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Table 6 Protein-ligand binding interactions with specific conserved residues

From: A combined 3D-QSAR and docking studies for the In-silicoprediction of HIV-protease inhibitors

Res. Spec Compound 32 Compound 46
   W.T Bonds I84V Bonds W.T Bonds I84V Bonds
Gly 27    HC…π    O…HC
  27' CH…O (2.01Å) O…HC     
  48         
  48' HO…HC       
  49         
  49'    CH…O     
Asp 25         
  25'    OH…O (2.04Å) OH…O     
  29     O…NH O…NH (2.29Å)   
  29' CO…NH (1.95Å)  √      
  30      O…NH (1.75Å)   
  30' CO…NH       
Val 82         
  82' CH…π CH…O CH…π HC…CH
  32         
  32' CH…π    CH…HC   
Pro 81' CH…π    C-H…O HC…π
Ile 50 CH…CH       
  50'    NH…π    CH…O
  84'       CH…π   
  1. Note: Distances of important interactions are shown in Å, however, all interactions mentioned here having distances of less than 3Å.