Binding information for 4tw6_ligand_2_54.mol2(FDBF00189)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tw6_ligand_2_54.mol2 | 4tw6 | 0.888889 | -7.33 | C(=O)(N1CCCC[C@H]1C(=O)O)CC | 13 |
Structure and binding mode of 4tw6_ligand_2_54.mol2(FDBF00189)
Important binding residues for 4tw6_ligand_2_54.mol2(FDBF00189)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tw6 | TYR57 | -1.39 | -12.91 | -14.3 | 13.31 | -0.99 |
| 4tw6 | PHE77 | -0.95 | -0.99 | -1.94 | 1.49 | -0.44 |
| 4tw6 | VAL86 | -1.30 | -6.11 | -7.41 | 3.00 | -4.41 |
| 4tw6 | ILE87 | -1.35 | -4.18 | -5.53 | 1.76 | -3.78 |
| 4tw6 | TRP90 | -1.73 | -0.75 | -2.48 | 1.97 | -0.51 |
| 4tw6 | LEU128 | -0.47 | -0.83 | -1.3 | 0.73 | -0.57 |
| 4tw6 | PHE130 | -1.71 | 12.39 | 10.68 | -11.50 | -0.82 |
