Binding information for 1w83_ligand_2_2.mol2(FDBF03733)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1w83_ligand_2_2.mol2 | 1w83 | 0.530864 | -7.47 | Cc1c(Cl)ccc(c1)NC=O | 11 |
Structure and binding mode of 1w83_ligand_2_2.mol2(FDBF03733)
Important binding residues for 1w83_ligand_2_2.mol2(FDBF03733)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1w83 | VAL38 | -0.54 | -0.12 | -0.66 | 0.07 | -0.59 |
| 1w83 | ALA51 | -0.72 | 0.09 | -0.63 | -0.03 | -0.66 |
| 1w83 | VAL52 | -0.42 | -0.03 | -0.45 | -0.01 | -0.46 |
| 1w83 | LYS53 | -1.99 | 1.77 | -0.22 | -1.57 | -1.79 |
| 1w83 | ILE84 | -1.17 | -0.51 | -1.68 | 0.33 | -1.35 |
| 1w83 | LEU104 | -1.03 | 0.58 | -0.45 | -0.32 | -0.76 |
| 1w83 | VAL105 | -0.35 | -0.29 | -0.64 | 0.09 | -0.54 |
| 1w83 | THR106 | -0.93 | -0.66 | -1.59 | 0.46 | -1.12 |
| 1w83 | LEU167 | -0.28 | -1.48 | -1.76 | 0.57 | -1.20 |
| 1w83 | ASP168 | -0.97 | -3.29 | -4.26 | 2.95 | -1.32 |
| 1w83 | PHE169 | -0.74 | 0.17 | -0.57 | 0.13 | -0.45 |
