Binding information for 1ove_ligand_frag_1.mol2(FDBF07529)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ove_ligand_frag_1.mol2 | 1ove | 0.546763 | -6.99 | N1C(=O)CCc2c1cccc2 | 11 |
Structure and binding mode of 1ove_ligand_frag_1.mol2(FDBF07529)
Important binding residues for 1ove_ligand_frag_1.mol2(FDBF07529)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ove | VAL38 | -0.63 | -0.08 | -0.71 | -0.10 | -0.82 |
| 1ove | THR106 | -0.45 | 0.13 | -0.32 | -0.12 | -0.43 |
| 1ove | LEU108 | -0.92 | -1.49 | -2.41 | 0.93 | -1.48 |
| 1ove | MET109 | -0.24 | -3.80 | -4.04 | 2.03 | -2.01 |
| 1ove | GLY110 | -0.32 | -2.21 | -2.53 | 1.35 | -1.18 |
| 1ove | ALA157 | -0.53 | -0.24 | -0.77 | 0.22 | -0.55 |
| 1ove | LEU167 | -1.25 | 0.04 | -1.21 | -0.24 | -1.45 |
