Table 2 Distance between the residue mutated in XylE to xylose (DtX) in Angstrom (Å) and the binding energies (kcal/mol) of Cs4130, Gxf1, XylE and variants complexed to xylose through molecular docking analysis

Wild-type

− 27.4

− 28.8

− 26.0

–

Mut1

F24A (− 27.6/0.2)

F58A (− 27.8/1.0)

F58A (24.9/1.1)

3.9

G83A

G120A

G120A

22.0

R133C

R153C

R153C

11.7

E153A

E173A

E173A

17.8

R160A

R180A

R180A

14.3

Mut 2

Q168A (− 28.3/0.9)

Q188A (− 26.4/2.4)

Q188A (− 25.5/0.5)

2.3

Mut 3

Q288A (− 26.4/1.0)

Q314A (− 28.1/0.7)

Q314A (− 24.9/1.1)

2.9

Mut 4

Q289A (− 26.6/0.8)

Q315A (− 28.5/0.3)

Q315A (− 26.1/0.1)

3.0

Mut 5

N294A (− 28.1/0.7)

N320A (− 28.2/0.6)

N320A (− 25.2/0.8)

2.9

Mut 6

Y298A (− 26.4/1.0)

Y324A (− 28.1/0.7)

Y324A (− 25.8/0.2)

4.3

Mut 7

N325A (− 27.4/0)

N349A (− 26.9/1.9)

N349A (− 25.7/0.3)

6.7

G340A

G364A

G364A

15.8

R341A

R365A

R365A

14.3

Mut 8

W392A (− 26.6/0.8)

Y428A (− 27.9/0.9)

Y431A (− 25.6/0.7)

3.1

E397A

E433A

E436A

14.2

R404A

K440A

R443A

16.1

Mut 9

Q415A (− 26.8/0.6)

N451A (− 28.0/0.8)

N454A (− 26.6/0.6)

2.7

Mut 10

W416A (26.5/0.9)

W452A (− 28.5/0.3)

W455A (− 25.4/0.6)

4.8