Binding information for 4w55_ligand_frag_2.mol2(FDBF00005)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4w55_ligand_frag_2.mol2 | 4w55 | 1 | -6.92 | c1ccccc1 | 6 |
Structure and binding mode of 4w55_ligand_frag_2.mol2(FDBF00005)
Important binding residues for 4w55_ligand_frag_2.mol2(FDBF00005)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4w55 | ILE78 | -0.71 | 0.05 | -0.66 | -0.02 | -0.68 |
| 4w55 | LEU84 | -1.35 | -0.22 | -1.57 | 0.17 | -1.40 |
| 4w55 | VAL87 | -0.87 | 0.16 | -0.71 | -0.22 | -0.92 |
| 4w55 | LEU91 | -0.40 | 0.03 | -0.37 | 0.06 | -0.31 |
| 4w55 | ALA99 | -0.91 | -0.58 | -1.49 | 0.26 | -1.24 |
| 4w55 | VAL103 | -0.39 | 0.01 | -0.38 | -0.03 | -0.41 |
| 4w55 | LEU118 | -0.75 | -0.09 | -0.84 | 0.08 | -0.77 |
| 4w55 | LEU121 | -0.40 | 0.02 | -0.38 | -0.04 | -0.42 |
