Binding information for 1ele_ligand_1_0.mol2(FDBF00844)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ele_ligand_1_0.mol2 | 1ele | 1 | -5.81 | C(F)(F)(F)C(=O)N | 7 |
Structure and binding mode of 1ele_ligand_1_0.mol2(FDBF00844)
Important binding residues for 1ele_ligand_1_0.mol2(FDBF00844)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ele | CYS199 | -0.58 | -0.06 | -0.64 | 0.29 | -0.35 |
| 1ele | GLN200 | -1.25 | 0.54 | -0.71 | 0.18 | -0.53 |
| 1ele | SER222 | -0.62 | -2.74 | -3.36 | 2.20 | -1.17 |
