Binding information for 3b8q_ligand_1_1.mol2(FDBF01380)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b8q_ligand_1_1.mol2 | 3b8q | 1 | -7.90 | C(=O)(N)c1c2c(cccc2)ccc1 | 13 |
Structure and binding mode of 3b8q_ligand_1_1.mol2(FDBF01380)
Important binding residues for 3b8q_ligand_1_1.mol2(FDBF01380)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3b8q | VAL848 | -0.84 | 0.17 | -0.67 | -0.17 | -0.84 |
| 3b8q | ALA866 | -0.52 | 0.04 | -0.48 | 0.10 | -0.37 |
| 3b8q | LYS868 | -2.16 | -0.49 | -2.65 | 0.65 | -2.00 |
| 3b8q | LEU889 | -0.57 | -0.29 | -0.86 | 0.34 | -0.53 |
| 3b8q | VAL899 | -0.87 | -0.28 | -1.15 | 0.06 | -1.09 |
| 3b8q | VAL914 | -0.59 | -0.27 | -0.86 | 0.26 | -0.60 |
| 3b8q | ILE915 | -0.20 | -0.06 | -0.26 | -0.06 | -0.32 |
| 3b8q | THR916 | -1.18 | 0.03 | -1.15 | 0.41 | -0.74 |
| 3b8q | CYS1045 | -1.05 | -2.94 | -3.99 | 1.75 | -2.24 |
| 3b8q | ASP1046 | -1.29 | -0.23 | -1.52 | 0.20 | -1.32 |
| 3b8q | PHE1047 | -1.28 | 0.33 | -0.95 | 0.41 | -0.54 |
