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Ligand · 9PA

9PA · 5-[(2S)-2-{[(5-aminopentanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid

9PA, 5-[(2S)-2-{[(5-aminopentanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid (C20 H30 N2 O5, 378.5 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with its residues…

Component
9PA
Formula
C20 H30 N2 O5
Class
ligand
Structures
2
PDB entries
1

Binding sites

9PA in 2 structures; the first of them:

  • 4CJL · Interrogating HIV integrase for compounds that bind- a SAMPL challenge · 9PA A1216 · binds ASP167, GLN168, ALA169, GLU170, HIS171, LYS173, THR174, MET178
  • 4CJL · Interrogating HIV integrase for compounds that bind- a sampl challenge · 9PA A1216 · binds ASP167, GLN168, ALA169, GLU170, HIS171, LYS173, THR174, MET178

Residues it binds most

ALA 2, ASP 2, GLN 2, GLU 2, HIS 2, LYS 2, MET 2, THR 2 (residue and the binding sites it lines).

Found with

  • CL · Chloride ion
  • SO4 · Sulfate ion
  • ACT · Acetate ion

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