Binding information for 1d4y_ligand_2_46.mol2(FDBF07599)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d4y_ligand_2_46.mol2 | 1d4y | 0.875 | -6.72 | Cc1cc(ccc1)N[S](O)O | 11 |
Structure and binding mode of 1d4y_ligand_2_46.mol2(FDBF07599)
Important binding residues for 1d4y_ligand_2_46.mol2(FDBF07599)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d4y | ALA28 | -1.18 | 1.96 | 0.78 | -2.06 | -1.28 |
| 1d4y | ASP29 | -1.07 | -29.32 | -30.39 | 29.26 | -1.13 |
| 1d4y | ASP30 | -0.99 | -45.44 | -46.43 | 42.41 | -4.02 |
| 1d4y | VAL32 | -0.51 | -15.64 | -16.15 | 15.72 | -0.43 |
| 1d4y | ILE47 | -1.55 | 2.54 | 0.99 | -2.60 | -1.61 |
| 1d4y | ILE84 | -0.68 | 0.09 | -0.59 | -0.07 | -0.66 |
| 1d4y | ILE50 | -1.17 | 0.90 | -0.27 | -1.05 | -1.33 |
