Binding information for 2bks_ligand_3_176.mol2(FDBF00826)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bks_ligand_3_176.mol2 | 2bks | 0.666667 | -5.48 | CCOC | 4 |
Structure and binding mode of 2bks_ligand_3_176.mol2(FDBF00826)
Important binding residues for 2bks_ligand_3_176.mol2(FDBF00826)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bks | TRP40 | -0.55 | -0.46 | -1.01 | 0.48 | -0.52 |
| 2bks | VAL41 | -0.20 | -0.07 | -0.27 | -0.06 | -0.33 |
| 2bks | PHE114 | -0.73 | 0.23 | -0.5 | -0.00 | -0.51 |
| 2bks | VAL122 | -0.32 | 0.00 | -0.32 | -0.06 | -0.38 |
