Binding information for 3ipe_ligand_1_2.mol2(FDBF07567)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ipe_ligand_1_2.mol2 | 3ipe | 0.676471 | -6.93 | Clc1cc(Cl)cc(c1)N | 9 |
Structure and binding mode of 3ipe_ligand_1_2.mol2(FDBF07567)
Important binding residues for 3ipe_ligand_1_2.mol2(FDBF07567)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ipe | LEU17 | -0.28 | 0.05 | -0.23 | -0.08 | -0.31 |
| 3ipe | ALA109 | -0.50 | -0.42 | -0.92 | 0.34 | -0.58 |
| 3ipe | LEU110 | -1.38 | -0.07 | -1.45 | -0.08 | -1.53 |
| 3ipe | SER117 | -0.65 | -0.19 | -0.84 | 0.23 | -0.61 |
| 3ipe | THR118 | -0.50 | -0.07 | -0.57 | -0.04 | -0.61 |
| 3ipe | THR119 | -0.86 | -0.16 | -1.02 | 0.16 | -0.86 |
