Binding information for 2i80_ligand_1_0.mol2(FDBF00162)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2i80_ligand_1_0.mol2 | 2i80 | 1 | -7.23 | c1(ccccc1)C(F)(F)F | 10 |
Structure and binding mode of 2i80_ligand_1_0.mol2(FDBF00162)
Important binding residues for 2i80_ligand_1_0.mol2(FDBF00162)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2i80 | PHE92 | -0.64 | -0.32 | -0.96 | 0.28 | -0.68 |
| 2i80 | LEU94 | -1.02 | 0.27 | -0.75 | -0.19 | -0.94 |
| 2i80 | VAL117 | -0.64 | -0.29 | -0.93 | 0.37 | -0.56 |
| 2i80 | LEU289 | -0.79 | 0.14 | -0.65 | -0.11 | -0.76 |
| 2i80 | MET310 | -1.95 | -0.47 | -2.42 | 0.35 | -2.07 |
| 2i80 | PHE313 | -1.08 | 0.14 | -0.94 | 0.13 | -0.82 |
