Binding information for 2c5y_ligand_3_0.mol2(FDBF02966)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c5y_ligand_3_0.mol2 | 2c5y | 0.523438 | -7.89 | c1(ncncc1)c1cc(ccc1)C[n+]1c[nH]cn1 | 18 |
Structure and binding mode of 2c5y_ligand_3_0.mol2(FDBF02966)
Important binding residues for 2c5y_ligand_3_0.mol2(FDBF02966)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2c5y | ILE10 | -0.57 | -0.22 | -0.79 | 0.20 | -0.60 |
| 2c5y | GLY11 | -0.50 | -1.17 | -1.67 | 0.65 | -1.01 |
| 2c5y | GLY16 | -0.19 | -0.11 | -0.3 | -0.15 | -0.44 |
| 2c5y | VAL18 | -1.49 | -0.16 | -1.65 | -0.14 | -1.79 |
| 2c5y | ALA31 | -1.08 | -0.35 | -1.43 | 0.27 | -1.17 |
| 2c5y | PHE80 | -1.42 | 0.12 | -1.3 | 0.05 | -1.26 |
| 2c5y | PHE82 | -1.06 | -1.22 | -2.28 | 0.34 | -1.94 |
| 2c5y | LEU83 | -0.35 | -1.85 | -2.2 | 0.88 | -1.32 |
| 2c5y | ASN132 | -0.83 | 0.36 | -0.47 | -0.11 | -0.59 |
| 2c5y | LEU134 | -1.81 | -0.09 | -1.9 | -0.02 | -1.93 |
| 2c5y | ALA144 | -1.00 | 0.03 | -0.97 | -0.28 | -1.24 |
