Binding information for 3hvi_ligand_frag_6.mol2(FDBF02238)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hvi_ligand_frag_6.mol2 | 3hvi | 1 | -6.30 | [nH+]1c[nH]c2c1ncnc2 | 9 |
Structure and binding mode of 3hvi_ligand_frag_6.mol2(FDBF02238)
Important binding residues for 3hvi_ligand_frag_6.mol2(FDBF02238)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hvi | LEU108 | -0.33 | -0.27 | -0.6 | 0.16 | -0.44 |
| 3hvi | GLY109 | -0.58 | -0.14 | -0.72 | 0.02 | -0.70 |
| 3hvi | GLU133 | -1.17 | -2.49 | -3.66 | 2.43 | -1.23 |
| 3hvi | MET134 | -2.19 | -1.02 | -3.21 | 0.58 | -2.63 |
| 3hvi | GLY160 | -0.39 | -0.56 | -0.95 | 0.41 | -0.54 |
| 3hvi | ALA161 | -0.64 | -1.15 | -1.79 | 0.33 | -1.46 |
| 3hvi | SER162 | -0.43 | -1.60 | -2.03 | 0.61 | -1.42 |
| 3hvi | HIS185 | -1.16 | -0.13 | -1.29 | 0.33 | -0.96 |
| 3hvi | TRP186 | -1.23 | -1.53 | -2.76 | 1.48 | -1.27 |
