Binding information for 5avi_ligand_1_2.mol2(FDBF04103)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5avi_ligand_1_2.mol2 | 5avi | 1 | -7.22 | c1ccccc1N(C(=O)C)C | 11 |
Structure and binding mode of 5avi_ligand_1_2.mol2(FDBF04103)
Important binding residues for 5avi_ligand_1_2.mol2(FDBF04103)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5avi | LEU260 | -1.98 | -0.12 | -2.1 | 0.26 | -1.84 |
| 5avi | ALA261 | -1.07 | 0.11 | -0.96 | -0.03 | -1.00 |
| 5avi | SER264 | -0.85 | -0.43 | -1.28 | 0.43 | -0.85 |
| 5avi | MET298 | -1.20 | -0.22 | -1.42 | 0.17 | -1.25 |
| 5avi | GLU301 | -0.84 | 1.92 | 1.08 | -1.85 | -0.77 |
| 5avi | THR302 | -0.87 | 0.15 | -0.72 | 0.16 | -0.56 |
| 5avi | ARG305 | -1.10 | -4.20 | -5.3 | 4.38 | -0.93 |
| 5avi | PHE315 | -2.36 | -0.72 | -3.08 | 1.21 | -1.86 |
