Binding information for 2qk8_ligand_2_6.mol2(FDBF00049)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qk8_ligand_2_6.mol2 | 2qk8 | 1 | -6.29 | N(C)(c1ccccc1)C | 9 |
Structure and binding mode of 2qk8_ligand_2_6.mol2(FDBF00049)
Important binding residues for 2qk8_ligand_2_6.mol2(FDBF00049)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qk8 | LEU21 | -0.76 | -0.19 | -0.95 | 0.35 | -0.60 |
| 2qk8 | LEU29 | -1.14 | -0.21 | -1.35 | 0.07 | -1.28 |
| 2qk8 | ALA50 | -0.63 | 0.14 | -0.49 | -0.18 | -0.67 |
| 2qk8 | ILE51 | -2.23 | -0.49 | -2.72 | 0.04 | -2.68 |
| 2qk8 | LEU55 | -0.62 | -0.06 | -0.68 | 0.04 | -0.64 |
| 2qk8 | PHE96 | -0.74 | -0.29 | -1.03 | 0.43 | -0.59 |
