Binding information for 2i80_ligand_1_1.mol2(FDBF01315)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2i80_ligand_1_1.mol2 | 2i80 | 1 | -7.09 | N(C=O)c1ccccc1 | 9 |
Structure and binding mode of 2i80_ligand_1_1.mol2(FDBF01315)
Important binding residues for 2i80_ligand_1_1.mol2(FDBF01315)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2i80 | THR23 | -0.34 | -0.49 | -0.83 | 0.38 | -0.45 |
| 2i80 | PHE92 | -0.27 | 0.01 | -0.26 | -0.08 | -0.34 |
| 2i80 | LEU94 | -1.50 | -1.31 | -2.81 | -0.15 | -2.95 |
| 2i80 | LEU289 | -0.41 | 0.07 | -0.34 | -0.09 | -0.44 |
| 2i80 | MET310 | -2.52 | -0.96 | -3.48 | 0.79 | -2.69 |
| 2i80 | PRO311 | -0.35 | -3.46 | -3.81 | 2.68 | -1.13 |
| 2i80 | PHE313 | -1.19 | 0.27 | -0.92 | 0.01 | -0.90 |
