Binding information for 1bju_ligand_1_1.mol2(FDBF00868)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1bju_ligand_1_1.mol2 | 1bju | 1 | -6.11 | c1(ccc(cc1)Cl)NC(=O)N | 11 |
Structure and binding mode of 1bju_ligand_1_1.mol2(FDBF00868)
Important binding residues for 1bju_ligand_1_1.mol2(FDBF00868)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1bju | HIS57 | -2.62 | 1.59 | -1.03 | -0.07 | -1.10 |
| 1bju | SER195 | -0.48 | -1.22 | -1.7 | 0.80 | -0.90 |
| 1bju | TRP215 | -1.00 | -1.26 | -2.26 | 1.00 | -1.26 |
