Binding information for 1hps_ligand_2_90.mol2(FDBF07594)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1hps_ligand_2_90.mol2 | 1hps | 1 | -6.09 | N(C(=O)O)CC(C)C | 8 |
Structure and binding mode of 1hps_ligand_2_90.mol2(FDBF07594)
Important binding residues for 1hps_ligand_2_90.mol2(FDBF07594)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1hps | ALA28 | -0.78 | -5.47 | -6.25 | 2.40 | -3.85 |
| 1hps | ASP29 | -0.28 | 33.24 | 32.96 | -33.78 | -0.81 |
| 1hps | ILE47 | -0.97 | -1.86 | -2.83 | 1.59 | -1.24 |
| 1hps | ILE84 | -0.41 | -0.53 | -0.94 | 0.46 | -0.48 |
| 1hps | ARG87 | -0.07 | -23.60 | -23.67 | 23.22 | -0.44 |
| 1hps | ARG8 | -0.46 | -23.51 | -23.97 | 21.54 | -2.43 |
| 1hps | ILE50 | -0.62 | -0.23 | -0.85 | 0.16 | -0.69 |
