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Table 2 Average values of geometrical property statistics during the last 30 ns of MD simulations

From: Computational modeling of the bHLH domain of the transcription factor TWIST1 and R118C, S144R and K145E mutants

 

Model

ΔSASA (A2)

RMSD (A)

Rg (A)

  

Total

Basic

Helix I

Loop

Helix II

Basic

  

mon1

mon2

mon1

mon2

mon1

mon2

mon1

mon2

mon1

mon2

mon1

mon2

HOMODIMER (TWI_A/TWI_B)

Wt

-2266.56 (70.3)

3.64 (0.72)

2.99 (0.77)

2.32 (0.78)

3.01 (0.53)

0.43 (0.09)

0.39 (0.08)

2.02 (0.26)

1.21 (0.14)

0.97 (0.42)

1.01 (0.15)

8.35 (0.30)

7.46 (0.47)

R118C

-2007.47 (111)

6.47 (0.45)

4.85 (1.02)

2.96 (0.19)

3.75 (0.38)

0.48 (0.11)

1.22 (0.36)

1.37 (0.12)

2.78 (0.32)

1.83 (0.56)

1.90 (0.47)

7.53 (2.51)

7.93 (0.64)

S144R

-1743.64 (98.6)

3.50 (0.66)

6.09 (0.95)

2.51 (0.78)

3.06 (0.77)

0.52 (0.16)

0.64 (0.10)

1.37 (0.19)

1.54 (0.22)

0.90 (0.22)

0.97 (0.23)

7.83 (0.51)

7.60 (0.51)

K145E

-1846.84 (134)

2.86 (0.40)

3.43 (0.41)

3.40 (0.78)

3.27 (0.38)

1.59 (0.13)

1.39 (0.13)

2.18 (0.16)

3.94 (3.94)

2.11 (0.42)

2.26 (0.26)

7.28 (0.25)

7.22 (0.28)

HETERODIMER (E47/TWI)

Wt

-1829.10 (88.8)

2.64 (0.25)

2.45 (0.57)

3.49 (0.24)

2.29 (0.53)

0.72 (0.13)

0.39 (0.08)

1.42 (0.25)

1.66 (0.24)

1.08 (2.29)

0.90 (0.26)

7.75 (0.68)

7.70 (0.44)

R118C

-1797.56 (111.7)

2.91 (0.34)

3.27 (0.62)

3.80 (0.24)

2.80 (0.38)

1.27 (0.30)

1.22 (0.36)

1.60 (0.34)

1.43 (2.28)

0.60 (0.11)

0.96 (0.24)

7.20 (0.22)

7.43 (0.50)

S144R

-1977.27 (78.2)

2.46 (0.37)

3.85 (0.35)

2.44 (0.22)

2.29 (0.55)

0.73 (0.11)

0.64 (0.10)

0.76 (0.13)

1.63 (0.15)

1.08 (0.14)

1.48 (0.15)

7.89 (0.39)

7.33 (0.27)

 

K145E

-1902.91 (73)

3.23 (0.25)

4.46 (0.56)

4.02 (0.25)

5.39 (0.46)

2.22 (0.18)

1.39 (0.13)

2.21 (0.18)

2.68 (0.27)

2.21 (0.21)

2.11 (0.29)

8.19 (0.26)

8.07 (0.44)

  1. Standard deviations are shown in parentheses. Å – angstrom (10-10 m); wt – wild-type; Rg – radius of gyration; RMSD – root-mean-square-deviation, taking as reference their respective starting structures. mon1 is monomer TWI_A in the homodimer and monomer E47 in the heterodimer; mon2 is monomer TWI_B in the homodimer and monomer TWI in the heterodimer.