Table 2 GOLD Fitness score and Protein-Ligand Interactions of Protein ID: 1HWK with HMGR Inhibitors
Compounds | Reported IC50 value (μM) | GOLD Score | H-Bond Interaction Residues | Bond Length (Å) | Other Interacting Residues |
|---|---|---|---|---|---|
Ganomycin I (9) | 12.3 ± 1.7 | 59.61 | Arg A590 | – | Pi-cation interaction with Arg A590 |
n-octadecanyl-O-α-D-glucopyranosyl(6′ → 1″)-O-α-D-glucopyranoside (10) | 0.164 | 52.69 | Lys A691 Gly B560 Lys B735 Arg A590 Asp A690 | 3.1 2.8 3.2 2.9 1.7/3.3 | No any extra interaction |
Ganoleucoin K (11) | 10.7 ± 2.9 | 43.91 | Asn A658 Val A805 | 2.5 2.4 | No any extra interaction |
Ganoleucoin Z (12) | 8.68 ± 0.96 | 43.41 | Lys A691 Asp A690 Arg A590 Lys B735 Leu B857 | 2.8 2.10/ 3.30 2.7 3.1 2.2 | No any extra interaction |
Ganoleucoin Y (13) | 9.72 ± 0.91 | 30.85 | Asn A658 Ser A661 | 2.6 2.3 | No any extra interaction |
Ganoleucoin T (14) | 10.3 ± 1.78 | 29.15 | Asp A690 Gly B560 Thr B558 | 1.3 3.2 2.2 | No any extra interaction |
Ganoderic acid DM (15) | 9.5 ± 1.5 | 18.89 | Arg A590 Asn B755 | 2.7 3.0 | No any extra interaction |
Ganoderic acid η (16) | 29.8 ± 1.5 | 12.13 | Arg A590 Lys A692 Lys B735 | 2.5 2.9 2.8 | No any extra interaction |