Binding information for 4u82_ligand_4_700.mol2(FDBF00087)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u82_ligand_4_700.mol2 | 4u82 | 1 | -7.14 | C(=C(C)C)CCCC | 8 |
Structure and binding mode of 4u82_ligand_4_700.mol2(FDBF00087)
Important binding residues for 4u82_ligand_4_700.mol2(FDBF00087)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4u82 | MET32 | -0.53 | 0.02 | -0.51 | 0.12 | -0.39 |
| 4u82 | GLY53 | -0.44 | 0.05 | -0.39 | -0.10 | -0.48 |
| 4u82 | MET54 | -1.40 | 0.04 | -1.36 | -0.06 | -1.41 |
| 4u82 | ILE57 | -0.70 | -0.02 | -0.72 | -0.09 | -0.81 |
| 4u82 | ALA76 | -0.77 | 0.00 | -0.77 | 0.07 | -0.69 |
| 4u82 | ILE92 | -0.78 | 0.11 | -0.67 | 0.08 | -0.59 |
| 4u82 | LEU95 | -1.45 | -0.12 | -1.57 | -0.01 | -1.58 |
| 4u82 | PRO96 | -1.44 | -0.12 | -1.56 | 0.12 | -1.44 |
| 4u82 | PHE99 | -0.89 | -0.01 | -0.9 | 0.20 | -0.71 |
| 4u82 | PHE148 | -1.08 | -0.03 | -1.11 | 0.39 | -0.72 |
