Binding information for 3cft_ligand.mol2(FDBF02583)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cft_ligand.mol2 | 3cft | 0.8 | -7.56 | c1ccc2c(c1S(O)(O)O)cccc2N | 16 |
Structure and binding mode of 3cft_ligand.mol2(FDBF02583)
Important binding residues for 3cft_ligand.mol2(FDBF02583)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cft | LYS15 | -0.72 | -41.07 | -41.79 | 39.93 | -1.86 |
| 3cft | VAL16 | -0.25 | 0.41 | 0.16 | -0.46 | -0.31 |
| 3cft | LEU17 | -1.60 | -0.67 | -2.27 | 0.55 | -1.72 |
| 3cft | ALA108 | -0.76 | -1.71 | -2.47 | 1.37 | -1.10 |
| 3cft | ALA109 | -0.64 | 0.83 | 0.19 | -0.53 | -0.34 |
| 3cft | LEU110 | -0.94 | -0.11 | -1.05 | 0.14 | -0.92 |
