Binding information for 3b66_ligand_frag_4.mol2(FDBF02254)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b66_ligand_frag_4.mol2 | 3b66 | 1 | -6.89 | c1ccc(cc1)C#N | 8 |
Structure and binding mode of 3b66_ligand_frag_4.mol2(FDBF02254)
Important binding residues for 3b66_ligand_frag_4.mol2(FDBF02254)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3b66 | LEU704 | -0.47 | -1.01 | -1.48 | 0.91 | -0.57 |
| 3b66 | LEU707 | -1.02 | 0.46 | -0.56 | -0.42 | -0.97 |
| 3b66 | GLY708 | -0.50 | 0.29 | -0.21 | -0.41 | -0.61 |
| 3b66 | GLN711 | -0.99 | 0.13 | -0.86 | 0.36 | -0.50 |
| 3b66 | MET742 | -0.37 | -0.05 | -0.42 | 0.09 | -0.32 |
| 3b66 | MET745 | -1.89 | 0.95 | -0.94 | -0.69 | -1.64 |
| 3b66 | ARG752 | -0.15 | -4.92 | -5.07 | 4.48 | -0.60 |
| 3b66 | PHE764 | -1.32 | 0.51 | -0.81 | -0.41 | -1.22 |
