Binding information for 3bla_ligand_2_0.mol2(FDBF03178)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bla_ligand_2_0.mol2 | 3bla | 0.697674 | -6.66 | O[C@H](c1cc(ccc1)Cl)C | 10 |
Structure and binding mode of 3bla_ligand_2_0.mol2(FDBF03178)
Important binding residues for 3bla_ligand_2_0.mol2(FDBF03178)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bla | THR130 | -0.42 | -0.06 | -0.48 | -0.03 | -0.51 |
| 3bla | TRP175 | -1.36 | -0.50 | -1.86 | 0.87 | -0.99 |
| 3bla | LEU206 | -1.09 | -0.26 | -1.35 | -0.17 | -1.52 |
| 3bla | TYR113 | -0.99 | -0.07 | -1.06 | 0.71 | -0.35 |
