Binding information for 3gp0_ligand_3_0.mol2(FDBF03218)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gp0_ligand_3_0.mol2 | 3gp0 | 0.795699 | -9.46 | [n+]1(cc([nH]c1)C)c1cc(NC(=O)c2ccc(cc2)C)ccc1 | 22 |
Structure and binding mode of 3gp0_ligand_3_0.mol2(FDBF03218)
Important binding residues for 3gp0_ligand_3_0.mol2(FDBF03218)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gp0 | VAL38 | -0.43 | 0.18 | -0.25 | -0.18 | -0.44 |
| 3gp0 | ALA51 | -0.71 | -0.01 | -0.72 | 0.12 | -0.60 |
| 3gp0 | VAL52 | -0.55 | 0.21 | -0.34 | 0.01 | -0.33 |
| 3gp0 | LYS53 | -1.44 | 1.80 | 0.36 | -1.50 | -1.15 |
| 3gp0 | ARG67 | -0.95 | -1.12 | -2.07 | 1.44 | -0.62 |
| 3gp0 | ARG70 | -1.44 | -3.32 | -4.76 | 3.30 | -1.46 |
| 3gp0 | LEU74 | -1.12 | -0.13 | -1.25 | -0.08 | -1.34 |
| 3gp0 | LEU75 | -1.67 | -0.14 | -1.81 | 0.46 | -1.35 |
| 3gp0 | ILE84 | -1.02 | -0.32 | -1.34 | 0.18 | -1.16 |
| 3gp0 | LEU104 | -0.89 | -0.17 | -1.06 | 0.16 | -0.90 |
| 3gp0 | VAL105 | -0.35 | 0.06 | -0.29 | -0.16 | -0.45 |
| 3gp0 | THR106 | -1.42 | -0.56 | -1.98 | 1.10 | -0.88 |
| 3gp0 | LEU167 | -0.98 | -1.87 | -2.85 | 0.25 | -2.60 |
| 3gp0 | ASP168 | -2.33 | 0.63 | -1.7 | 0.09 | -1.61 |
