Binding information for 2zjf_ligand_1_1.mol2(FDBF00869)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2zjf_ligand_1_1.mol2 | 2zjf | 1 | -7.51 | NC(=O)Nc1ccccc1 | 10 |
Structure and binding mode of 2zjf_ligand_1_1.mol2(FDBF00869)
Important binding residues for 2zjf_ligand_1_1.mol2(FDBF00869)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2zjf | PHE36 | -0.46 | -0.30 | -0.76 | 0.40 | -0.35 |
| 2zjf | ASP104 | -0.78 | -12.91 | -13.69 | 12.48 | -1.21 |
| 2zjf | TRP105 | -2.99 | -0.22 | -3.21 | 1.00 | -2.21 |
| 2zjf | VAL129 | -0.60 | -0.75 | -1.35 | 0.94 | -0.41 |
| 2zjf | ILE137 | -1.36 | -0.17 | -1.53 | -0.00 | -1.53 |
| 2zjf | GLN165 | -0.84 | 0.11 | -0.73 | -0.28 | -1.01 |
