Binding information for 4w55_ligand_1_1.mol2(FDBF00023)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4w55_ligand_1_1.mol2 | 4w55 | 1 | -7.29 | Cc1ccccc1 | 7 |
Structure and binding mode of 4w55_ligand_1_1.mol2(FDBF00023)
Important binding residues for 4w55_ligand_1_1.mol2(FDBF00023)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4w55 | ILE78 | -0.71 | 0.05 | -0.66 | -0.02 | -0.68 |
| 4w55 | LEU84 | -1.39 | -0.21 | -1.6 | 0.17 | -1.43 |
| 4w55 | VAL87 | -0.91 | 0.16 | -0.75 | -0.22 | -0.97 |
| 4w55 | LEU91 | -0.42 | 0.07 | -0.35 | 0.03 | -0.32 |
| 4w55 | ALA99 | -1.08 | -0.61 | -1.69 | 0.27 | -1.42 |
| 4w55 | MET102 | -0.50 | -0.06 | -0.56 | 0.09 | -0.48 |
| 4w55 | VAL103 | -0.42 | -0.00 | -0.42 | -0.03 | -0.45 |
| 4w55 | LEU118 | -1.00 | -0.09 | -1.09 | 0.08 | -1.00 |
| 4w55 | LEU121 | -0.52 | 0.02 | -0.5 | -0.02 | -0.53 |
| 4w55 | PHE153 | -0.54 | -0.14 | -0.68 | 0.34 | -0.33 |
