Binding information for 3ipe_ligand_1_1.mol2(FDBF07567)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ipe_ligand_1_1.mol2 | 3ipe | 0.676471 | -6.93 | Clc1cc(cc(Cl)c1)N | 9 |
Structure and binding mode of 3ipe_ligand_1_1.mol2(FDBF07567)
Important binding residues for 3ipe_ligand_1_1.mol2(FDBF07567)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ipe | ALA108 | -0.64 | 0.56 | -0.08 | -0.31 | -0.39 |
| 3ipe | ALA109 | -0.52 | -0.51 | -1.03 | 0.43 | -0.60 |
| 3ipe | LEU110 | -1.55 | -0.06 | -1.61 | -0.09 | -1.70 |
| 3ipe | THR118 | -0.47 | -0.07 | -0.54 | -0.03 | -0.57 |
| 3ipe | THR119 | -0.84 | -0.20 | -1.04 | 0.19 | -0.84 |
