Binding information for 3b65_ligand_frag_4.mol2(FDBF02254)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b65_ligand_frag_4.mol2 | 3b65 | 1 | -7.01 | c1ccc(cc1)C#N | 8 |
Structure and binding mode of 3b65_ligand_frag_4.mol2(FDBF02254)
Important binding residues for 3b65_ligand_frag_4.mol2(FDBF02254)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3b65 | TRP741 | -2.06 | -0.60 | -2.66 | 0.99 | -1.68 |
| 3b65 | MET742 | -1.72 | -0.76 | -2.48 | 0.71 | -1.77 |
| 3b65 | HIS874 | -0.91 | -1.04 | -1.95 | 1.39 | -0.56 |
| 3b65 | MET895 | -1.14 | -0.10 | -1.24 | 0.01 | -1.23 |
| 3b65 | ILE898 | -0.65 | -0.64 | -1.29 | 0.74 | -0.55 |
| 3b65 | ILE899 | -0.73 | 0.31 | -0.42 | -0.26 | -0.68 |
| 3b65 | VAL903 | -0.69 | 0.01 | -0.68 | -0.01 | -0.70 |
