Binding information for 2fle_ligand_3_423.mol2(FDBF04049)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2fle_ligand_3_423.mol2 | 2fle | 1 | -6.25 | C(C)(C)CNC(=O)N(C)C | 10 |
Structure and binding mode of 2fle_ligand_3_423.mol2(FDBF04049)
Important binding residues for 2fle_ligand_3_423.mol2(FDBF04049)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2fle | ALA28 | -1.14 | -1.94 | -3.08 | 0.70 | -2.38 |
| 2fle | ASP29 | -1.29 | 0.06 | -1.23 | -0.21 | -1.45 |
| 2fle | VAL32 | -0.35 | 0.04 | -0.31 | -0.10 | -0.41 |
| 2fle | ILE47 | -0.89 | 0.23 | -0.66 | -0.29 | -0.95 |
| 2fle | GLY49 | -0.44 | -0.26 | -0.7 | 0.38 | -0.31 |
| 2fle | ILE84 | -0.54 | -0.00 | -0.54 | -0.03 | -0.57 |
| 2fle | ILE50 | -0.75 | -0.01 | -0.76 | -0.03 | -0.79 |
