Binding information for 4xy8_ligand_1_1.mol2(FDBF00880)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xy8_ligand_1_1.mol2 | 4xy8 | 0.857143 | -6.42 | O(C)c1ccc(cc1)Br | 9 |
Structure and binding mode of 4xy8_ligand_1_1.mol2(FDBF00880)
Important binding residues for 4xy8_ligand_1_1.mol2(FDBF00880)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4xy8 | PHE44 | -2.05 | -0.09 | -2.14 | 1.12 | -1.02 |
| 4xy8 | PHE47 | -1.29 | -0.99 | -2.28 | 1.29 | -0.99 |
| 4xy8 | VAL49 | -0.94 | -0.30 | -1.24 | 0.12 | -1.12 |
| 4xy8 | ILE53 | -1.52 | -0.50 | -2.02 | 0.70 | -1.33 |
| 4xy8 | TYR106 | -1.19 | -0.61 | -1.8 | 1.14 | -0.66 |
