Binding information for 2f3e_ligand_2_51.mol2(FDBF00034)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2f3e_ligand_2_51.mol2 | 2f3e | 1 | -6.23 | C(=O)NCC(C)C | 7 |
Structure and binding mode of 2f3e_ligand_2_51.mol2(FDBF00034)
Important binding residues for 2f3e_ligand_2_51.mol2(FDBF00034)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2f3e | GLY34 | -0.15 | -2.59 | -2.74 | 2.24 | -0.50 |
| 2f3e | SER35 | -1.07 | 0.22 | -0.85 | -0.01 | -0.86 |
| 2f3e | VAL69 | -0.42 | 0.11 | -0.31 | -0.28 | -0.58 |
| 2f3e | TYR71 | -1.67 | -2.20 | -3.87 | 1.34 | -2.53 |
| 2f3e | THR72 | -0.47 | -0.90 | -1.37 | 0.75 | -0.62 |
