Table 4 Docking results for Streptomyces sp. Root1295 β-glucosidase. Affinity score variation (ΔAS) negative values show the improved affinity between protein and ligand (the more negative scores, the stronger the affinity)
From: Glutantβase: a database for improving the rational design of glucose-tolerant β-glucosidases
Mutation | Docking | Poses (average) | Affinity Score (wild) | Affinity Score (mutant) | ΔAS | ΔAS expected | Status |
|---|---|---|---|---|---|---|---|
H243T | Cellobiose | 1 | −6.23 | − 6.13 | −0.1 | ΔAS < 0 | x |
1–3 | −6.07 | −6.08 | −0.01 | ΔAS < 0 | ✓ | ||
1–10 | −5.35 | −5.53 | −0.18 | ΔAS < 0 | ✓ | ||
Glucose | 1 | −6.23 | −5.83 | 0.4 | ΔAS > 0 | ✓ | |
1–3 | −6.07 | −5.61 | 0.46 | ΔAS > 0 | ✓ | ||
1–10 | −5.44 | −5.37 | 0.07 | ΔAS > 0 | ✓ | ||
H198F | Cellobiose | 1 | −6.23 | −6.33 | −0.1 | ΔAS < 0 | ✓ |
1–3 | −6.07 | −6.19 | −0.12 | ΔAS < 0 | ✓ | ||
1–10 | −5.35 | −5.32 | 0.03 | ΔAS < 0 | x | ||
Glucose | 1 | −6.23 | −5.90 | 0.33 | ΔAS > 0 | ✓ | |
1–3 | −6.07 | −5.67 | 0.4 | ΔAS > 0 | ✓ | ||
1–10 | −5.44 | −5.43 | 0.01 | ΔAS > 0 | ✓ | ||
E113K | Cellobiose | 1 | −6.23 | −6.23 | 0 | ΔAS < 0 | x |
1–3 | −6.07 | −6.02 | 0.05 | ΔAS < 0 | x | ||
1–10 | −5.35 | −5.00 | 0.35 | ΔAS < 0 | x | ||
Glucose | 1 | −6.23 | −5.87 | 0.36 | ΔAS > 0 | ✓ | |
1–3 | −6.07 | −5.67 | 0.4 | ΔAS > 0 | ✓ | ||
1–10 | – | – | – | ΔAS > 0 | – |