Binding information for 3hvj_ligand_frag_6.mol2(FDBF02238)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hvj_ligand_frag_6.mol2 | 3hvj | 1 | -6.29 | [nH+]1c[nH]c2c1ncnc2 | 9 |
Structure and binding mode of 3hvj_ligand_frag_6.mol2(FDBF02238)
Important binding residues for 3hvj_ligand_frag_6.mol2(FDBF02238)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hvj | LEU108 | -0.30 | -0.29 | -0.59 | 0.17 | -0.43 |
| 3hvj | GLY109 | -0.55 | -0.07 | -0.62 | -0.05 | -0.67 |
| 3hvj | GLU133 | -1.15 | -2.34 | -3.49 | 2.36 | -1.14 |
| 3hvj | MET134 | -2.48 | -0.54 | -3.02 | 0.30 | -2.71 |
| 3hvj | GLY160 | -0.38 | -0.67 | -1.05 | 0.55 | -0.49 |
| 3hvj | ALA161 | -0.41 | -1.32 | -1.73 | 0.31 | -1.43 |
| 3hvj | SER162 | -0.15 | -1.52 | -1.67 | 0.51 | -1.16 |
| 3hvj | HIS185 | -1.09 | -0.09 | -1.18 | 0.34 | -0.84 |
| 3hvj | TRP186 | -1.57 | -1.45 | -3.02 | 1.35 | -1.67 |
