Table 5 ZINC codes, MolDock scores and predicted hydrogen bonds for the ten compounds selected among the top ranking 200 molecules against Cp1002_0742 (IspH, 4-hydroxy-3-methyl but-2-enyl diphosphate reductase).
ZINC IDs | MolDock score | Number of H-bonds/ residues interacting with the compound |
|---|---|---|
00510419 | -151.376 | 7 Cys39, His68, Thr225, Ser250, Asn252 |
00529019 | -129.348 | 5 His68, Ser250, Asn252, Thr193, Thr193 |
04344036 | -135.156 | 8 Thr193, His151, His68, Ser251, Asn252, Ser250, Asn252 |
04632419 | -136.984 | 6 Cys39, Gly41, Ala100, Cys222, Thr193, Asn252 |
04730243 | -129.414 | 10 Cys222, Thr193, Asn252, His151, Ser250, His68, Ser250 |
05479451 | -129.963 | 9 Asn252, Ser250, Ser251, His68, Cys123, Cys39, Gly41 |
05775454 | -161.806 | 3 Asn252, Thr193, His68 |
16941408 | -126.163 | 6 Thr193, Asn252, Asn252, Ser250 |
04622741 | -127.816 | 12 Cys39, Cys123, His68, Cys222, Ser250, Ser251, His151, Thr193 |
14017317 | -129.664 | 8 Cys39, Glu153, His68, Asn252, Ser251, Asn252, His151, Thr193 |