Binding information for 3b65_ligand_2_5.mol2(FDBF03203)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b65_ligand_2_5.mol2 | 3b65 | 0.805556 | -6.98 | COc1ccc(cc1)C#N | 10 |
Structure and binding mode of 3b65_ligand_2_5.mol2(FDBF03203)
Important binding residues for 3b65_ligand_2_5.mol2(FDBF03203)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3b65 | TRP741 | -2.14 | -0.60 | -2.74 | 0.99 | -1.75 |
| 3b65 | MET742 | -1.97 | -0.50 | -2.47 | 0.52 | -1.95 |
| 3b65 | HIS874 | -0.94 | -1.14 | -2.08 | 1.49 | -0.59 |
| 3b65 | MET895 | -1.59 | -0.31 | -1.9 | 0.29 | -1.61 |
| 3b65 | ILE898 | -0.66 | -0.74 | -1.4 | 0.89 | -0.52 |
| 3b65 | ILE899 | -0.82 | 0.32 | -0.5 | -0.25 | -0.75 |
| 3b65 | VAL903 | -0.70 | 0.02 | -0.68 | -0.02 | -0.69 |
