Binding information for 2bks_ligand_4_371.mol2(FDBF00607)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bks_ligand_4_371.mol2 | 2bks | 0.833333 | -7.09 | CCOCc1ccccc1 | 10 |
Structure and binding mode of 2bks_ligand_4_371.mol2(FDBF00607)
Important binding residues for 2bks_ligand_4_371.mol2(FDBF00607)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bks | TRP40 | -0.68 | -0.36 | -1.04 | 0.40 | -0.63 |
| 2bks | VAL41 | -0.32 | -0.17 | -0.49 | -0.16 | -0.66 |
| 2bks | PRO42 | -0.47 | -0.03 | -0.5 | 0.12 | -0.39 |
| 2bks | VAL83 | -0.23 | -0.09 | -0.32 | -0.06 | -0.38 |
| 2bks | PHE114 | -1.84 | -0.19 | -2.03 | 0.74 | -1.29 |
| 2bks | GLY121 | -0.67 | 0.07 | -0.6 | 0.23 | -0.37 |
| 2bks | VAL122 | -0.48 | 0.05 | -0.43 | -0.06 | -0.49 |
