Binding information for 3el4_ligand_1_0.mol2(FDBF02775)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3el4_ligand_1_0.mol2 | 3el4 | 1 | -6.34 | C(=O)(N)c1nc2c(cc1)cccc2 | 13 |
Structure and binding mode of 3el4_ligand_1_0.mol2(FDBF02775)
Important binding residues for 3el4_ligand_1_0.mol2(FDBF02775)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3el4 | ALA28 | -0.49 | -1.46 | -1.95 | 0.70 | -1.25 |
| 3el4 | ASP29 | -1.09 | -0.18 | -1.27 | 0.29 | -0.98 |
| 3el4 | GLY49 | -0.77 | -0.45 | -1.22 | 0.56 | -0.66 |
| 3el4 | PHE53 | -0.42 | -0.05 | -0.47 | 0.06 | -0.40 |
| 3el4 | PRO81 | -1.06 | -0.18 | -1.24 | 0.07 | -1.17 |
