Table 3 3D modeling and docking parameters used for bioinformatic analysis

Rv0350

0.75 ± 0.10

7.2 ± 4.2

-45.45,

-24.49,

5.13

-9.21

11, 70, 71, 119, 121, 122, 126, 175, 177, 193-195 and 197

Interacting amino acids belong to or are in close proximity of signature motifs 1, 4 and 5

Rv0440

0.44 ± 0.08

5.4 ± 3.4

-42.74,

-25.89,

5.64

-5.26

117, 172-175, 192, 206, 216, 212, 320, 322, 324, 326, 327, 329, 391, 395, 398, 399 and 402

Interacting residues are in the close vicinity of the one conserved site

Rv1240

0.94 ± 0.05

3.2 ± 2.2

-51.86,

-22.83,

5.69

-15.08

156-168

Amino acid residues found interacting with SM are from the active site for function

Rv3075c

0.49 ± 0.15

10.5 ± 4.6

-44.95,

-21.94,

5.20

-10.62

31, 57, 159-162, 165, 198, 200, 224, 226, 278, 281, 282, 285 and 286

amino acid residues found interacting with SM are situated at the central cavity of the molecule

Rv2971

0.93 ± 0.06

2.9 ± 2.1

-41.57,

-18.69,

6.30

-14.35

30, 31, 195-200, 237-340 and 243

amino acid residues found interacting with SM are situated far from the conserved site (residue 131 to 148)

Rv3028c

0.99 ± 0.04

2.4 ± 1.8

-39.04,

-21.43,

8.55

-10.03

poor docking

-

Rv2145c

0.30 ± 0.09

15.4 ± 3.4

-35.93

-22.04

22.52

-13.70

poor docking

-

Rv2031c

0.82 ± 0.09

3.2 ± 2.3

-41.10,

-26.91,

19.30

-14.57

8, 10, 14, 18, 21, 22, 25, 28, 32 and 34

SM interacts with region exclusively conserved in genus Mycobacterium, no active site found

Rv0569

0.83 ± 0.08

2.1 ± 1.7

-30.57,

-17.34,

7.52

-12.89

poor docking

-