Table 3.
Molecular docking free binding energy estimates to 14-alpha demethylase (CYP51B) from the fungus Aspergillus fumigatus in complex with voriconazole.
| N/N | Est. Binding Energy(kcal/mol) CYP51 of Aspergillus fumigatus 4UYM |
Residues Involved in H-Bond Interactions |
Hydrophobic Interactions | Interactions with HEM601 |
|---|---|---|---|---|
| 6 | −7.15 | - | Tyr122, Thr126, Val135, Ala307, Phe229, Ala303, Leu503, Hem580 | Hydrophobic |
| 7 | −10.30 | Hem508 | Phe130, Val135, Ala307, Ala303, Leu304 | Hydrogen bond |
| 8 | −11.47 | Tyr122, Hem508 | Thr126, Phe130, Val135, Ala307, Ala303, Leu503, Hem580 | Hydrophobic, hydrogen bond |
| 9 | −9.27 | Tyr122 | Thr126, Val135, Ala307, Ala303, Leu503, Hem580 | Hydrophobic, Aromatic |
| 16 | −7.91 | - | Tyr122, Thr126, Phe130, Ala307, Phe229, Ala303, Ile373, Phe504, Hem580 | Hydrophobic |
| 17 | −10.45 | Hem508 | Tyr122, Phe130, Val135, Ala307, Leu304 | Hydrogen bond |
| 18 | −8.86 | - | Phe130, Val135, Ala307, Ala303, Leu304, Hem580 | Hydrophobic, Aromatic |
| 19 | −10.82 | Hem508 | Tyr122, Thr126, Phe130, Val135, Ile373, Phe504, Hem580 | Hydrophobic, hydrogen bond |
| 20 | −8.05 | - | Tyr122, Thr126, Phe130, Ala307, Hem580 | Hydrophobic |
| 21 | −8.30 | - | Tyr122, Thr126, Phe130, Ala303, Phe504, Hem580 | Hydrophobic, Aromatic |
| 22 | −9.02 | Tyr122 | Thr126, Val135, Ala307, Leu503, Hem580 | Hydrophobic, Aromatic |
| 23 | −7.24 | - | Tyr122, Thr126, Ala307, Phe229, Ala303, Hem580 | Hydrophobic |
| 24 | −8.41 | - | Thr126, Phe130, Ala303, Phe504, Hem580 | Hydrophobic, Aromatic |
| 25 | −8.80 | - | Phe130, Val135, Ala307, Leu304, Hem580 | Hydrophobic, Aromatic |
| 26 | −7.10 | - | Tyr122, Thr126, Val135, Hem580 | Hydrophobic |
| voriconazole | −10.23 | - | Tyr122, Thr126, Phe130, Val135, Ala307, Phe229, Ala303, Ile373, Phe504, Leu503, Hem580 | Hydrophobic, Fe-binding |