Binding information for 2bks_ligand_3_91.mol2(FDBF01388)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bks_ligand_3_91.mol2 | 2bks | 1 | -6.74 | C(OC)c1ccccc1 | 9 |
Structure and binding mode of 2bks_ligand_3_91.mol2(FDBF01388)
Important binding residues for 2bks_ligand_3_91.mol2(FDBF01388)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bks | TRP40 | -0.58 | -0.38 | -0.96 | 0.33 | -0.62 |
| 2bks | VAL41 | -0.30 | -0.15 | -0.45 | -0.16 | -0.62 |
| 2bks | PRO42 | -0.46 | -0.01 | -0.47 | 0.11 | -0.37 |
| 2bks | VAL83 | -0.26 | -0.06 | -0.32 | -0.06 | -0.39 |
| 2bks | PHE114 | -1.55 | -0.20 | -1.75 | 0.70 | -1.06 |
| 2bks | GLY121 | -0.66 | 0.02 | -0.64 | 0.23 | -0.41 |
| 2bks | VAL122 | -0.44 | 0.06 | -0.38 | -0.07 | -0.44 |
