Binding information for 1eve_ligand.mol2(FDBF04486)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1eve_ligand.mol2 | 1eve | 0.50365 | -9.46 | c1(c(cc2c(c1)C(=O)[C@@H](C2)C[C@H]1CC[N@@H+](CC1)Cc1ccccc1)OC)OC | 29 |
Structure and binding mode of 1eve_ligand.mol2(FDBF04486)
Important binding residues for 1eve_ligand.mol2(FDBF04486)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1eve | TRP84 | -3.15 | -0.18 | -3.33 | 1.45 | -1.87 |
| 1eve | GLY118 | -0.62 | 0.81 | 0.19 | -0.85 | -0.67 |
| 1eve | TRP279 | -3.31 | 0.56 | -2.75 | 0.99 | -1.77 |
| 1eve | LEU282 | -0.40 | -9.14 | -9.54 | 9.10 | -0.44 |
| 1eve | ILE287 | -0.38 | 0.30 | -0.08 | -0.30 | -0.37 |
| 1eve | PHE288 | -0.58 | -0.13 | -0.71 | 0.18 | -0.53 |
| 1eve | PHE290 | -0.78 | 0.15 | -0.63 | 0.15 | -0.48 |
| 1eve | PHE330 | -3.34 | -1.53 | -4.87 | 1.84 | -3.03 |
| 1eve | PHE331 | -1.53 | -1.36 | -2.89 | 1.52 | -1.38 |
| 1eve | TYR334 | -2.72 | -0.19 | -2.91 | 0.97 | -1.93 |
| 1eve | HIS440 | -1.29 | -0.40 | -1.69 | 1.22 | -0.47 |
| 1eve | GLY441 | -0.39 | 0.09 | -0.3 | -0.07 | -0.37 |
