Binding information for 4usi_ligand_1_0.mol2(FDBF00060)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4usi_ligand_1_0.mol2 | 4usi | 1 | -6.06 | CC(=O)C(=O)O | 6 |
Structure and binding mode of 4usi_ligand_1_0.mol2(FDBF00060)
Important binding residues for 4usi_ligand_1_0.mol2(FDBF00060)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4usi | VAL53 | -0.81 | -5.90 | -6.71 | 3.77 | -2.94 |
| 4usi | GLY54 | 0.13 | -6.94 | -6.81 | 4.03 | -2.79 |
| 4usi | GLN56 | -1.40 | 4.42 | 3.02 | -5.37 | -2.35 |
| 4usi | GLY57 | -0.55 | -4.10 | -4.65 | 3.25 | -1.39 |
| 4usi | GLY58 | -0.05 | -3.98 | -4.03 | 2.26 | -1.77 |
| 4usi | VAL74 | -0.31 | -0.23 | -0.54 | 0.21 | -0.33 |
| 4usi | ILE104 | -0.88 | -2.65 | -3.53 | 2.39 | -1.14 |
