Binding information for 1wbs_ligand_1_2.mol2(FDBF01240)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1wbs_ligand_1_2.mol2 | 1wbs | 0.820513 | -7.34 | C(=O)N[C@@H]1CC[C@H]2[NH2+]CC[C@@H]2C1 | 12 |
Structure and binding mode of 1wbs_ligand_1_2.mol2(FDBF01240)
Important binding residues for 1wbs_ligand_1_2.mol2(FDBF01240)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1wbs | VAL38 | -0.60 | 0.18 | -0.42 | -0.21 | -0.63 |
| 1wbs | ALA51 | -0.79 | -1.10 | -1.89 | 0.64 | -1.24 |
| 1wbs | VAL52 | -0.52 | 0.07 | -0.45 | -0.05 | -0.50 |
| 1wbs | LYS53 | -2.63 | -0.49 | -3.12 | 0.49 | -2.63 |
| 1wbs | GLU71 | -0.60 | -5.51 | -6.11 | 5.75 | -0.36 |
| 1wbs | LEU75 | -0.50 | -0.20 | -0.7 | 0.35 | -0.35 |
| 1wbs | ILE84 | -1.36 | -0.55 | -1.91 | 0.36 | -1.55 |
| 1wbs | LEU104 | -1.45 | -0.88 | -2.33 | 0.47 | -1.86 |
| 1wbs | VAL105 | -0.50 | 0.34 | -0.16 | -0.26 | -0.41 |
| 1wbs | THR106 | -1.15 | -0.12 | -1.27 | 0.04 | -1.24 |
| 1wbs | LEU167 | -0.63 | -1.79 | -2.42 | 0.72 | -1.69 |
| 1wbs | ASP168 | -0.95 | -1.72 | -2.67 | 1.18 | -1.49 |
