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Table 2 List of predicted top-ranked mutations for the 14 hotspot residues

From: Excavating the functionally crucial active-site residues of the DXS protein of Bacillus subtilis by exploring its closest homologues

#

Residues

Top-ranked mutations and scores

Crucial sequence/structural property

PopMuSiC3.1

MAESTRO

ΔΔG (Kcal/mol); secondary structure, solvent accessibility (%)

ΔΔG (Kcal/mol), confidence score

1

THR7

T7C = −0.11; C, 100

0.718, 0.731

Highly flexible

2

SER8

S8C = 0.07; C, 42.11

0.473, 0.837

Highly flexible

3

ASP9

D9P = −0.1; S, 87.93

0.352, 0.776

Highly flexible

4

ARG47

R47L = −0.76; S, 42.85

0.552, 0.808

Completely conserved and highly flexible

5

THR288

T288C = 0.06; C, 53.6

−0.144, 0.933

Highly flexible

6

LYS291

K291R = −0.1; C, 51.9

0.041, 0.880

Highly flexible

7

PRO318

P318D = −0.16; C, 59.37

−0.115, 0.923

Completely conserved, highly flexible

8

ALA376

A376Y = −0.33; H, 0

−0.489, 0.863

Completely conserved and forms a correlated hotspot with THR378

9

THR378

T378Q = −0.13; H, 34.15

−0.615, 0.868

Completely conserved and forms a correlated hotspot with ALA376

10

ASP422

D422C = −1.28; E, 0

−0.667, 0.880

Completely conserved and forms a correlated hotspot with ARG423

11

ARG423

R423Y = −0.26; S, 18.17

−0.190, 0.904

Completely conserved and forms a correlated hotspot with ASP422

12

GLU596

E596P = −0.49; C, 50.8

0.063, 0.890

Highly flexible

13

VAL625

V625I = 0.45; C, 20.73

−0.058, 0.932

Highly flexible

14

PRO626

P626T = −0.01; C, 96.03

0.200, 0.840

Highly flexible