Binding information for 4trw_ligand_3_934.mol2(FDBF01785)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4trw_ligand_3_934.mol2 | 4trw | 1 | -6.36 | C(O)CCC(C)C | 7 |
Structure and binding mode of 4trw_ligand_3_934.mol2(FDBF01785)
Important binding residues for 4trw_ligand_3_934.mol2(FDBF01785)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4trw | LEU91 | -0.57 | 0.51 | -0.06 | -0.44 | -0.50 |
| 4trw | GLY95 | -0.52 | 0.97 | 0.45 | -1.23 | -0.78 |
| 4trw | SER96 | -0.43 | 0.16 | -0.27 | -0.22 | -0.49 |
| 4trw | TYR132 | -1.78 | -0.54 | -2.32 | 1.01 | -1.31 |
| 4trw | PHE169 | -0.92 | -0.06 | -0.98 | 0.42 | -0.56 |
| 4trw | ILE179 | -0.63 | 0.08 | -0.55 | -0.19 | -0.74 |
