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Ligand · S3G

S3G · 5-[(2S)-4-methyl-2-[(pyridin-4-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid

S3G, 5-[(2S)-4-methyl-2-[(pyridin-4-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid (C21 H24 N2 O5, 384.4 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with its…

Component
S3G
Formula
C21 H24 N2 O5
Class
ligand
Structures
2
PDB entries
1

Binding sites

S3G in 2 structures; the first of them:

  • 4CJ4 · Interrogating HIV integrase for compounds that bind- a SAMPL challenge · S3G A1217 · binds ASP167, GLN168, ALA169, GLU170, HIS171, LYS173, THR174, MET178 and 8 more
  • 4CJ4 · Interrogating HIV integrase for compounds that bind- a sampl challenge · S3G A1217 · 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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