Binding information for 4xm8_ligand_2_18.mol2(FDBF01628)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xm8_ligand_2_18.mol2 | 4xm8 | 1 | -6.18 | C(C)(C)CN[S](O)O | 8 |
Structure and binding mode of 4xm8_ligand_2_18.mol2(FDBF01628)
Important binding residues for 4xm8_ligand_2_18.mol2(FDBF01628)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4xm8 | GLY657 | -0.68 | -2.66 | -3.34 | 2.65 | -0.68 |
| 4xm8 | VAL675 | -1.55 | -2.59 | -4.14 | 3.15 | -0.99 |
| 4xm8 | LEU677 | -1.02 | 1.02 | 0 | -0.87 | -0.87 |
| 4xm8 | TYR728 | -1.48 | -0.96 | -2.44 | 1.50 | -0.94 |
| 4xm8 | GLU735 | -0.20 | -23.21 | -23.41 | 22.37 | -1.04 |
| 4xm8 | ARG742 | -0.18 | 5.88 | 5.7 | -6.09 | -0.39 |
