Binding information for 3cfn_ligand.mol2(FDBF02583)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cfn_ligand.mol2 | 3cfn | 0.704545 | -8.74 | c1(cccc2cccc(S(O)(O)O)c12)Nc1ccccc1 | 22 |
Structure and binding mode of 3cfn_ligand.mol2(FDBF02583)
Important binding residues for 3cfn_ligand.mol2(FDBF02583)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cfn | LYS15 | 0.35 | -44.95 | -44.6 | 41.87 | -2.74 |
| 3cfn | THR106 | -0.68 | -2.44 | -3.12 | 2.16 | -0.96 |
| 3cfn | ALA108 | -1.00 | -1.05 | -2.05 | 0.92 | -1.12 |
| 3cfn | LEU110 | -0.48 | -0.11 | -0.59 | 0.07 | -0.52 |
| 3cfn | VAL121 | -1.57 | -0.35 | -1.92 | -0.01 | -1.93 |
