Binding information for 2fle_ligand_3_965.mol2(FDBF04049)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2fle_ligand_3_965.mol2 | 2fle | 1 | -6.24 | C(NC(=O)N(C)C)C(C)C | 10 |
Structure and binding mode of 2fle_ligand_3_965.mol2(FDBF04049)
Important binding residues for 2fle_ligand_3_965.mol2(FDBF04049)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2fle | ILE50 | -1.10 | 0.21 | -0.89 | -0.26 | -1.15 |
| 2fle | ALA28 | -1.08 | -2.19 | -3.27 | 0.68 | -2.59 |
| 2fle | ASP29 | -1.06 | -0.41 | -1.47 | 0.34 | -1.13 |
| 2fle | VAL32 | -0.31 | 0.05 | -0.26 | -0.11 | -0.37 |
| 2fle | ILE47 | -0.66 | 0.26 | -0.4 | -0.34 | -0.75 |
| 2fle | GLY49 | -0.59 | -0.24 | -0.83 | 0.39 | -0.43 |
| 2fle | ILE84 | -0.55 | -0.00 | -0.55 | -0.04 | -0.60 |
