Binding information for 2bkt_ligand_2_11.mol2(FDBF07622)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bkt_ligand_2_11.mol2 | 2bkt | 0.514286 | -6.96 | c1c(cccc1)CO | 8 |
Structure and binding mode of 2bkt_ligand_2_11.mol2(FDBF07622)
Important binding residues for 2bkt_ligand_2_11.mol2(FDBF07622)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bkt | TRP40 | -0.83 | -0.33 | -1.16 | 0.34 | -0.81 |
| 2bkt | VAL41 | -0.43 | -0.19 | -0.62 | -0.22 | -0.84 |
| 2bkt | PRO42 | -0.78 | -0.10 | -0.88 | 0.22 | -0.66 |
| 2bkt | VAL83 | -0.16 | -0.16 | -0.32 | -0.13 | -0.45 |
| 2bkt | PHE114 | -1.90 | -0.08 | -1.98 | 0.85 | -1.13 |
| 2bkt | GLY121 | -0.75 | 0.40 | -0.35 | -0.07 | -0.42 |
| 2bkt | VAL122 | -0.48 | 0.05 | -0.43 | -0.06 | -0.48 |
