Binding information for 5bve_ligand_2_5.mol2(FDBF07466)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5bve_ligand_2_5.mol2 | 5bve | 0.810811 | -6.58 | C(c1cc(ccc1)Cl)CO | 10 |
Structure and binding mode of 5bve_ligand_2_5.mol2(FDBF07466)
Important binding residues for 5bve_ligand_2_5.mol2(FDBF07466)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5bve | GLU31 | -0.99 | 0.12 | -0.87 | 0.27 | -0.60 |
| 5bve | GLY32 | -1.24 | -0.15 | -1.39 | 0.49 | -0.90 |
| 5bve | ALA33 | -0.58 | -0.05 | -0.63 | 0.12 | -0.51 |
| 5bve | TYR34 | -1.38 | -0.13 | -1.51 | 0.85 | -0.66 |
| 5bve | MET36 | -0.68 | -0.05 | -0.73 | 0.15 | -0.58 |
| 5bve | VAL37 | -0.36 | -0.12 | -0.48 | -0.04 | -0.52 |
| 5bve | LYS52 | -1.81 | -0.10 | -1.91 | 1.40 | -0.50 |
| 5bve | LYS53 | -0.46 | -0.24 | -0.7 | 0.17 | -0.53 |
| 5bve | ILE54 | -0.75 | -0.11 | -0.86 | 0.08 | -0.78 |
| 5bve | ASP165 | 1.74 | -11.41 | -9.67 | 9.24 | -0.43 |
