Binding information for 4u82_ligand_5_1266.mol2(FDBF00087)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u82_ligand_5_1266.mol2 | 4u82 | 1 | -7.43 | C(=C(C)C)CCC(C)C | 9 |
Structure and binding mode of 4u82_ligand_5_1266.mol2(FDBF00087)
Important binding residues for 4u82_ligand_5_1266.mol2(FDBF00087)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4u82 | MET32 | -0.66 | 0.02 | -0.64 | 0.16 | -0.48 |
| 4u82 | GLY53 | -0.46 | 0.06 | -0.4 | -0.11 | -0.51 |
| 4u82 | MET54 | -1.43 | 0.06 | -1.37 | -0.07 | -1.44 |
| 4u82 | ILE57 | -0.84 | -0.03 | -0.87 | -0.10 | -0.97 |
| 4u82 | ALA76 | -1.16 | -0.01 | -1.17 | 0.50 | -0.66 |
| 4u82 | ILE92 | -1.12 | 0.10 | -1.02 | 0.09 | -0.93 |
| 4u82 | LEU95 | -1.54 | -0.12 | -1.66 | -0.01 | -1.66 |
| 4u82 | PRO96 | -1.46 | -0.12 | -1.58 | 0.12 | -1.46 |
| 4u82 | PHE99 | -0.90 | -0.01 | -0.91 | 0.20 | -0.71 |
| 4u82 | PHE148 | -1.06 | -0.04 | -1.1 | 0.41 | -0.69 |
