Binding information for 3bz3_ligand_frag_2.mol2(FDBF00559)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bz3_ligand_frag_2.mol2 | 3bz3 | 0.82716 | -6.69 | c12c(cccc1)CC(=O)N2 | 10 |
Structure and binding mode of 3bz3_ligand_frag_2.mol2(FDBF00559)
Important binding residues for 3bz3_ligand_frag_2.mol2(FDBF00559)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bz3 | ILE428 | -2.13 | -0.58 | -2.71 | 0.73 | -1.97 |
| 3bz3 | LEU501 | -0.63 | 0.24 | -0.39 | -0.25 | -0.64 |
| 3bz3 | LEU504 | -0.42 | 0.03 | -0.39 | -0.05 | -0.44 |
| 3bz3 | GLY505 | -0.36 | -0.66 | -1.02 | 0.12 | -0.90 |
| 3bz3 | LEU553 | -0.45 | 0.06 | -0.39 | -0.12 | -0.52 |
