Binding information for 3gp0_ligand_1_2.mol2(FDBF03218)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gp0_ligand_1_2.mol2 | 3gp0 | 0.756757 | -6.86 | [n+]1(cc([nH]c1)C)c1ccccc1 | 12 |
Structure and binding mode of 3gp0_ligand_1_2.mol2(FDBF03218)
Important binding residues for 3gp0_ligand_1_2.mol2(FDBF03218)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gp0 | ARG67 | -0.94 | -1.13 | -2.07 | 1.44 | -0.63 |
| 3gp0 | ARG70 | -1.42 | -3.35 | -4.77 | 3.33 | -1.44 |
| 3gp0 | LEU74 | -1.08 | -0.23 | -1.31 | 0.01 | -1.31 |
| 3gp0 | LEU75 | -0.85 | -0.02 | -0.87 | 0.19 | -0.68 |
| 3gp0 | LEU167 | -0.46 | 0.16 | -0.3 | -0.23 | -0.54 |
