Binding information for 2bkt_ligand_3_55.mol2(FDBF01388)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bkt_ligand_3_55.mol2 | 2bkt | 1 | -7.03 | c1c(cccc1)COC | 9 |
Structure and binding mode of 2bkt_ligand_3_55.mol2(FDBF01388)
Important binding residues for 2bkt_ligand_3_55.mol2(FDBF01388)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bkt | TRP40 | -1.08 | -0.41 | -1.49 | 0.43 | -1.06 |
| 2bkt | VAL41 | -0.45 | 0.02 | -0.43 | -0.43 | -0.85 |
| 2bkt | PRO42 | -0.80 | -0.03 | -0.83 | 0.07 | -0.76 |
| 2bkt | VAL83 | -0.21 | 0.00 | -0.21 | -0.17 | -0.37 |
| 2bkt | PHE114 | -2.28 | -0.44 | -2.72 | 1.00 | -1.71 |
| 2bkt | ALA117 | -0.18 | 0.06 | -0.12 | -0.19 | -0.31 |
| 2bkt | GLY121 | -0.76 | 0.30 | -0.46 | 0.07 | -0.39 |
| 2bkt | VAL122 | -0.51 | 0.10 | -0.41 | -0.11 | -0.52 |
