Binding information for 3bz3_ligand_1_6.mol2(FDBF00561)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bz3_ligand_1_6.mol2 | 3bz3 | 0.823529 | -6.75 | Nc1cc2c(cc1)NC(=O)C2 | 11 |
Structure and binding mode of 3bz3_ligand_1_6.mol2(FDBF00561)
Important binding residues for 3bz3_ligand_1_6.mol2(FDBF00561)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bz3 | ILE428 | -2.25 | -0.62 | -2.87 | 0.76 | -2.11 |
| 3bz3 | LEU501 | -0.86 | 0.32 | -0.54 | -0.01 | -0.56 |
| 3bz3 | CYS502 | -0.32 | -1.65 | -1.97 | 1.06 | -0.91 |
| 3bz3 | THR503 | -0.69 | -0.37 | -1.06 | 0.65 | -0.40 |
| 3bz3 | LEU504 | -0.45 | 0.13 | -0.32 | -0.16 | -0.49 |
| 3bz3 | GLY505 | -0.54 | -0.74 | -1.28 | 0.33 | -0.94 |
| 3bz3 | LEU553 | -0.65 | 0.28 | -0.37 | -0.17 | -0.55 |
