Binding information for 3n7h_ligand_2_1.mol2(FDBF05741)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3n7h_ligand_2_1.mol2 | 3n7h | 0.97561 | -7.90 | C(C)NC(=O)c1cc(ccc1)C | 12 |
Structure and binding mode of 3n7h_ligand_2_1.mol2(FDBF05741)
Important binding residues for 3n7h_ligand_2_1.mol2(FDBF05741)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3n7h | LEU73 | -1.85 | -1.41 | -3.26 | 1.22 | -2.04 |
| 3n7h | LEU76 | -1.00 | 0.20 | -0.8 | -0.13 | -0.93 |
| 3n7h | HIS77 | -1.15 | -0.45 | -1.6 | 0.48 | -1.12 |
| 3n7h | ALA88 | -1.48 | 0.06 | -1.42 | 0.05 | -1.37 |
| 3n7h | MET89 | -1.52 | 0.22 | -1.3 | 0.17 | -1.12 |
| 3n7h | MET91 | -0.87 | 0.09 | -0.78 | 0.00 | -0.77 |
| 3n7h | LYS93 | -0.69 | -0.30 | -0.99 | 0.50 | -0.49 |
| 3n7h | LEU96 | -0.79 | -0.01 | -0.8 | -0.00 | -0.80 |
| 3n7h | TRP114 | -1.84 | -1.95 | -3.79 | 2.60 | -1.18 |
| 3n7h | LEU96 | -0.62 | 0.14 | -0.48 | -0.14 | -0.62 |
