Binding information for 3bel_ligand_frag_0.mol2(FDBF00378)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bel_ligand_frag_0.mol2 | 3bel | 1 | -6.78 | c1cc(ccc1)F | 7 |
Structure and binding mode of 3bel_ligand_frag_0.mol2(FDBF00378)
Important binding residues for 3bel_ligand_frag_0.mol2(FDBF00378)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bel | MET766 | -1.13 | 0.07 | -1.06 | 0.12 | -0.94 |
| 3bel | CYS775 | -0.73 | -1.31 | -2.04 | 1.34 | -0.70 |
| 3bel | ARG776 | -0.55 | -0.53 | -1.08 | 0.61 | -0.48 |
| 3bel | LEU777 | -1.02 | 0.13 | -0.89 | -0.11 | -1.00 |
| 3bel | THR854 | -0.91 | 0.28 | -0.63 | 0.02 | -0.61 |
| 3bel | ASP855 | -1.10 | -1.19 | -2.29 | 1.27 | -1.02 |
| 3bel | PHE856 | -1.50 | -1.09 | -2.59 | 1.55 | -1.03 |
| 3bel | LEU858 | -0.39 | 0.16 | -0.23 | -0.14 | -0.36 |
