Table 3 Second set of shortlisted invariant RvIDs (with no GSK inhibitor)
S.no | RvIDs/gene names | Functions | Docking with corresponding NS with targets (PDB ID) | Docking with OSDDChem database (B.E. value in kcal/mol) | Other leads generated from ChEMBL database |
|---|---|---|---|---|---|
1 | Rv0865 | Involved in molybdopterin biosynthesis | No natural substrate 2G4R | Compound_632, (ΔG/B.E. = − 9.9) Compound_628, (ΔG/B.E. = − 9.9) | ChEMBL255979 (B.E = − 9.9) |
2 | Rv0321 | Interconversion of dCTP and dUTP | Yes 2QXX -TTP | Compound_633, (ΔG/B.E = − 9.9) Compound_410, (ΔG/B.E = − 9.9) Compound_105, (ΔG/B.E = − 9.9) | ChEMBL533912 (B.E = − 9.3) |
3 | Rv0098 | Involved in fatty acid metabolism | Yes 2PFC-PLM | Compound_1029, (ΔG/B.E = − 9.1) Compound_1030, (ΔG/B.E = − 9.1) | ChEMBL3349754 (B.E = − 8.6) ChEMBL3037996 (B.E = − 9.1) |
4 | Rv0390 | Function unknown Rhodanese-related sulfurtransferase | No natural substrate 2FSX | Compound_14, (ΔG/B.E = − 9.9) Compound_13, (ΔG/B.E = − 9.9) | ChEMBL217735 (B.E = − 8.0) ChEMBL76817 (B.E = − 8.0) |
5 | Rv3588c | Catalyzes reversible dehydration of CO2 to form bicarbonate | Â | Â | No leads |
6 | Rv2244a | Involved in fatty acid biosynthesis (mycolic acids synthesis) | 1KLP (Solution Structure) | Â | No leads |
7 | Rv2465c | Interconverts ribose-5-phosphate and ribulose-5-phosphate | 2VVP | SDF_file14_out − 9.9 | No leads |
8 | Rv2607 | Involved in biosynthesis of pyridoxine (vitamin B6) and pyridoxal phosphate | 2A2J | All the 1192 compounds were used and none of the OSDDChem compounds were docked to the corresponding target | No leads |