Binding information for 2qu6_ligand_frag_1.mol2(FDBF00014)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qu6_ligand_frag_1.mol2 | 2qu6 | 1 | -6.24 | c1ncccc1 | 6 |
Structure and binding mode of 2qu6_ligand_frag_1.mol2(FDBF00014)
Important binding residues for 2qu6_ligand_frag_1.mol2(FDBF00014)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qu6 | LEU840 | -0.64 | -1.05 | -1.69 | 1.33 | -0.36 |
| 2qu6 | VAL848 | -0.36 | 0.09 | -0.27 | -0.14 | -0.42 |
| 2qu6 | ALA866 | -0.75 | 0.00 | -0.75 | -0.08 | -0.82 |
| 2qu6 | VAL899 | -0.36 | 0.06 | -0.3 | -0.08 | -0.38 |
| 2qu6 | PHE918 | -1.06 | -0.77 | -1.83 | 0.59 | -1.24 |
| 2qu6 | CYS919 | -1.00 | -1.50 | -2.5 | 1.07 | -1.43 |
| 2qu6 | LEU1035 | -0.65 | -0.92 | -1.57 | 0.87 | -0.70 |
| 2qu6 | PHE1047 | -0.58 | 0.03 | -0.55 | 0.25 | -0.31 |
