Binding information for 2c5y_ligand_1_3.mol2(FDBF01417)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c5y_ligand_1_3.mol2 | 2c5y | 1 | -6.20 | c1nc(ncc1)N | 7 |
Structure and binding mode of 2c5y_ligand_1_3.mol2(FDBF01417)
Important binding residues for 2c5y_ligand_1_3.mol2(FDBF01417)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2c5y | ILE10 | -0.54 | -0.18 | -0.72 | 0.13 | -0.60 |
| 2c5y | VAL18 | -0.38 | -0.15 | -0.53 | -0.06 | -0.59 |
| 2c5y | ALA31 | -0.96 | -0.33 | -1.29 | 0.23 | -1.06 |
| 2c5y | PHE80 | -0.71 | 0.23 | -0.48 | -0.23 | -0.71 |
| 2c5y | PHE82 | -1.28 | -1.51 | -2.79 | 0.62 | -2.16 |
| 2c5y | LEU83 | 1.19 | -5.52 | -4.33 | 1.76 | -2.57 |
| 2c5y | LEU134 | -1.31 | -0.02 | -1.33 | -0.09 | -1.42 |
