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Ligand · EE2

EE2 · (2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

EE2, (2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (C22 H20 O7, 396.4 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB…

Component
EE2
Formula
C22 H20 O7
Class
ligand
Structures
2
PDB entries
1

Binding sites

EE2 in 2 structures; the first of them:

  • 4CF9 · Interrogating HIV integrase for compounds that bind- a SAMPL challenge · EE2 A1215 · binds GLN168, ALA169, GLU170, HIS171, LYS173, THR174, MET178, GLN95 and 8 more
  • 4CF9 · Interrogating HIV integrase for compounds that bind- a sampl challenge · EE2 A1215 · binds GLN168, ALA169, GLU170, HIS171, LYS173, THR174, MET178, GLN95 and 8 more

Residues it binds most

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

Found with

  • 5EY · (3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
  • SO4 · Sulfate ion
  • ACT · Acetate ion
  • EDO · 1,2-ethanediol

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