Binding information for 4d8n_ligand_3_0.mol2(FDBF01573)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4d8n_ligand_3_0.mol2 | 4d8n | 0.597403 | -6.11 | [n+]1(cc[nH]c1C)Cc1ccccc1 | 13 |
Structure and binding mode of 4d8n_ligand_3_0.mol2(FDBF01573)
Important binding residues for 4d8n_ligand_3_0.mol2(FDBF01573)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4d8n | HIS57 | -2.43 | 0.59 | -1.84 | 0.83 | -1.01 |
| 4d8n | SER195 | -0.41 | 0.01 | -0.4 | 0.10 | -0.31 |
| 4d8n | TRP215 | -1.75 | -0.40 | -2.15 | 0.45 | -1.71 |
| 4d8n | ILE218 | -0.84 | -0.05 | -0.89 | -0.08 | -0.97 |
