Binding information for 2itz_ligand_4_0.mol2(FDBF00476)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2itz_ligand_4_0.mol2 | 2itz | 0.848485 | -5.03 | C([NH+]1CCOCC1)CCO | 10 |
Structure and binding mode of 2itz_ligand_4_0.mol2(FDBF00476)
Important binding residues for 2itz_ligand_4_0.mol2(FDBF00476)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2itz | LEU718 | -0.92 | -2.48 | -3.4 | 2.73 | -0.67 |
| 2itz | GLY719 | -0.36 | 1.39 | 1.03 | -1.34 | -0.32 |
| 2itz | VAL726 | -0.40 | -0.14 | -0.54 | 0.08 | -0.46 |
| 2itz | CYS797 | -0.81 | 2.63 | 1.82 | -2.41 | -0.58 |
