Binding sites

4AQ in 3 structures; the first of them:

  • 6ZE5 · FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with fragment… · 4AQ A705 · binds PHE94, PRO96, PHE100, ILE120, ALA133, VAL135, LEU399, ILE403 and 6 more
  • 5ROF · Pandda analysis group deposition -- proteinase K changed state model for fragment frag… · 4AQ A1002 · binds ASN67, HIS69, ASN99, GLY100, SER132, LEU133, GLY134, GLY135 and 4 more
  • 6ZE5 · FAD-dependent oxidoreductase from chaetomium thermophilum in complex with fragment… · 4AQ A705 · binds PHE94, PRO96, PHE100, ILE120, ALA133, VAL135, ILE403, TYR476 and 3 more

Residues it binds most

ILE 4, PHE 4, ALA 5, ASN 5, SER 5, HIS 5, LEU 5, GLY 1, LYS 2, PRO 4 (residue and the binding sites it lines).

Found with

  • FDA · Dihydroflavine-adenine dinucleotide
  • MG · Magnesium ion
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • FMT · Formic acid
  • SO4 · Sulfate ion

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