Binding information for 3n7h_ligand_2_0.mol2(FDBF05738)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3n7h_ligand_2_0.mol2 | 3n7h | 0.97561 | -7.91 | C(C)NC(=O)c1cc(ccc1)C | 12 |
Structure and binding mode of 3n7h_ligand_2_0.mol2(FDBF05738)
Important binding residues for 3n7h_ligand_2_0.mol2(FDBF05738)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3n7h | LEU73 | -2.06 | -1.41 | -3.47 | 1.21 | -2.26 |
| 3n7h | GLU74 | -0.51 | -0.73 | -1.24 | 0.86 | -0.38 |
| 3n7h | LEU76 | -1.02 | 0.20 | -0.82 | -0.08 | -0.90 |
| 3n7h | HIS77 | -2.00 | -0.59 | -2.59 | 0.45 | -2.14 |
| 3n7h | ALA88 | -1.51 | 0.07 | -1.44 | 0.06 | -1.38 |
| 3n7h | MET89 | -1.07 | 0.12 | -0.95 | -0.10 | -1.05 |
| 3n7h | MET91 | -0.84 | 0.09 | -0.75 | 0.02 | -0.74 |
| 3n7h | LEU96 | -0.43 | -0.01 | -0.44 | -0.01 | -0.45 |
| 3n7h | TRP114 | -1.84 | -1.91 | -3.75 | 2.55 | -1.20 |
| 3n7h | LYS93 | -0.68 | 0.86 | 0.18 | -0.61 | -0.43 |
| 3n7h | LEU96 | -0.52 | 0.12 | -0.4 | -0.13 | -0.52 |
