Binding information for 2c5x_ligand_3_0.mol2(FDBF02971)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c5x_ligand_3_0.mol2 | 2c5x | 0.496296 | -7.75 | c1(cc(ccc1)c1ncncc1)C[n+]1c[nH]cn1 | 18 |
Structure and binding mode of 2c5x_ligand_3_0.mol2(FDBF02971)
Important binding residues for 2c5x_ligand_3_0.mol2(FDBF02971)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2c5x | ILE10 | -0.50 | 0.04 | -0.46 | 0.03 | -0.43 |
| 2c5x | GLY13 | -0.63 | -0.32 | -0.95 | 0.15 | -0.81 |
| 2c5x | VAL18 | -0.93 | 0.00 | -0.93 | -0.22 | -1.15 |
| 2c5x | PHE80 | -1.55 | 0.09 | -1.46 | 0.07 | -1.38 |
| 2c5x | PHE82 | -1.02 | -1.04 | -2.06 | 0.13 | -1.92 |
| 2c5x | LEU83 | -0.94 | -1.65 | -2.59 | 0.92 | -1.67 |
| 2c5x | LEU134 | -1.43 | 0.06 | -1.37 | -0.09 | -1.45 |
| 2c5x | ALA144 | -0.55 | 0.32 | -0.23 | -0.32 | -0.55 |
