Binding information for 4ngr_ligand_1_8.mol2(FDBF07579)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ngr_ligand_1_8.mol2 | 4ngr | 0.913043 | -5.68 | c1(cc(Br)ccc1)O | 8 |
Structure and binding mode of 4ngr_ligand_1_8.mol2(FDBF07579)
Important binding residues for 4ngr_ligand_1_8.mol2(FDBF07579)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ngr | LYS207 | -0.49 | -0.92 | -1.41 | 1.05 | -0.36 |
| 4ngr | TYR700 | -1.65 | -0.99 | -2.64 | 0.94 | -1.70 |
| 4ngr | ALA701 | -0.83 | 0.09 | -0.74 | -0.04 | -0.78 |
