Binding information for 3mrv_ligand_1_4.mol2(FDBF02914)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3mrv_ligand_1_4.mol2 | 3mrv | 1 | -7.01 | Cc1cc(ccc1)O | 8 |
Structure and binding mode of 3mrv_ligand_1_4.mol2(FDBF02914)
Important binding residues for 3mrv_ligand_1_4.mol2(FDBF02914)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3mrv | ARG60 | -2.90 | -2.10 | -5 | 2.08 | -2.92 |
| 3mrv | LEU63 | -0.68 | 0.21 | -0.47 | -0.19 | -0.66 |
| 3mrv | VAL64 | -0.45 | 0.05 | -0.4 | -0.11 | -0.52 |
| 3mrv | TRP67 | -0.96 | 0.10 | -0.86 | 0.28 | -0.58 |
| 3mrv | TRP189 | -0.84 | -0.37 | -1.21 | 0.08 | -1.13 |
| 3mrv | LYS191 | -0.80 | 0.01 | -0.79 | 0.26 | -0.54 |
| 3mrv | THR228 | -0.14 | -0.02 | -0.16 | -0.17 | -0.34 |
| 3mrv | PRO229 | -0.67 | 0.36 | -0.31 | -0.17 | -0.48 |
