Binding information for 2w12_ligand_4_175.mol2(FDBF01784)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2w12_ligand_4_175.mol2 | 2w12 | 1 | -6.66 | [C@@H](CC(C)C)(C)C(=O)N | 9 |
Structure and binding mode of 2w12_ligand_4_175.mol2(FDBF01784)
Important binding residues for 2w12_ligand_4_175.mol2(FDBF01784)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2w12 | THR107 | -0.79 | -2.52 | -3.31 | 0.89 | -2.42 |
| 2w12 | ILE108 | -0.82 | -3.38 | -4.2 | 1.33 | -2.87 |
| 2w12 | GLY109 | -0.80 | -0.12 | -0.92 | 0.46 | -0.46 |
| 2w12 | THR139 | -0.67 | -0.28 | -0.95 | 0.36 | -0.60 |
| 2w12 | HIS142 | -1.53 | -0.13 | -1.66 | 0.08 | -1.57 |
| 2w12 | VAL169 | -0.82 | 0.17 | -0.65 | 0.16 | -0.49 |
| 2w12 | LEU170 | -1.17 | -0.09 | -1.26 | 0.18 | -1.07 |
