Table 3.
Analysis of type of bond and bond length between the selected lead and pocket residues
| Residues | Bond type | Bond length (Å) | Residues | Bond type | Bond length (Å) |
|---|---|---|---|---|---|
| (a) Mitoxantrone Hydrochloride | (b) Spectinomycin | ||||
| ASP315 | Salt bridge hydrogen bond | 1.99022 | ASP316 | Salt bridge hydrogen bond | 2.04442 |
| ASP220 | Electrostatic bond | 4.53851 | ASP315 | Salt bridge hydrogen bond | 1.87122 |
| ASP225 | Electrostatic bond | 2.94717 | ASP315 | Conventional hydrogen bond | 2.10764 |
| ASP315 | Electrostatic bond | 4.55126 | ASP316 | Conventional hydrogen bond | 1.78343 |
| ASP315 | Conventional hydrogen bond | 2.04657 | ILE221 | Conventional hydrogen bond | 3.2643 |
| ASP315 | Conventional hydrogen bond | 1.77048 | ASP220 | Carbon hydrogen bond | 2.61277 |
| ILE221 | Conventional hydrogen bond | 3.20613 | (c) Diminazeneaceturate | ||
| SER223 | Conventional hydrogen bond | 2.8178 | ASP220 | Salt bridge hydrogen bond | 1.60495 |
| ASP225 | Conventional hydrogen bond | 2.97774 | GLU218 | Electrostatic bond | 5.42497 |
| ILE221 | Carbon hydrogen bond | 3.03815 | ASP316 | Electrostatic bond | 3.01854 |
| ASP315 | Carbon hydrogen bond | 3.09365 | ASP225 | Electrostatic bond | 5.34922 |
| ILE221 | Carbon hydrogen bond | 3.07513 | ILE221 | Conventional hydrogen bond | 2.18196 |
| ASP220 | Carbon hydrogen bond | 3.05238 | ASP315 | Pi-anion electrostatic bond | 2.5895 |
| ASP225 | Carbon hydrogen bond | 1.81343 | ILE221 | Pi-alkyl hydrophobic bond | 5.16513 |
| ASP315 | Carbon hydrogen bond | 2.50143 | (d) Imatinib | ||
| GLY314 | Carbon hydrogen bond | 2.76843 | ASP316 | Salt bridge hydrogen bond | 1.72328 |
| SER223 | Pi-donor hydrogen bond | 3.23261 | ASP316 | Salt bridge hydrogen bond | 2.03976 |
| LYS226 | Pi-alkyl hydrophobic bond | 5.1176 | ASP315 | Electrostatic bond | 4.91715 |
| (e) Cefadroxil | ASP220 | Conventional hydrogen bond | 1.62601 | ||
| ASP315 | Salt bridge hydrogen bond | 1.91205 | SER223 | Conventional hydrogen bond | 2.70859 |
| ASP220 | Electrostatic bond | 4.31123 | ASP225 | Conventional hydrogen bond | 2.94526 |
| ASP315 | Conventional hydrogen bond | 1.88675 | ILE313 | Carbon hydrogen bond | 2.22606 |
| ASP316 | Conventional hydrogen bond | 2.13024 | ASP315 | Pi-anion electrostatic bond | 4.5074 |
| ILE221 | Conventional hydrogen bond | 2.10114 | SER223 | Pi-donor hydrogen bond | 4.1704 |
| SER223 | Conventional hydrogen bond | 3.16906 | SER223 | Pi-sigma hydrophobic bond | 3.16013 |
| ASP225 | Conventional hydrogen bond | 2.87312 | ALA222 | Alkyl hydrophobic bond | 3.22803 |
| ASP315 | Pi-anion electrostatic bond | 3.51659 | ALA222 | Pi-alkyl hydrophobic bond | 5.15777 |
| LYS226 | Alkyl hydrophobic bond | 4.23487 | LYS341 | Pi-alkyl hydrophobic bond | 5.1248 |
| LYS226 | Pi-alkyl hydrophobic bond | 5.13147 | |||