Binding information for 3n7h_ligand_1_0.mol2(FDBF04331)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3n7h_ligand_1_0.mol2 | 3n7h | 1 | -7.39 | c1(cc(ccc1)C)C(=O)N | 10 |
Structure and binding mode of 3n7h_ligand_1_0.mol2(FDBF04331)
Important binding residues for 3n7h_ligand_1_0.mol2(FDBF04331)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3n7h | LEU73 | -1.66 | -1.40 | -3.06 | 1.22 | -1.84 |
| 3n7h | LEU76 | -0.99 | 0.20 | -0.79 | -0.09 | -0.88 |
| 3n7h | HIS77 | -1.06 | -0.44 | -1.5 | 0.42 | -1.08 |
| 3n7h | ALA88 | -1.40 | -0.00 | -1.4 | 0.06 | -1.34 |
| 3n7h | MET89 | -0.70 | 0.18 | -0.52 | -0.11 | -0.63 |
| 3n7h | MET91 | -0.83 | 0.11 | -0.72 | 0.03 | -0.69 |
| 3n7h | LEU96 | -0.39 | -0.01 | -0.4 | -0.01 | -0.41 |
| 3n7h | TRP114 | -1.82 | -1.80 | -3.62 | 2.38 | -1.23 |
