Binding information for 2bmk_ligand_frag_0.mol2(FDBF00134)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bmk_ligand_frag_0.mol2 | 2bmk | 1 | -6.50 | n1c(c(ccc1)O)C | 8 |
Structure and binding mode of 2bmk_ligand_frag_0.mol2(FDBF00134)
Important binding residues for 2bmk_ligand_frag_0.mol2(FDBF00134)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bmk | PHE96 | -1.02 | 0.16 | -0.86 | 0.15 | -0.71 |
| 2bmk | TYR33 | -0.66 | -0.90 | -1.56 | 0.83 | -0.73 |
| 2bmk | LEU50 | -0.35 | -0.71 | -1.06 | 0.51 | -0.55 |
| 2bmk | LYS96 | -1.37 | -0.74 | -2.11 | 0.48 | -1.63 |
| 2bmk | TRP100E | -1.33 | 0.43 | -0.9 | 0.11 | -0.78 |
