Binding information for 1wbv_ligand_1_2.mol2(FDBF01238)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1wbv_ligand_1_2.mol2 | 1wbv | 0.820513 | -7.26 | C(=O)N[C@H]1CC[C@H]2[NH2+]CC[C@@H]2C1 | 12 |
Structure and binding mode of 1wbv_ligand_1_2.mol2(FDBF01238)
Important binding residues for 1wbv_ligand_1_2.mol2(FDBF01238)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1wbv | VAL38 | -0.39 | 0.19 | -0.2 | -0.22 | -0.42 |
| 1wbv | ALA51 | -0.61 | 0.11 | -0.5 | -0.02 | -0.51 |
| 1wbv | VAL52 | -0.42 | -0.12 | -0.54 | 0.06 | -0.47 |
| 1wbv | LYS53 | -2.52 | -1.50 | -4.02 | 1.45 | -2.57 |
| 1wbv | LEU75 | -0.61 | 0.04 | -0.57 | 0.10 | -0.47 |
| 1wbv | ILE84 | -1.45 | -0.58 | -2.03 | 0.35 | -1.67 |
| 1wbv | LEU104 | -1.14 | -0.19 | -1.33 | 0.32 | -1.01 |
| 1wbv | VAL105 | -0.46 | 0.10 | -0.36 | -0.27 | -0.63 |
| 1wbv | THR106 | -1.00 | -0.29 | -1.29 | 0.12 | -1.17 |
| 1wbv | LEU167 | 0.16 | -1.82 | -1.66 | 0.54 | -1.12 |
| 1wbv | ASP168 | -0.78 | -2.67 | -3.45 | 1.93 | -1.52 |
| 1wbv | PHE169 | -0.98 | 0.34 | -0.64 | 0.18 | -0.46 |
