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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].

From: Domain-based small molecule binding site annotation

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