Binding information for 3hvi_ligand_2_13.mol2(FDBF05639)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hvi_ligand_2_13.mol2 | 3hvi | 1 | -5.52 | C(=O)NCC=C | 6 |
Structure and binding mode of 3hvi_ligand_2_13.mol2(FDBF05639)
Important binding residues for 3hvi_ligand_2_13.mol2(FDBF05639)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hvi | MET83 | -1.18 | -0.75 | -1.93 | 0.70 | -1.23 |
| 3hvi | ASP184 | -0.40 | -3.38 | -3.78 | 3.39 | -0.39 |
| 3hvi | HIS185 | -0.65 | 0.00 | -0.65 | -0.05 | -0.69 |
| 3hvi | TRP186 | -1.46 | -1.01 | -2.47 | 1.58 | -0.90 |
| 3hvi | ASN213 | -0.15 | -0.39 | -0.54 | -0.03 | -0.57 |
