Binding information for 3bgz_ligand_1_1.mol2(FDBF00390)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bgz_ligand_1_1.mol2 | 3bgz | 0.773585 | -8.50 | C1[C@@H]([NH2+][C@H]2[C@H](CCC[C@H]12)C(=O)O)C1CCCCC1 | 18 |
Structure and binding mode of 3bgz_ligand_1_1.mol2(FDBF00390)
Important binding residues for 3bgz_ligand_1_1.mol2(FDBF00390)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bgz | LEU44 | -0.98 | -1.00 | -1.98 | 1.30 | -0.68 |
| 3bgz | GLY45 | -0.67 | 0.35 | -0.32 | -0.33 | -0.65 |
| 3bgz | PHE49 | -1.13 | 0.70 | -0.43 | -0.40 | -0.83 |
| 3bgz | VAL52 | -2.01 | -1.23 | -3.24 | 0.66 | -2.57 |
| 3bgz | ALA65 | -0.73 | -0.55 | -1.28 | 0.34 | -0.94 |
| 3bgz | LYS67 | -0.13 | -49.80 | -49.93 | 41.81 | -8.13 |
| 3bgz | ILE104 | -0.58 | -20.19 | -20.77 | 20.23 | -0.54 |
| 3bgz | LEU120 | -0.79 | -1.36 | -2.15 | 1.02 | -1.13 |
| 3bgz | ARG122 | -0.32 | -14.14 | -14.46 | 14.04 | -0.42 |
| 3bgz | LEU174 | -0.88 | -0.51 | -1.39 | 0.37 | -1.03 |
| 3bgz | ILE185 | -2.83 | -4.78 | -7.61 | 2.99 | -4.62 |
| 3bgz | ASP186 | -1.17 | 22.47 | 21.3 | -23.91 | -2.61 |
