Binding information for 5ais_ligand_2_12.mol2(FDBF01637)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ais_ligand_2_12.mol2 | 5ais | 0.787234 | -6.44 | C(=O)(Nc1cccnc1)C | 10 |
Structure and binding mode of 5ais_ligand_2_12.mol2(FDBF01637)
Important binding residues for 5ais_ligand_2_12.mol2(FDBF01637)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5ais | MET11 | -1.25 | -0.91 | -2.16 | 1.04 | -1.12 |
| 5ais | GLY13 | -0.80 | -0.23 | -1.03 | 0.05 | -0.98 |
| 5ais | ARG14 | -1.03 | 3.13 | 2.1 | -2.64 | -0.53 |
| 5ais | TRP104 | -3.42 | 1.67 | -1.75 | -0.44 | -2.19 |
| 5ais | LEU199 | -1.24 | 2.40 | 1.16 | -1.62 | -0.45 |
