Binding information for 5ais_ligand_4_10.mol2(FDBF01637)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ais_ligand_4_10.mol2 | 5ais | 0.655172 | -6.60 | C(=O)(Nc1cccnc1)CCC | 12 |
Structure and binding mode of 5ais_ligand_4_10.mol2(FDBF01637)
Important binding residues for 5ais_ligand_4_10.mol2(FDBF01637)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5ais | PHE9 | -0.62 | -0.75 | -1.37 | 0.92 | -0.45 |
| 5ais | MET11 | -1.23 | -0.94 | -2.17 | 1.10 | -1.07 |
| 5ais | GLY13 | -0.81 | -0.22 | -1.03 | 0.08 | -0.95 |
| 5ais | ARG14 | -1.05 | 3.12 | 2.07 | -2.57 | -0.50 |
| 5ais | TRP104 | -3.76 | 1.64 | -2.12 | -0.23 | -2.36 |
| 5ais | ALA105 | -0.34 | 0.06 | -0.28 | -0.08 | -0.36 |
| 5ais | LEU199 | -1.28 | 2.41 | 1.13 | -1.62 | -0.49 |
