Binding information for 3mlb_ligand_4_49.mol2(FDBF07500)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3mlb_ligand_4_49.mol2 | 3mlb | 0.463918 | -7.95 | C(=N\NC(=O)CC)/c1ccccc1 | 13 |
Structure and binding mode of 3mlb_ligand_4_49.mol2(FDBF07500)
Important binding residues for 3mlb_ligand_4_49.mol2(FDBF07500)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3mlb | PHE103 | -0.71 | -1.31 | -2.02 | 1.51 | -0.51 |
| 3mlb | ILE105 | -0.62 | 0.17 | -0.45 | -0.05 | -0.50 |
| 3mlb | MET109 | -1.22 | 0.11 | -1.11 | 0.19 | -0.92 |
| 3mlb | TYR112 | -0.53 | -0.08 | -0.61 | 0.17 | -0.44 |
| 3mlb | LYS115 | -0.42 | 0.35 | -0.07 | -0.42 | -0.50 |
| 3mlb | TRP116 | -3.38 | 0.23 | -3.15 | 1.16 | -1.99 |
| 3mlb | MET109 | -0.59 | -0.10 | -0.69 | 0.27 | -0.42 |
| 3mlb | TYR112 | -2.82 | -0.48 | -3.3 | 0.73 | -2.58 |
| 3mlb | LYS115 | -1.54 | -0.96 | -2.5 | 2.01 | -0.49 |
| 3mlb | TRP116 | -1.94 | -0.17 | -2.11 | 0.81 | -1.30 |
