Binding information for 1iep_ligand_2_6.mol2(FDBF01419)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1iep_ligand_2_6.mol2 | 1iep | 1 | -7.97 | c1ccnc(n1)Nc1c(cccc1)C | 14 |
Structure and binding mode of 1iep_ligand_2_6.mol2(FDBF01419)
Important binding residues for 1iep_ligand_2_6.mol2(FDBF01419)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1iep | TYR253 | -1.14 | -0.24 | -1.38 | 0.26 | -1.12 |
| 1iep | VAL256 | -1.14 | -0.03 | -1.17 | 0.08 | -1.09 |
| 1iep | ALA269 | -1.29 | -0.21 | -1.5 | 0.36 | -1.14 |
| 1iep | VAL270 | -0.56 | 0.16 | -0.4 | 0.04 | -0.36 |
| 1iep | LYS271 | -1.06 | -1.01 | -2.07 | 1.44 | -0.63 |
| 1iep | VAL299 | -0.76 | -0.14 | -0.9 | -0.06 | -0.96 |
| 1iep | ILE313 | -0.96 | -0.46 | -1.42 | 0.12 | -1.29 |
| 1iep | ILE314 | -0.36 | 0.12 | -0.24 | -0.25 | -0.48 |
| 1iep | THR315 | -1.55 | -2.21 | -3.76 | 0.66 | -3.10 |
| 1iep | LEU370 | -0.63 | -0.02 | -0.65 | -0.06 | -0.71 |
| 1iep | ALA380 | -0.25 | -0.19 | -0.44 | 0.13 | -0.31 |
| 1iep | PHE382 | -1.95 | -0.77 | -2.72 | 0.94 | -1.78 |
