Table 4 Docking data for all variants with 3-FBA.

From: Two-substrate enzyme engineering using small libraries that combine the substrate preferences from two different variant lineages

Variant

Mutations

Cluster

population

(%)

ΔGav

(kcal/mol)

RMSDmax

(Å)

d

(Å)

Score

WT

 

0

100

− 3.54

0.45

7.7

7.0

TK-1

6M+S385Y

1a

3.3

− 4.38

0

4.2

76

1

26.7

− 4.24

0.26

3.8

 

3

26.7

− 3.99

0.17

4.4

 

1b

6.7

− 3.61

0.19

4.0

 

4

36.7

− 3.54

0.19

6.5

 

TK-2

6M+R520Q/S385Y

2

20.0

− 3.89

0.35

4.7

44

2b

10.0

− 3.47

0.68

9.2

 

4

66.7

− 3.39

0.5

6.3

 

1b

3.3

− 3.22

0

4.6

 

TK-3

6M+S385F

2

3.3

− 4.29

0

4.5

68

1

46.7

− 4.04

0.96

4.2

 

4

46.7

− 3.63

0.11

6.4

 

5*

3.3

− 3.51

0

6.1

 

TK-5C

6M+R520Q/S385pCNF

2

36.7

− 4.00

0.60

5

60

1

23.3

− 3.51

1.0

4.3

 

4

40.0

− 3.40

0.11

6.9

 
  1. Population, average binding energy, RMSD, distance to ThDP-enamine, and docking score are given for each pose cluster.
  2. Score = ∑ Popi*(2–0.25*di), limited 0–100% such that a distance of 4 Å or less scores as 100% while distances exceeding 8 Å score zero. RMSDmax is the highest RMSD for any pose within the cluster. *Cluster 5 only had a population of 1 pose across all variants.
Back to article page