Binding information for 2i80_ligand_2_3.mol2(FDBF01732)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2i80_ligand_2_3.mol2 | 2i80 | 0.795455 | -8.02 | C(C)(C)C(=O)Nc1ccccc1 | 12 |
Structure and binding mode of 2i80_ligand_2_3.mol2(FDBF01732)
Important binding residues for 2i80_ligand_2_3.mol2(FDBF01732)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2i80 | VAL19 | -0.60 | 0.09 | -0.51 | -0.14 | -0.66 |
| 2i80 | SER20 | -0.66 | -0.31 | -0.97 | 0.30 | -0.68 |
| 2i80 | THR23 | -0.87 | -0.46 | -1.33 | 0.57 | -0.76 |
| 2i80 | PHE92 | -0.28 | -0.03 | -0.31 | -0.04 | -0.35 |
| 2i80 | LEU94 | -1.94 | -1.58 | -3.52 | 0.03 | -3.48 |
| 2i80 | LEU289 | -0.42 | 0.07 | -0.35 | -0.08 | -0.43 |
| 2i80 | MET310 | -2.89 | -1.04 | -3.93 | 1.25 | -2.68 |
| 2i80 | PRO311 | -0.79 | -3.18 | -3.97 | 2.53 | -1.43 |
| 2i80 | PHE313 | -1.44 | 0.31 | -1.13 | 0.11 | -1.02 |
