Binding information for 1eld_ligand_3_7.mol2(FDBF04541)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1eld_ligand_3_7.mol2 | 1eld | 0.894737 | -6.18 | C(NC(=O)C(F)(F)F)C | 9 |
Structure and binding mode of 1eld_ligand_3_7.mol2(FDBF04541)
Important binding residues for 1eld_ligand_3_7.mol2(FDBF04541)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1eld | CYS199 | -0.39 | -0.42 | -0.81 | 0.45 | -0.36 |
| 1eld | ASP202 | -0.53 | 1.25 | 0.72 | -1.29 | -0.57 |
| 1eld | THR221 | -0.42 | -0.30 | -0.72 | 0.37 | -0.35 |
| 1eld | PHE223 | -1.19 | 0.57 | -0.62 | 0.29 | -0.33 |
| 1eld | VAL224 | -0.96 | -0.34 | -1.3 | 0.41 | -0.88 |
