Binding information for 3mlb_ligand_1_10.mol2(FDBF07625)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3mlb_ligand_1_10.mol2 | 3mlb | 0.553191 | -6.73 | Clc1ccccc1/N=C\O | 10 |
Structure and binding mode of 3mlb_ligand_1_10.mol2(FDBF07625)
Important binding residues for 3mlb_ligand_1_10.mol2(FDBF07625)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3mlb | ILE7 | -0.66 | -0.23 | -0.89 | 0.04 | -0.85 |
| 3mlb | ILE104 | -1.05 | 0.20 | -0.85 | 0.44 | -0.41 |
| 3mlb | ILE105 | -1.57 | -1.61 | -3.18 | 0.28 | -2.91 |
| 3mlb | GLY106 | -1.39 | -0.84 | -2.23 | 0.71 | -1.53 |
| 3mlb | MET109 | -0.32 | -0.46 | -0.78 | 0.39 | -0.38 |
| 3mlb | TYR112 | -1.25 | -0.19 | -1.44 | 0.94 | -0.50 |
