Binding information for 3b65_ligand_1_3.mol2(FDBF03202)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b65_ligand_1_3.mol2 | 3b65 | 0.857143 | -6.95 | Oc1ccc(cc1)C#N | 9 |
Structure and binding mode of 3b65_ligand_1_3.mol2(FDBF03202)
Important binding residues for 3b65_ligand_1_3.mol2(FDBF03202)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3b65 | TRP741 | -2.13 | -0.62 | -2.75 | 0.97 | -1.79 |
| 3b65 | MET742 | -1.84 | -0.59 | -2.43 | 0.56 | -1.87 |
| 3b65 | HIS874 | -0.92 | -1.01 | -1.93 | 1.37 | -0.56 |
| 3b65 | MET895 | -1.27 | -1.26 | -2.53 | 0.60 | -1.94 |
| 3b65 | ILE898 | -0.66 | -0.01 | -0.67 | 0.15 | -0.51 |
| 3b65 | ILE899 | -0.76 | 0.40 | -0.36 | -0.34 | -0.69 |
| 3b65 | VAL903 | -0.69 | 0.05 | -0.64 | -0.05 | -0.69 |
