Binding information for 4mga_ligand_2_0.mol2(FDBF00081)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mga_ligand_2_0.mol2 | 4mga | 1 | -6.98 | C(C(C)(C)C)C(C)C | 8 |
Structure and binding mode of 4mga_ligand_2_0.mol2(FDBF00081)
Important binding residues for 4mga_ligand_2_0.mol2(FDBF00081)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mga | LEU346 | -0.94 | 0.02 | -0.92 | 0.05 | -0.87 |
| 4mga | THR347 | -0.67 | 0.01 | -0.66 | 0.09 | -0.57 |
| 4mga | LEU384 | -0.39 | 0.00 | -0.39 | 0.00 | -0.38 |
| 4mga | LEU387 | -0.54 | -0.00 | -0.54 | -0.02 | -0.57 |
| 4mga | MET388 | -0.69 | -0.00 | -0.69 | 0.07 | -0.63 |
| 4mga | MET421 | -0.53 | 0.03 | -0.5 | 0.19 | -0.31 |
| 4mga | LEU525 | -0.57 | -0.00 | -0.57 | -0.07 | -0.64 |
