Binding information for 1jld_ligand_1_0.mol2(FDBF02775)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jld_ligand_1_0.mol2 | 1jld | 1 | -6.42 | n1c(ccc2c1cccc2)C(=O)N | 13 |
Structure and binding mode of 1jld_ligand_1_0.mol2(FDBF02775)
Important binding residues for 1jld_ligand_1_0.mol2(FDBF02775)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1jld | PRO81 | -1.02 | -0.09 | -1.11 | -0.03 | -1.14 |
| 1jld | ILE82 | -0.86 | -0.03 | -0.89 | -0.04 | -0.93 |
| 1jld | ALA28 | -0.52 | -1.35 | -1.87 | 0.65 | -1.22 |
| 1jld | ASP29 | -1.09 | 0.38 | -0.71 | -0.49 | -1.20 |
| 1jld | GLY49 | -0.88 | -0.41 | -1.29 | 0.73 | -0.56 |
| 1jld | PHE53 | -0.67 | -0.58 | -1.25 | 0.71 | -0.54 |
