Binding information for 2xnp_ligand_2_22.mol2(FDBF00369)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xnp_ligand_2_22.mol2 | 2xnp | 0.536082 | -6.83 | O([C@@H]1CC[N@@H+](CC1)C)c1ccc2[nH]c[nH+]c2c1 | 17 |
Structure and binding mode of 2xnp_ligand_2_22.mol2(FDBF00369)
Important binding residues for 2xnp_ligand_2_22.mol2(FDBF00369)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xnp | ILE14 | -1.83 | -0.48 | -2.31 | 0.49 | -1.82 |
| 2xnp | VAL35 | -0.93 | 0.20 | -0.73 | -0.29 | -1.02 |
| 2xnp | GLU87 | -0.16 | -15.42 | -15.58 | 14.82 | -0.76 |
| 2xnp | GLU90 | -1.08 | -22.92 | -24 | 23.44 | -0.57 |
| 2xnp | GLY91 | -0.58 | -0.24 | -0.82 | 0.49 | -0.33 |
| 2xnp | GLY92 | -1.50 | 0.70 | -0.8 | -1.17 | -1.96 |
| 2xnp | PHE148 | -1.01 | 1.21 | 0.2 | -0.88 | -0.68 |
