Binding information for 4u82_ligand_5_1035.mol2(FDBF00131)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u82_ligand_5_1035.mol2 | 4u82 | 1 | -7.09 | CC(=CCCC(C)C)C | 9 |
Structure and binding mode of 4u82_ligand_5_1035.mol2(FDBF00131)
Important binding residues for 4u82_ligand_5_1035.mol2(FDBF00131)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4u82 | ASP33 | -0.33 | 0.00 | -0.33 | -0.05 | -0.38 |
| 4u82 | HIS50 | -1.83 | -0.16 | -1.99 | 1.46 | -0.53 |
| 4u82 | GLY53 | -0.44 | 0.09 | -0.35 | -0.16 | -0.51 |
| 4u82 | MET54 | -0.85 | 0.02 | -0.83 | -0.06 | -0.89 |
| 4u82 | PHE77 | -0.58 | 0.01 | -0.57 | 0.16 | -0.40 |
| 4u82 | ILE92 | -1.44 | -0.02 | -1.46 | -0.08 | -1.54 |
| 4u82 | LEU95 | -0.74 | -0.05 | -0.79 | -0.04 | -0.83 |
