Binding information for 4bgg_ligand_2_0.mol2(FDBF00297)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bgg_ligand_2_0.mol2 | 4bgg | 1 | -6.42 | COc1c(cccc1)OC | 10 |
Structure and binding mode of 4bgg_ligand_2_0.mol2(FDBF00297)
Important binding residues for 4bgg_ligand_2_0.mol2(FDBF00297)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bgg | VAL222 | -1.35 | -0.07 | -1.42 | -0.20 | -1.61 |
| 4bgg | ALA233 | -0.77 | -0.18 | -0.95 | 0.30 | -0.64 |
| 4bgg | VAL234 | -0.49 | 0.14 | -0.35 | -0.04 | -0.39 |
| 4bgg | LYS235 | -1.62 | -3.97 | -5.59 | 3.95 | -1.64 |
| 4bgg | LEU263 | -1.06 | 0.12 | -0.94 | 0.09 | -0.86 |
| 4bgg | LEU281 | -0.99 | -0.45 | -1.44 | 0.17 | -1.26 |
| 4bgg | THR283 | -0.36 | -0.60 | -0.96 | 0.31 | -0.66 |
| 4bgg | LEU343 | -0.67 | 0.04 | -0.63 | -0.13 | -0.76 |
| 4bgg | ALA353 | -0.63 | 0.01 | -0.62 | 0.13 | -0.50 |
| 4bgg | ASP354 | -0.85 | 1.32 | 0.47 | -0.81 | -0.33 |
