Binding information for 2w12_ligand_5_196.mol2(FDBF00187)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2w12_ligand_5_196.mol2 | 2w12 | 1 | -6.78 | [C@@H](CC(C)C)(C)C(=O)NC | 10 |
Structure and binding mode of 2w12_ligand_5_196.mol2(FDBF00187)
Important binding residues for 2w12_ligand_5_196.mol2(FDBF00187)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2w12 | THR107 | -0.99 | -2.59 | -3.58 | 0.87 | -2.71 |
| 2w12 | ILE108 | -1.04 | -3.49 | -4.53 | 1.31 | -3.21 |
| 2w12 | GLY109 | -0.81 | -0.11 | -0.92 | 0.45 | -0.47 |
| 2w12 | THR139 | -0.68 | -0.28 | -0.96 | 0.36 | -0.60 |
| 2w12 | HIS142 | -1.54 | -0.12 | -1.66 | 0.08 | -1.57 |
| 2w12 | VAL169 | -0.95 | 0.15 | -0.8 | 0.15 | -0.65 |
| 2w12 | LEU170 | -1.26 | -0.12 | -1.38 | 0.24 | -1.14 |
