Binding information for 4u82_ligand_3_276.mol2(FDBF00123)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u82_ligand_3_276.mol2 | 4u82 | 1 | -6.70 | CCC=C(C)C | 6 |
Structure and binding mode of 4u82_ligand_3_276.mol2(FDBF00123)
Important binding residues for 4u82_ligand_3_276.mol2(FDBF00123)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4u82 | MET54 | -0.93 | 0.04 | -0.89 | -0.00 | -0.89 |
| 4u82 | ILE57 | -0.65 | -0.02 | -0.67 | -0.09 | -0.76 |
| 4u82 | ALA76 | -0.60 | 0.01 | -0.59 | -0.01 | -0.60 |
| 4u82 | ILE92 | -0.49 | 0.11 | -0.38 | 0.07 | -0.32 |
| 4u82 | LEU95 | -1.11 | -0.12 | -1.23 | -0.00 | -1.23 |
| 4u82 | PRO96 | -1.41 | -0.12 | -1.53 | 0.11 | -1.42 |
| 4u82 | PHE99 | -0.88 | -0.01 | -0.89 | 0.19 | -0.70 |
| 4u82 | PHE148 | -1.07 | -0.03 | -1.1 | 0.37 | -0.73 |
