Binding information for 1cet_ligand_4_35.mol2(FDBF01383)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1cet_ligand_4_35.mol2 | 1cet | 1 | -5.45 | CCC[C@@H](C)[NH3+] | 6 |
Structure and binding mode of 1cet_ligand_4_35.mol2(FDBF01383)
Important binding residues for 1cet_ligand_4_35.mol2(FDBF01383)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1cet | ILE54 | -0.65 | 0.98 | 0.33 | -1.14 | -0.81 |
| 1cet | PHE100 | -0.17 | -14.07 | -14.24 | 13.92 | -0.32 |
| 1cet | ILE119 | -0.87 | 0.21 | -0.66 | 0.20 | -0.46 |
| 1cet | GLU122 | -0.81 | -45.47 | -46.28 | 45.18 | -1.10 |
