Binding information for 1ms6_ligand_2_0.mol2(FDBF07628)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ms6_ligand_2_0.mol2 | 1ms6 | 0.444444 | -6.07 | C(NC(=O)N1CCOCC1)C | 11 |
Structure and binding mode of 1ms6_ligand_2_0.mol2(FDBF07628)
Important binding residues for 1ms6_ligand_2_0.mol2(FDBF07628)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ms6 | CYS25 | -0.35 | -0.19 | -0.54 | 0.16 | -0.38 |
| 1ms6 | TRP26 | -0.58 | -0.20 | -0.78 | 0.30 | -0.48 |
| 1ms6 | LYS64 | -0.82 | -1.48 | -2.3 | 1.90 | -0.39 |
| 1ms6 | GLY68 | -1.64 | -0.38 | -2.02 | 0.76 | -1.25 |
| 1ms6 | GLY69 | -1.59 | -1.38 | -2.97 | 1.95 | -1.02 |
| 1ms6 | PHE70 | -1.58 | -0.88 | -2.46 | 0.93 | -1.52 |
| 1ms6 | HIS164 | -0.49 | 0.17 | -0.32 | -0.06 | -0.37 |
