Table 3.
Modeling, docking parameters and analysis of interacting amino acids to drugs.
| ORF No. | TM-score | RMSD value (Å) | Drug | Global energy | Attractive vander wall forces | Repulsive vander wall forces | ACE | Interacting amino acids | Remarks |
|---|---|---|---|---|---|---|---|---|---|
| Rv3208A | 0.37 ± 0.12 | 10.5 ± 4.6Å | AK | −24.82 | 18.86 | 11.20 | −8.52 | 45–50, 69–72,74, 90 | AK binds to conserved domain (DUF3107) of unknown function |
| Rv3208A | 0.37 ± 0.12 | 10.5 ± 4.6Å | KM | −26.40 | −16.16 | 3.07 | −6.03 | 26, 30, 40, 42, 52, 53, 86, 88, 89 | KM binds to conserved domain (DUF3107) of unknown function |
| Rv2623 | 0.95 ± 0.05 | 2.9 ± 2.1Å | AK | −55.14 | −23.38 | 7.83 | −17.58 | 167, 198, 261–263, 267–269, 272, 274–278 | AK binds into central cavity of conserved USP-A domain |
| Rv2623 | 0.95 ± 0.05 | 2.9 ± 2.1Å | KM | −53.96 | −23.57 | 2.53 | −13.96 | 167, 198, 245, 262, 263, 265, 267–269, 272, 274–277 | KM also binds into central cavity of conserved USP-A domain |
| Rv1360 | 0.88 ± 0.07 | 4.0 ± 2.7Å | AK | −51.96 | −21.77 | 6.16 | −15.20 | 99,110, 170–172, 174, 175, 188, 189, 196, 199, 252, 253, 255, 257, 258, 295 | AK interact to conserved Luciferase like domain of uncharacterized protein |
| Rv1360 | 0.88 ± 0.07 | 4.0 ± 2.7Å | KM | −48.15 | −21.32 | 3.57 | −12.25 | 63, 64, 96, 98–00, 168–70, 174, 186–188, 223, 252, 253, 255 | KM also interact to conserved Luciferase like domain of of uncharacterized protein |
| Rv2140c | 0.97 ± 0.05 | 1.7 ± 1.4Å | AK | −41.65 | −17.05 | 5.19 | −15.42 | 7, 11, 12, 67, 75, 78, 153, 156, 157, 160 | AK binds to PEBP domain of hypothetical UPF0098 protein |
| Rv2140c | 0.97 ± 0.05 | 1.7 ± 1.4Å | KM | −42.41 | −17.98 | 5.47 | −14.14 | 7, 8, 11, 12, 67, 69, 75, 78, 153, 156, 157, 160, 166 | KM binds to PEBP domain of hypothetical UPF0098 protein |
| Rv1636 | 0.80 ± 0.09 | 3.4 ± 2.4Å | AK | −26.95 | −13.46 | 0.95 | −9.50 | 114, 115, 121–125, 144–146 | AK binds to binds to conserved USP-A domain of uncharacterized protein |
| Rv1636 | 0.80 ± 0.09 | 3.4 ± 2.4Å | KM | −33.03 | −14.91 | 7.87 | −11.76 | 41, 42, 44, 94, 115–118, 123, 126–128 | KM binds to binds to conserved USP-A domain of uncharacterized protein |
| Rv2185c | 0.82 ± 0.09 | 3.2 ± 2.3Å | AK | −45.57 | −23.23 | 14.30 | −13.91 | 28, 32, 35, 50, 54, 63, 65, 67, 69, 80, 88, 95, 108, 110, 123, 127, 130, 131, 134, 138 | AK binds to conserved Polyketide cyclase/ dehydrase domain of hypothetical protein |
| Rv2185c | 0.82 ± 0.09 | 3.2 ± 2.3Å | KM | −41.48 | −17.75 | 2.17 | −10.55 | 32, 34, 35, 54, 56, 63, 65, 80, 91, 95, 108, 110, 112, 123, 127, 130, 131, 134 | KM binds to conserved Polyketide cyclase/ dehydrase domain of hypothetical protein |