Binding information for 3bx5_ligand_1_0.mol2(FDBF07593)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bx5_ligand_1_0.mol2 | 3bx5 | 1 | -7.65 | C(=O)(NC)c1ccc(cc1)C | 11 |
Structure and binding mode of 3bx5_ligand_1_0.mol2(FDBF07593)
Important binding residues for 3bx5_ligand_1_0.mol2(FDBF07593)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bx5 | VAL38 | -0.49 | 0.11 | -0.38 | -0.11 | -0.49 |
| 3bx5 | ALA51 | -0.61 | -0.08 | -0.69 | 0.23 | -0.47 |
| 3bx5 | GLU71 | -0.43 | -8.18 | -8.61 | 7.51 | -1.09 |
| 3bx5 | LEU75 | -1.10 | 0.05 | -1.05 | 0.17 | -0.88 |
| 3bx5 | ILE84 | -0.85 | -0.35 | -1.2 | 0.16 | -1.03 |
| 3bx5 | LEU104 | -0.89 | -0.18 | -1.07 | 0.24 | -0.83 |
| 3bx5 | VAL105 | -0.36 | 0.06 | -0.3 | -0.18 | -0.48 |
| 3bx5 | THR106 | -1.42 | -0.87 | -2.29 | 1.84 | -0.45 |
| 3bx5 | LEU167 | -1.11 | -1.97 | -3.08 | 0.42 | -2.66 |
| 3bx5 | PHE169 | -1.02 | -0.59 | -1.61 | 0.86 | -0.75 |
| 3bx5 | LEU171 | -0.52 | -0.02 | -0.54 | 0.10 | -0.44 |
