Binding information for 4w57_ligand_frag_0.mol2(FDBF00005)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4w57_ligand_frag_0.mol2 | 4w57 | 1 | -6.84 | c1ccccc1 | 6 |
Structure and binding mode of 4w57_ligand_frag_0.mol2(FDBF00005)
Important binding residues for 4w57_ligand_frag_0.mol2(FDBF00005)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4w57 | ILE78 | -0.63 | 0.24 | -0.39 | 0.01 | -0.39 |
| 4w57 | LEU84 | -1.08 | -0.16 | -1.24 | 0.18 | -1.07 |
| 4w57 | VAL87 | -0.79 | 0.13 | -0.66 | -0.15 | -0.80 |
| 4w57 | TYR88 | -0.74 | -0.17 | -0.91 | 0.22 | -0.70 |
| 4w57 | ALA99 | -0.99 | -0.53 | -1.52 | 0.23 | -1.29 |
| 4w57 | MET102 | -0.29 | -0.05 | -0.34 | 0.03 | -0.31 |
| 4w57 | VAL103 | -0.33 | -0.03 | -0.36 | -0.04 | -0.39 |
| 4w57 | LEU118 | -0.84 | -0.10 | -0.94 | 0.06 | -0.88 |
| 4w57 | LEU121 | -0.50 | 0.13 | -0.37 | 0.01 | -0.36 |
| 4w57 | PHE153 | -0.49 | -0.17 | -0.66 | 0.31 | -0.36 |
