Binding information for 4n9d_ligand_1_5.mol2(FDBF01637)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4n9d_ligand_1_5.mol2 | 4n9d | 0.652174 | -6.52 | C(=O)Nc1cccnc1 | 9 |
Structure and binding mode of 4n9d_ligand_1_5.mol2(FDBF01637)
Important binding residues for 4n9d_ligand_1_5.mol2(FDBF01637)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4n9d | PHE193 | -3.32 | -0.04 | -3.36 | 0.66 | -2.69 |
| 4n9d | ALA244 | -0.42 | -0.27 | -0.69 | 0.21 | -0.49 |
| 4n9d | ARG311 | -1.25 | -4.08 | -5.33 | 3.97 | -1.36 |
| 4n9d | TYR18 | -3.07 | 1.09 | -1.98 | -0.08 | -2.05 |
