Binding information for 2fle_ligand_2_168.mol2(FDBF01130)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2fle_ligand_2_168.mol2 | 2fle | 1 | -5.40 | CNC(=O)N(C)C | 7 |
Structure and binding mode of 2fle_ligand_2_168.mol2(FDBF01130)
Important binding residues for 2fle_ligand_2_168.mol2(FDBF01130)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2fle | ALA28 | -0.78 | -2.25 | -3.03 | 0.75 | -2.27 |
| 2fle | ASP29 | -0.94 | -0.41 | -1.35 | 0.31 | -1.05 |
| 2fle | ILE47 | -0.28 | 0.28 | 0 | -0.31 | -0.31 |
| 2fle | GLY48 | -0.61 | -2.05 | -2.66 | 2.19 | -0.47 |
| 2fle | GLY49 | -0.48 | -0.26 | -0.74 | 0.34 | -0.39 |
