Binding information for 4m3e_ligand_1_5.mol2(FDBF01310)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4m3e_ligand_1_5.mol2 | 4m3e | 0.617021 | -5.91 | c1nc(sc1)C | 6 |
Structure and binding mode of 4m3e_ligand_1_5.mol2(FDBF01310)
Important binding residues for 4m3e_ligand_1_5.mol2(FDBF01310)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4m3e | LEU87 | -0.67 | 0.01 | -0.66 | -0.01 | -0.68 |
| 4m3e | MET102 | -0.61 | -0.27 | -0.88 | 0.44 | -0.43 |
| 4m3e | TRP103 | -1.70 | -0.05 | -1.75 | 0.39 | -1.37 |
| 4m3e | GLY106 | -0.63 | -0.92 | -1.55 | 0.42 | -1.13 |
| 4m3e | TYR148 | -1.05 | 0.46 | -0.59 | 0.18 | -0.42 |
| 4m3e | THR149 | -0.84 | 0.01 | -0.83 | -0.07 | -0.89 |
| 4m3e | VAL152 | -0.58 | -0.03 | -0.61 | -0.08 | -0.69 |
