Binding information for 2q80_ligand_3_0.mol2(FDBF00131)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q80_ligand_3_0.mol2 | 2q80 | 1 | -7.13 | C(C(C)C)CC=C(C)C | 9 |
Structure and binding mode of 2q80_ligand_3_0.mol2(FDBF00131)
Important binding residues for 2q80_ligand_3_0.mol2(FDBF00131)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q80 | ARG28 | -1.15 | -0.08 | -1.23 | 0.55 | -0.68 |
| 2q80 | LEU31 | -1.34 | -0.15 | -1.49 | 0.24 | -1.25 |
| 2q80 | PHE35 | -0.62 | -0.01 | -0.63 | 0.11 | -0.52 |
| 2q80 | THR53 | -0.77 | 0.04 | -0.73 | 0.06 | -0.67 |
| 2q80 | HIS57 | -1.07 | 0.00 | -1.07 | 0.62 | -0.46 |
| 2q80 | LEU155 | -0.90 | 0.06 | -0.84 | 0.25 | -0.58 |
| 2q80 | PHE156 | -2.10 | -0.01 | -2.11 | 0.46 | -1.64 |
| 2q80 | ALA159 | -0.13 | -0.08 | -0.21 | -0.15 | -0.36 |
