Binding information for 2vuk_ligand_1_1.mol2(FDBF00010)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2vuk_ligand_1_1.mol2 | 2vuk | 1 | -8.20 | C1CCC[C@H]2[C@H]3CCCC[C@H]3[N@H+]([C@@H]12)CC | 15 |
Structure and binding mode of 2vuk_ligand_1_1.mol2(FDBF00010)
Important binding residues for 2vuk_ligand_1_1.mol2(FDBF00010)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2vuk | LEU145 | -0.52 | -0.49 | -1.01 | 0.66 | -0.35 |
| 2vuk | TRP146 | -1.24 | -0.37 | -1.61 | 0.56 | -1.05 |
| 2vuk | VAL147 | -1.81 | -0.15 | -1.96 | 0.31 | -1.65 |
| 2vuk | THR150 | -0.64 | -0.57 | -1.21 | 0.46 | -0.75 |
| 2vuk | PRO151 | -1.52 | -0.27 | -1.79 | 0.56 | -1.23 |
| 2vuk | CYS220 | -0.80 | -0.34 | -1.14 | 0.60 | -0.54 |
| 2vuk | GLU221 | -1.14 | -0.48 | -1.62 | 1.04 | -0.58 |
| 2vuk | PRO222 | -1.59 | -0.97 | -2.56 | 0.29 | -2.27 |
| 2vuk | PRO223 | -1.84 | 0.85 | -0.99 | -0.29 | -1.28 |
| 2vuk | CYS229 | -0.78 | 0.08 | -0.7 | -0.40 | -1.10 |
