Binding information for 4d8n_ligand_2_0.mol2(FDBF00544)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4d8n_ligand_2_0.mol2 | 4d8n | 0.666667 | -5.94 | [n+]1(cc[nH]c1)Cc1ccccc1 | 12 |
Structure and binding mode of 4d8n_ligand_2_0.mol2(FDBF00544)
Important binding residues for 4d8n_ligand_2_0.mol2(FDBF00544)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4d8n | HIS57 | -2.27 | 0.56 | -1.71 | 0.75 | -0.95 |
| 4d8n | TRP215 | -1.74 | -0.38 | -2.12 | 0.42 | -1.69 |
| 4d8n | ILE218 | -0.81 | -0.06 | -0.87 | -0.04 | -0.91 |
