Binding information for 4hbp_ligand_frag_0.mol2(FDBF01000)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hbp_ligand_frag_0.mol2 | 4hbp | 1 | -5.88 | C(=O)N1CC[NH2+]CC1 | 8 |
Structure and binding mode of 4hbp_ligand_frag_0.mol2(FDBF01000)
Important binding residues for 4hbp_ligand_frag_0.mol2(FDBF01000)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hbp | LYS142 | -0.05 | 6.70 | 6.65 | -7.42 | -0.77 |
| 4hbp | PHE194 | -0.95 | 0.46 | -0.49 | -1.25 | -1.74 |
| 4hbp | SER217 | -0.69 | 1.67 | 0.98 | -1.89 | -0.91 |
| 4hbp | ASP237 | -0.60 | -18.06 | -18.66 | 16.80 | -1.86 |
| 4hbp | ILE238 | -0.49 | -1.25 | -1.74 | -0.01 | -1.74 |
| 4hbp | GLY240 | -0.72 | -0.27 | -0.99 | 0.32 | -0.67 |
| 4hbp | PHE244 | -0.39 | 1.76 | 1.37 | -1.68 | -0.31 |
| 4hbp | ILE491 | -0.52 | -19.27 | -19.79 | 19.10 | -0.68 |
| 4hbp | VAL495 | -0.15 | -15.86 | -16.01 | 15.67 | -0.33 |
