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Ligand · H39

H39 · 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid

H39, 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid (C21 H26 N2 O5, 386.4 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with its…

Component
H39
Formula
C21 H26 N2 O5
Class
ligand
Structures
2
PDB entries
1

Binding sites

H39 in 2 structures; the first of them:

  • 4CJK · Interrogating HIV integrase for compounds that bind- a SAMPL challenge · H39 A1215 · binds ASP167, GLN168, ALA169, GLU170, HIS171, LYS173, THR174, MET178 and 8 more
  • 4CJK · Interrogating HIV integrase for compounds that bind- a sampl challenge · H39 A1215 · binds ASP167, GLN168, ALA169, GLU170, HIS171, LYS173, THR174, MET178 and 8 more

Residues it binds most

ALA 4, GLN 4, THR 4, ASP 4, GLU 4, HIS 4, LEU 4, LYS 4, MET 4, TRP 4 (residue and the binding sites it lines).

Found with

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

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