Binding information for 3b8r_ligand_1_1.mol2(FDBF01380)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b8r_ligand_1_1.mol2 | 3b8r | 1 | -7.82 | c1cc2c(cc1)c(ccc2)C(=O)N | 13 |
Structure and binding mode of 3b8r_ligand_1_1.mol2(FDBF01380)
Important binding residues for 3b8r_ligand_1_1.mol2(FDBF01380)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3b8r | VAL848 | -0.92 | 0.17 | -0.75 | -0.23 | -0.99 |
| 3b8r | ALA866 | -0.44 | 0.04 | -0.4 | 0.07 | -0.33 |
| 3b8r | LYS868 | -2.53 | -0.70 | -3.23 | 1.47 | -1.77 |
| 3b8r | GLU885 | -1.02 | -3.64 | -4.66 | 4.08 | -0.59 |
| 3b8r | LEU889 | -0.79 | 0.10 | -0.69 | -0.12 | -0.81 |
| 3b8r | VAL899 | -0.89 | -0.22 | -1.11 | 0.04 | -1.08 |
| 3b8r | VAL914 | -0.41 | -0.30 | -0.71 | 0.37 | -0.34 |
| 3b8r | THR916 | -1.27 | -1.06 | -2.33 | 1.56 | -0.77 |
| 3b8r | CYS1045 | -1.01 | -2.74 | -3.75 | 1.91 | -1.84 |
