Binding information for 1vsn_ligand_3_111.mol2(FDBF00072)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1vsn_ligand_3_111.mol2 | 1vsn | 1 | -6.09 | C(CC(C)C)[NH2+]C | 7 |
Structure and binding mode of 1vsn_ligand_3_111.mol2(FDBF00072)
Important binding residues for 1vsn_ligand_3_111.mol2(FDBF00072)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1vsn | CYS25 | -0.38 | -0.33 | -0.71 | 0.22 | -0.50 |
| 1vsn | TRP26 | -0.55 | 1.70 | 1.15 | -1.70 | -0.55 |
| 1vsn | GLY66 | -0.69 | -5.65 | -6.34 | 4.55 | -1.79 |
| 1vsn | TYR67 | -1.22 | -1.86 | -3.08 | 1.89 | -1.19 |
| 1vsn | MET68 | -0.37 | -0.62 | -0.99 | 0.65 | -0.33 |
| 1vsn | ALA133 | -0.59 | 1.31 | 0.72 | -1.23 | -0.51 |
| 1vsn | ASP135 | -0.03 | -28.63 | -28.66 | 28.35 | -0.31 |
| 1vsn | ALA1156 | -0.04 | -19.30 | -19.34 | 18.92 | -0.42 |
| 1vsn | ASN158 | -1.06 | -1.12 | -2.18 | 1.78 | -0.40 |
| 1vsn | HIS159 | -1.01 | -2.06 | -3.07 | 2.31 | -0.75 |
| 1vsn | ALA160 | -0.78 | -0.09 | -0.87 | -0.06 | -0.93 |
