Table 7 ZINC codes, MolDock scores and predicted hydrogen bonds for the ten compounds selected among the top ranking 200 molecules against Cp1002_1676 (NrdI).
ZINC IDs | MolDock score | Number of H-bonds/ residues interacting with the compound |
|---|---|---|
01585114 | -151.406 | 6 Ser8, Ser7, Thr13, Asn12 |
04721321 | -144.134 | 7 Ser8, Ser7, Thr13, Leu116 |
17023683 | -140.718 | 6 Ser7, Ser8, Thr13, Thr13, Thr13 |
00510419 | -154.064 | 4 Thr10, Thr13, Ser8 |
01417445 | -138.997 | 4 Thr13, Tyr49, Ser8, Ser7 |
00042420 | -135.363 | 6 Tyr49, Ser7, Ser8, Thr13, Thr13, Thr13 |
00408361 | -133.535 | 6 Thr13, Ser7, Ser8, Tyr49, Thr48 |
15830653 | -153.83 | 4 Ser7, Thr13, Tyr49 |
00032839 | -139.327 | 6 Ser8, Ser7, Thr13, Thr13, Thr13 |
48212336 | -137.675 | 6 Ser7, Ser8, Ser8, Thr13, Ser54 |