Binding information for 3n7h_ligand.mol2(FDBF05738)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3n7h_ligand.mol2 | 3n7h | 0.97561 | -8.40 | c1(cc(ccc1)C)C(=O)N(CC)CC | 15 |
Structure and binding mode of 3n7h_ligand.mol2(FDBF05738)
Important binding residues for 3n7h_ligand.mol2(FDBF05738)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3n7h | LEU73 | -2.25 | -1.49 | -3.74 | 1.28 | -2.46 |
| 3n7h | GLU74 | -0.55 | -0.89 | -1.44 | 1.08 | -0.37 |
| 3n7h | LEU76 | -1.04 | 0.21 | -0.83 | -0.14 | -0.96 |
| 3n7h | HIS77 | -1.93 | -0.61 | -2.54 | 0.49 | -2.06 |
| 3n7h | ALA88 | -1.59 | 0.23 | -1.36 | 0.04 | -1.32 |
| 3n7h | MET89 | -1.87 | 0.14 | -1.73 | 0.21 | -1.52 |
| 3n7h | MET91 | -0.88 | 0.06 | -0.82 | -0.05 | -0.87 |
| 3n7h | LYS93 | -0.73 | -0.36 | -1.09 | 0.50 | -0.59 |
| 3n7h | LEU96 | -0.80 | -0.00 | -0.8 | -0.01 | -0.81 |
| 3n7h | TRP114 | -1.86 | -2.18 | -4.04 | 2.87 | -1.17 |
| 3n7h | LYS93 | -0.88 | 0.96 | 0.08 | -0.72 | -0.63 |
| 3n7h | LEU96 | -0.92 | 0.14 | -0.78 | -0.14 | -0.92 |
