Binding information for 3dst_ligand_2_0.mol2(FDBF00122)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dst_ligand_2_0.mol2 | 3dst | 1 | -6.55 | C(=CCC)(C)C | 6 |
Structure and binding mode of 3dst_ligand_2_0.mol2(FDBF00122)
Important binding residues for 3dst_ligand_2_0.mol2(FDBF00122)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3dst | LEU99 | -0.54 | -0.02 | -0.56 | 0.01 | -0.55 |
| 3dst | PHE147 | -0.92 | 0.01 | -0.91 | 0.49 | -0.43 |
| 3dst | TYR195 | -1.19 | -0.08 | -1.27 | 0.70 | -0.56 |
| 3dst | TRP243 | -0.50 | 0.00 | -0.5 | 0.17 | -0.32 |
| 3dst | CYS314 | -0.72 | -0.03 | -0.75 | 0.21 | -0.54 |
