Binding information for 1fkf_ligand_2_12.mol2(FDBF00748)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1fkf_ligand_2_12.mol2 | 1fkf | 0.704545 | -6.48 | O(C)[C@@H]1C[C@@H](CC[C@H]1O)/C=C\C | 12 |
Structure and binding mode of 1fkf_ligand_2_12.mol2(FDBF00748)
Important binding residues for 1fkf_ligand_2_12.mol2(FDBF00748)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1fkf | VAL55 | -0.43 | 0.10 | -0.33 | -0.07 | -0.40 |
| 1fkf | ILE56 | -1.12 | -0.12 | -1.24 | 0.09 | -1.16 |
| 1fkf | TYR82 | -1.65 | 0.27 | -1.38 | 0.76 | -0.62 |
