Table 2

SMID-BLAST hits for Mycobacterium tuberculosis CDC1551 Phosphoglycerate Mutase. For clarity, only small molecule hits with a final ligand score above the cutoff value of 50 are included. Molecule 3-letter names were obtained from PDBSum [71].

Molecule Identifier

Binding Site Residues on Query

Final Ligand Score


IP6

11–12,14–15,17–18,22–24,93,101,117–118,206

897.76

VO3

11,18,23–25,90–91,93,101,117–118,185

804.199

3PG

11–15,18–19,24,63,90,183,209

799.119

Citric acid

11,18,22–25,63,90,93,101,117

690.171

FDQ

11–12,18,23,63,90,153,183–184,188

555.168

VA3

11–12,18,24,63,90,183–185

528.282

benzene hexacarboxylic acid

11,18,93,117–118,185,206

437.423

SO1

12,14–15,18–19,24

257.242

B-D-Fructose-6-P

23–24,90,101,115,119,153,184,188

134.283

GTP

23,90–91,101,112,115,119,124,153,184–185,188

124.075

G3P

101,115,119,153,184–185,188

62.337


Snyder et al. BMC Bioinformatics 2006 7:152   doi:10.1186/1471-2105-7-152

Open Data