Binding information for 3gp0_ligand_3_15.mol2(FDBF03218)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gp0_ligand_3_15.mol2 | 3gp0 | 0.795699 | -7.73 | [n+]1(cc([nH]c1)C)c1cc(NC=O)cc(C(F)(F)F)c1 | 19 |
Structure and binding mode of 3gp0_ligand_3_15.mol2(FDBF03218)
Important binding residues for 3gp0_ligand_3_15.mol2(FDBF03218)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gp0 | ARG67 | -0.95 | -0.40 | -1.35 | 0.72 | -0.62 |
| 3gp0 | ARG70 | -1.44 | -2.38 | -3.82 | 2.48 | -1.33 |
| 3gp0 | GLU71 | -1.64 | -13.35 | -14.99 | 14.02 | -0.97 |
| 3gp0 | LEU74 | -1.23 | 0.16 | -1.07 | -0.31 | -1.38 |
| 3gp0 | LEU75 | -1.43 | -0.15 | -1.58 | 0.44 | -1.15 |
| 3gp0 | VAL83 | -0.35 | -0.33 | -0.68 | 0.29 | -0.39 |
| 3gp0 | ILE84 | -0.44 | -0.18 | -0.62 | 0.14 | -0.47 |
| 3gp0 | HIS148 | -0.73 | -0.79 | -1.52 | 1.01 | -0.52 |
| 3gp0 | ILE166 | -0.46 | -0.14 | -0.6 | 0.04 | -0.55 |
| 3gp0 | LEU167 | -0.94 | -1.16 | -2.1 | -0.07 | -2.17 |
| 3gp0 | ASP168 | -2.60 | -1.85 | -4.45 | 2.81 | -1.64 |
