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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