Binding information for 3b8q_ligand_1_3.mol2(FDBF02454)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b8q_ligand_1_3.mol2 | 3b8q | 0.840909 | -7.18 | c1c2c(ncc1)ccc(c2)OC | 12 |
Structure and binding mode of 3b8q_ligand_1_3.mol2(FDBF02454)
Important binding residues for 3b8q_ligand_1_3.mol2(FDBF02454)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3b8q | VAL848 | -0.73 | 0.06 | -0.67 | -0.19 | -0.85 |
| 3b8q | ALA866 | -0.87 | -0.22 | -1.09 | 0.15 | -0.95 |
| 3b8q | VAL899 | -0.32 | 0.02 | -0.3 | -0.06 | -0.36 |
| 3b8q | PHE918 | -1.58 | -1.23 | -2.81 | 0.78 | -2.04 |
| 3b8q | CYS919 | -0.82 | -2.32 | -3.14 | 1.85 | -1.29 |
| 3b8q | GLY922 | -0.45 | 0.19 | -0.26 | -0.24 | -0.50 |
| 3b8q | LEU1035 | -1.12 | -0.78 | -1.9 | 0.83 | -1.07 |
| 3b8q | PHE1047 | -0.90 | -0.62 | -1.52 | 1.05 | -0.47 |
