Binding information for 4u82_ligand_3_251.mol2(FDBF00198)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u82_ligand_3_251.mol2 | 4u82 | 1 | -6.46 | C(C(C)C)C | 5 |
Structure and binding mode of 4u82_ligand_3_251.mol2(FDBF00198)
Important binding residues for 4u82_ligand_3_251.mol2(FDBF00198)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4u82 | MET32 | -0.56 | 0.00 | -0.56 | 0.13 | -0.43 |
| 4u82 | GLY53 | -0.43 | 0.02 | -0.41 | -0.05 | -0.46 |
| 4u82 | MET54 | -0.95 | 0.01 | -0.94 | -0.05 | -0.98 |
| 4u82 | ILE57 | -0.29 | -0.01 | -0.3 | -0.06 | -0.36 |
| 4u82 | ALA76 | -0.86 | -0.01 | -0.87 | 0.51 | -0.35 |
| 4u82 | ILE92 | -0.99 | -0.01 | -1 | 0.10 | -0.91 |
| 4u82 | LEU95 | -0.98 | 0.01 | -0.97 | 0.00 | -0.97 |
| 4u82 | PRO96 | -0.31 | 0.00 | -0.31 | -0.04 | -0.35 |
