Binding information for 3ipu_ligand_1_6.mol2(FDBF00119)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ipu_ligand_1_6.mol2 | 3ipu | 1 | -5.57 | N(C(=O)N)(C)C | 6 |
Structure and binding mode of 3ipu_ligand_1_6.mol2(FDBF00119)
Important binding residues for 3ipu_ligand_1_6.mol2(FDBF00119)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ipu | LEU260 | -0.93 | -0.16 | -1.09 | -0.08 | -1.16 |
| 3ipu | ALA261 | -0.47 | 0.13 | -0.34 | 0.00 | -0.33 |
| 3ipu | SER264 | -0.89 | -0.54 | -1.43 | 0.93 | -0.50 |
| 3ipu | MET298 | -0.92 | -0.48 | -1.4 | 0.49 | -0.91 |
| 3ipu | GLU301 | -0.59 | -1.93 | -2.52 | 2.00 | -0.52 |
| 3ipu | PHE315 | -1.58 | -0.05 | -1.63 | 0.41 | -1.21 |
