Binding information for 3h98_ligand.mol2(FDBF01278)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3h98_ligand.mol2 | 3h98 | 0.39924 | -9.15 | CC(C)CCN1C(=O)[C@@H]([C@H](n2ccnc12)O)C1=NS(=O)(=O)c2c(ccc(NS(=O)(=O)C)c2)N1 | 34 |
Structure and binding mode of 3h98_ligand.mol2(FDBF01278)
Important binding residues for 3h98_ligand.mol2(FDBF01278)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3h98 | PHE193 | -2.14 | 1.49 | -0.65 | -0.82 | -1.47 |
| 3h98 | PRO197 | -0.90 | -0.06 | -0.96 | 0.16 | -0.79 |
| 3h98 | THR287 | -0.58 | 0.31 | -0.27 | -0.09 | -0.37 |
| 3h98 | SER288 | -0.96 | -1.56 | -2.52 | 1.95 | -0.57 |
| 3h98 | ASN291 | -0.28 | -3.82 | -4.1 | 1.23 | -2.87 |
| 3h98 | ASN316 | -1.38 | -2.12 | -3.5 | 2.26 | -1.24 |
| 3h98 | GLY317 | -1.00 | -0.74 | -1.74 | 0.30 | -1.44 |
| 3h98 | ASP318 | -1.69 | -10.42 | -12.11 | 10.93 | -1.18 |
| 3h98 | CYS366 | -1.72 | -1.06 | -2.78 | 1.37 | -1.42 |
| 3h98 | SER368 | -0.68 | 0.05 | -0.63 | 0.23 | -0.40 |
| 3h98 | MET414 | -1.48 | -0.07 | -1.55 | 0.10 | -1.45 |
| 3h98 | ILE447 | -1.18 | -0.53 | -1.71 | -0.27 | -1.98 |
| 3h98 | TYR448 | -0.70 | -2.10 | -2.8 | 0.59 | -2.21 |
| 3h98 | GLY449 | -0.93 | 0.28 | -0.65 | 0.31 | -0.34 |
| 3h98 | GLY554 | -0.21 | -1.10 | -1.31 | 0.71 | -0.59 |
| 3h98 | SER556 | -1.81 | -0.51 | -2.32 | 1.56 | -0.75 |
