Binding information for 3b5r_ligand_frag_4.mol2(FDBF02254)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b5r_ligand_frag_4.mol2 | 3b5r | 1 | -6.91 | c1ccc(cc1)C#N | 8 |
Structure and binding mode of 3b5r_ligand_frag_4.mol2(FDBF02254)
Important binding residues for 3b5r_ligand_frag_4.mol2(FDBF02254)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3b5r | LEU704 | -0.89 | -0.91 | -1.8 | 0.81 | -0.98 |
| 3b5r | LEU707 | -0.90 | 0.52 | -0.38 | -0.44 | -0.81 |
| 3b5r | GLY708 | -0.36 | 0.28 | -0.08 | -0.37 | -0.45 |
| 3b5r | GLN711 | -1.10 | -0.37 | -1.47 | 0.83 | -0.63 |
| 3b5r | MET745 | -1.94 | 1.08 | -0.86 | -0.72 | -1.58 |
| 3b5r | ARG752 | -0.14 | -5.31 | -5.45 | 4.78 | -0.66 |
| 3b5r | PHE764 | -1.39 | 0.57 | -0.82 | -0.44 | -1.27 |
