Binding information for 1wbs_ligand_2_9.mol2(FDBF01238)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1wbs_ligand_2_9.mol2 | 1wbs | 0.820513 | -7.68 | C(=O)N[C@@H]1CC[C@H]2[NH2+]C[C@@H](C)[C@@H]2C1 | 13 |
Structure and binding mode of 1wbs_ligand_2_9.mol2(FDBF01238)
Important binding residues for 1wbs_ligand_2_9.mol2(FDBF01238)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1wbs | VAL38 | -0.87 | 0.19 | -0.68 | -0.20 | -0.88 |
| 1wbs | ALA51 | -0.85 | -1.12 | -1.97 | 0.67 | -1.30 |
| 1wbs | VAL52 | -0.55 | 0.07 | -0.48 | -0.05 | -0.52 |
| 1wbs | LYS53 | -2.85 | -0.62 | -3.47 | 0.68 | -2.79 |
| 1wbs | GLU71 | -0.60 | -5.42 | -6.02 | 5.71 | -0.32 |
| 1wbs | LEU75 | -0.50 | -0.17 | -0.67 | 0.33 | -0.34 |
| 1wbs | ILE84 | -1.38 | -0.55 | -1.93 | 0.36 | -1.57 |
| 1wbs | LEU104 | -1.46 | -0.89 | -2.35 | 0.48 | -1.87 |
| 1wbs | VAL105 | -0.50 | 0.34 | -0.16 | -0.27 | -0.43 |
| 1wbs | THR106 | -1.18 | -0.12 | -1.3 | 0.04 | -1.26 |
| 1wbs | LEU167 | -0.69 | -1.80 | -2.49 | 0.70 | -1.79 |
| 1wbs | ASP168 | -1.01 | -1.65 | -2.66 | 1.15 | -1.51 |
| 1wbs | PHE169 | -0.99 | 0.07 | -0.92 | 0.40 | -0.52 |
