Binding information for 3hvi_ligand_frag_1.mol2(FDBF00203)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hvi_ligand_frag_1.mol2 | 3hvi | 1 | -6.72 | c1ccc(c(c1)O)O | 8 |
Structure and binding mode of 3hvi_ligand_frag_1.mol2(FDBF00203)
Important binding residues for 3hvi_ligand_frag_1.mol2(FDBF00203)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hvi | TRP81 | -0.58 | 0.75 | 0.17 | -0.57 | -0.39 |
| 3hvi | MET83 | -1.75 | 0.09 | -1.66 | 0.02 | -1.63 |
| 3hvi | ASP184 | -0.50 | 5.23 | 4.73 | -8.02 | -3.28 |
| 3hvi | HIS185 | -0.14 | 0.74 | 0.6 | -0.98 | -0.38 |
| 3hvi | ASP212 | -0.47 | 3.30 | 2.83 | -5.72 | -2.89 |
| 3hvi | ASN213 | 0.10 | 3.06 | 3.16 | -4.22 | -1.05 |
| 3hvi | PRO217 | -1.01 | -0.30 | -1.31 | 0.27 | -1.04 |
| 3hvi | GLU242 | 3.61 | -15.83 | -12.22 | 7.90 | -4.32 |
