Binding information for 2iyf_ligand_2_18.mol2(FDBF07554)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2iyf_ligand_2_18.mol2 | 2iyf | 0.576271 | -6.04 | [C@@H]1([C@@H]([C@H](C[C@H](O1)C)[NH+](C)C)O)O | 12 |
Structure and binding mode of 2iyf_ligand_2_18.mol2(FDBF07554)
Important binding residues for 2iyf_ligand_2_18.mol2(FDBF07554)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2iyf | HIS19 | 0.48 | -15.73 | -15.25 | 14.35 | -0.90 |
| 2iyf | TRP73 | -3.13 | -3.12 | -6.25 | 3.24 | -3.02 |
| 2iyf | PHE84 | -0.89 | 0.83 | -0.06 | -0.55 | -0.61 |
