Binding information for 1ele_ligand_3_52.mol2(FDBF01734)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ele_ligand_3_52.mol2 | 1ele | 0.754386 | -6.82 | C(=O)N[C@H](C(=O)Nc1ccccc1)C | 14 |
Structure and binding mode of 1ele_ligand_3_52.mol2(FDBF01734)
Important binding residues for 1ele_ligand_3_52.mol2(FDBF01734)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ele | VAL103 | -0.53 | -0.23 | -0.76 | -0.02 | -0.79 |
| 1ele | PHE223 | -1.42 | -1.41 | -2.83 | 0.41 | -2.43 |
| 1ele | VAL224 | -0.25 | -3.83 | -4.08 | 1.50 | -2.59 |
| 1ele | SER225 | -1.04 | -0.89 | -1.93 | 1.48 | -0.45 |
| 1ele | ARG226 | -2.97 | -3.16 | -6.13 | 4.24 | -1.89 |
