Binding information for 2i80_ligand_1_3.mol2(FDBF07470)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2i80_ligand_1_3.mol2 | 2i80 | 0.857143 | -6.08 | C(C)(C)CCl | 5 |
Structure and binding mode of 2i80_ligand_1_3.mol2(FDBF07470)
Important binding residues for 2i80_ligand_1_3.mol2(FDBF07470)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2i80 | VAL19 | -0.68 | 0.00 | -0.68 | -0.16 | -0.84 |
| 2i80 | SER20 | -0.64 | -0.17 | -0.81 | 0.15 | -0.65 |
| 2i80 | THR23 | -0.59 | -0.12 | -0.71 | 0.33 | -0.39 |
| 2i80 | LEU94 | -0.73 | -0.28 | -1.01 | 0.16 | -0.85 |
| 2i80 | LEU95 | -0.61 | -0.45 | -1.06 | -0.15 | -1.21 |
