Binding information for 4u82_ligand_4_680.mol2(FDBF00081)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u82_ligand_4_680.mol2 | 4u82 | 1 | -6.69 | CCCC(C)C | 6 |
Structure and binding mode of 4u82_ligand_4_680.mol2(FDBF00081)
Important binding residues for 4u82_ligand_4_680.mol2(FDBF00081)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4u82 | MET32 | -0.58 | 0.00 | -0.58 | 0.14 | -0.44 |
| 4u82 | GLY53 | -0.45 | 0.03 | -0.42 | -0.06 | -0.48 |
| 4u82 | MET54 | -1.25 | 0.01 | -1.24 | -0.00 | -1.24 |
| 4u82 | ILE57 | -0.46 | -0.00 | -0.46 | -0.07 | -0.54 |
| 4u82 | ALA76 | -0.90 | -0.01 | -0.91 | 0.52 | -0.39 |
| 4u82 | ILE92 | -1.07 | -0.00 | -1.07 | 0.12 | -0.95 |
| 4u82 | LEU95 | -1.41 | -0.01 | -1.42 | 0.05 | -1.37 |
| 4u82 | PRO96 | -0.61 | 0.00 | -0.61 | -0.03 | -0.64 |
