Table 2 Drug-protein hydrogen bond interactions in human PDE5 and M.tb proteins
Drug | Drug atom labels | Human PDE5 residues (atom label) | Drug atom labels | M.tb dimer protein residues (atom label) | M.tb dimer proteins (Rv1555/Rv1554) |
|---|---|---|---|---|---|
Sildenafil (Viagra) | N22 O27 N29 | Gln817 (OE1) Gln817 (NE2) (solvent mediated interactions with Asp764 main and side chain, Ala767 main chain & Tyr612 side chain) | O27 N22 O3 O27 | Arg85 (NE) Arg25 (NH1) Arg25(NH2) Glu26 (OE2) | Rv1555 Rv1554 Rv1554 Rv1554 |
Tadalafil (Cialis) | N9 | Gln817 (OE1) | O28 O32 | Arg89 (NH1) Ser24 (OG) | Rv1554 Rv1555 |
Vardenafil (Levitra) | N22 O27 O12 (in SO2) | Gln817 (OE1) Gln817 (NE2) (solvent mediated interactions with Ser663 main chain) | O27 O27 N22 O12 (in SO2) | Arg85 (NE) Glu26 (OE2) Arg25 (NH1) Arg89 (NH1) | Rv1555 Rv1554 Rv1554 Rv1554 |