Binding information for 3gp0_ligand_2_6.mol2(FDBF03217)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gp0_ligand_2_6.mol2 | 3gp0 | 0.756757 | -7.33 | [n+]1(cc([nH]c1)C)c1cc(NC=O)ccc1 | 15 |
Structure and binding mode of 3gp0_ligand_2_6.mol2(FDBF03217)
Important binding residues for 3gp0_ligand_2_6.mol2(FDBF03217)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gp0 | ARG67 | -0.94 | -0.91 | -1.85 | 1.23 | -0.62 |
| 3gp0 | ARG70 | -1.43 | -3.02 | -4.45 | 3.00 | -1.45 |
| 3gp0 | GLU71 | -1.61 | -11.05 | -12.66 | 11.92 | -0.74 |
| 3gp0 | LEU74 | -1.11 | -0.12 | -1.23 | -0.11 | -1.34 |
| 3gp0 | LEU75 | -1.25 | -0.37 | -1.62 | 0.59 | -1.04 |
| 3gp0 | ILE84 | -0.28 | -0.34 | -0.62 | 0.25 | -0.37 |
| 3gp0 | LEU167 | -0.58 | -1.76 | -2.34 | 0.27 | -2.06 |
| 3gp0 | ASP168 | -2.22 | -0.52 | -2.74 | 1.31 | -1.44 |
