Binding information for 1wbs_ligand_3_16.mol2(FDBF01240)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1wbs_ligand_3_16.mol2 | 1wbs | 0.820513 | -7.89 | C(=O)N[C@@H]1CC[C@H]2[NH2+]C[C@@H](CC)[C@@H]2C1 | 14 |
Structure and binding mode of 1wbs_ligand_3_16.mol2(FDBF01240)
Important binding residues for 1wbs_ligand_3_16.mol2(FDBF01240)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1wbs | VAL38 | -0.87 | 0.18 | -0.69 | -0.21 | -0.89 |
| 1wbs | ALA51 | -0.90 | -1.13 | -2.03 | 0.68 | -1.35 |
| 1wbs | VAL52 | -0.56 | 0.07 | -0.49 | -0.06 | -0.54 |
| 1wbs | LYS53 | -2.90 | -0.65 | -3.55 | 0.67 | -2.88 |
| 1wbs | LEU75 | -0.51 | -0.18 | -0.69 | 0.34 | -0.34 |
| 1wbs | ILE84 | -1.42 | -0.55 | -1.97 | 0.35 | -1.61 |
| 1wbs | LEU104 | -1.47 | -0.89 | -2.36 | 0.49 | -1.88 |
| 1wbs | VAL105 | -0.51 | 0.35 | -0.16 | -0.28 | -0.45 |
| 1wbs | THR106 | -1.24 | -0.12 | -1.36 | 0.02 | -1.33 |
| 1wbs | LEU167 | -0.93 | -1.79 | -2.72 | 0.66 | -2.06 |
| 1wbs | ASP168 | -1.12 | -1.67 | -2.79 | 1.21 | -1.58 |
| 1wbs | PHE169 | -1.48 | 0.05 | -1.43 | 0.59 | -0.85 |
