Binding information for 2f3e_ligand_4_480.mol2(FDBF00039)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2f3e_ligand_4_480.mol2 | 2f3e | 1 | -6.74 | C(=O)N[C@@H](C(C)C)C(=O)NC | 11 |
Structure and binding mode of 2f3e_ligand_4_480.mol2(FDBF00039)
Important binding residues for 2f3e_ligand_4_480.mol2(FDBF00039)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2f3e | GLY34 | -0.21 | -2.53 | -2.74 | 1.80 | -0.94 |
| 2f3e | SER35 | -1.14 | 0.46 | -0.68 | -0.11 | -0.79 |
| 2f3e | VAL69 | -0.50 | 0.42 | -0.08 | -0.39 | -0.48 |
| 2f3e | PRO70 | -1.24 | -3.45 | -4.69 | 2.55 | -2.14 |
| 2f3e | TYR71 | -2.15 | -2.64 | -4.79 | 1.89 | -2.89 |
| 2f3e | THR72 | -0.66 | -0.88 | -1.54 | 0.77 | -0.77 |
| 2f3e | ILE126 | -0.81 | -0.32 | -1.13 | 0.73 | -0.40 |
