Binding information for 3b68_ligand_1_0.mol2(FDBF04103)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b68_ligand_1_0.mol2 | 3b68 | 1 | -7.48 | c1(ccccc1)NC(=O)C | 10 |
Structure and binding mode of 3b68_ligand_1_0.mol2(FDBF04103)
Important binding residues for 3b68_ligand_1_0.mol2(FDBF04103)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3b68 | TRP741 | -2.92 | 1.42 | -1.5 | 0.44 | -1.06 |
| 3b68 | MET742 | -1.18 | 0.22 | -0.96 | 0.01 | -0.96 |
| 3b68 | THR877 | -0.57 | -0.65 | -1.22 | 0.76 | -0.46 |
| 3b68 | MET895 | -1.01 | 0.24 | -0.77 | -0.24 | -1.00 |
| 3b68 | ILE898 | -0.86 | -0.70 | -1.56 | -0.13 | -1.68 |
| 3b68 | ILE899 | -0.87 | -0.18 | -1.05 | 0.10 | -0.95 |
| 3b68 | GLN902 | -0.48 | -0.34 | -0.82 | 0.49 | -0.33 |
| 3b68 | VAL903 | -0.87 | -0.56 | -1.43 | 0.37 | -1.07 |
