Binding information for 3exo_ligand_1_0.mol2(FDBF00641)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3exo_ligand_1_0.mol2 | 3exo | 1 | -6.67 | Nc1ccc(cc1)C | 8 |
Structure and binding mode of 3exo_ligand_1_0.mol2(FDBF00641)
Important binding residues for 3exo_ligand_1_0.mol2(FDBF00641)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3exo | LEU30 | -0.66 | -0.16 | -0.82 | 0.29 | -0.54 |
| 3exo | TYR71 | -0.82 | -0.23 | -1.05 | 0.59 | -0.46 |
| 3exo | ILE110 | -0.59 | -0.01 | -0.6 | -0.04 | -0.64 |
| 3exo | TRP115 | -0.88 | -0.03 | -0.91 | 0.56 | -0.35 |
| 3exo | ILE118 | -0.52 | -0.04 | -0.56 | 0.01 | -0.55 |
