Binding information for 4xm6_ligand_2_12.mol2(FDBF01628)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xm6_ligand_2_12.mol2 | 4xm6 | 1 | -6.25 | N([S](O)O)CC(C)C | 8 |
Structure and binding mode of 4xm6_ligand_2_12.mol2(FDBF01628)
Important binding residues for 4xm6_ligand_2_12.mol2(FDBF01628)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4xm6 | GLY657 | -0.73 | -3.66 | -4.39 | 3.53 | -0.87 |
| 4xm6 | LEU658 | -0.13 | -0.74 | -0.87 | 0.52 | -0.35 |
| 4xm6 | VAL675 | -1.27 | -0.76 | -2.03 | 1.11 | -0.92 |
| 4xm6 | LEU677 | -0.89 | 1.06 | 0.17 | -0.95 | -0.78 |
| 4xm6 | TYR728 | -1.24 | 15.71 | 14.47 | -14.84 | -0.37 |
| 4xm6 | GLU735 | -0.26 | -40.23 | -40.49 | 39.28 | -1.21 |
| 4xm6 | ARG742 | -0.26 | 5.76 | 5.5 | -6.00 | -0.51 |
