Binding information for 5ais_ligand_3_16.mol2(FDBF01637)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ais_ligand_3_16.mol2 | 5ais | 0.716981 | -6.52 | C(=O)(Nc1cccnc1)CC | 11 |
Structure and binding mode of 5ais_ligand_3_16.mol2(FDBF01637)
Important binding residues for 5ais_ligand_3_16.mol2(FDBF01637)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5ais | PHE9 | -0.45 | -0.73 | -1.18 | 0.83 | -0.35 |
| 5ais | MET11 | -1.15 | -0.95 | -2.1 | 1.08 | -1.01 |
| 5ais | GLY13 | -0.81 | -0.22 | -1.03 | 0.07 | -0.96 |
| 5ais | ARG14 | -1.04 | 3.16 | 2.12 | -2.62 | -0.51 |
| 5ais | TRP104 | -3.69 | 1.65 | -2.04 | -0.31 | -2.35 |
| 5ais | LEU199 | -1.26 | 2.39 | 1.13 | -1.61 | -0.48 |
