Binding information for 3dst_ligand_3_0.mol2(FDBF00131)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dst_ligand_3_0.mol2 | 3dst | 1 | -7.08 | C(=CCCC(C)C)(C)C | 9 |
Structure and binding mode of 3dst_ligand_3_0.mol2(FDBF00131)
Important binding residues for 3dst_ligand_3_0.mol2(FDBF00131)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3dst | LEU99 | -0.59 | 0.01 | -0.58 | -0.03 | -0.61 |
| 3dst | ARG144 | -1.24 | 0.14 | -1.1 | 0.19 | -0.91 |
| 3dst | PHE147 | -1.06 | 0.07 | -0.99 | 0.52 | -0.47 |
| 3dst | TYR195 | -1.44 | -0.05 | -1.49 | 0.76 | -0.74 |
| 3dst | TRP243 | -0.53 | -0.00 | -0.53 | 0.14 | -0.39 |
| 3dst | CYS314 | -0.72 | -0.03 | -0.75 | 0.22 | -0.53 |
