Binding information for 1jld_ligand_3_624.mol2(FDBF00033)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jld_ligand_3_624.mol2 | 1jld | 1 | -6.46 | [C@@H](C(=O)N)(C)C(C)(C)C | 9 |
Structure and binding mode of 1jld_ligand_3_624.mol2(FDBF00033)
Important binding residues for 1jld_ligand_3_624.mol2(FDBF00033)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1jld | GLY27 | 0.12 | -3.04 | -2.92 | 2.27 | -0.65 |
| 1jld | ALA28 | -0.53 | -0.11 | -0.64 | 0.20 | -0.43 |
| 1jld | GLY49 | -0.73 | -1.58 | -2.31 | 1.42 | -0.89 |
| 1jld | ILE50 | -1.15 | -0.46 | -1.61 | 0.51 | -1.11 |
| 1jld | LEU23 | -0.69 | 1.05 | 0.36 | -0.70 | -0.33 |
| 1jld | ILE50 | -0.31 | -0.13 | -0.44 | -0.00 | -0.44 |
| 1jld | PRO81 | -0.49 | -0.09 | -0.58 | 0.11 | -0.47 |
| 1jld | ILE82 | -0.46 | 0.11 | -0.35 | 0.01 | -0.34 |
