Binding information for 830c_ligand_1_0.mol2(FDBF01437)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 830c_ligand_1_0.mol2 | 830c | 1 | -6.83 | c1cc(ccc1Cl)O | 8 |
Structure and binding mode of 830c_ligand_1_0.mol2(FDBF01437)
Important binding residues for 830c_ligand_1_0.mol2(FDBF01437)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 830c | LEU218 | -1.05 | 0.05 | -1 | 0.39 | -0.61 |
| 830c | VAL219 | -1.04 | 0.21 | -0.83 | 0.18 | -0.65 |
| 830c | HIS222 | -1.51 | 0.44 | -1.07 | 0.42 | -0.66 |
| 830c | LEU239 | -1.47 | -0.03 | -1.5 | 0.97 | -0.53 |
| 830c | TYR244 | -1.54 | -0.36 | -1.9 | 0.33 | -1.57 |
| 830c | THR245 | -1.18 | -0.63 | -1.81 | 1.04 | -0.77 |
