Binding information for 2c5y_ligand_2_0.mol2(FDBF00268)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c5y_ligand_2_0.mol2 | 2c5y | 0.448276 | -6.76 | c1(ccccc1)C[n+]1c[nH]cn1 | 12 |
Structure and binding mode of 2c5y_ligand_2_0.mol2(FDBF00268)
Important binding residues for 2c5y_ligand_2_0.mol2(FDBF00268)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2c5y | GLY11 | -0.48 | -1.20 | -1.68 | 0.67 | -1.01 |
| 2c5y | GLY16 | -0.18 | -0.09 | -0.27 | -0.16 | -0.43 |
| 2c5y | VAL18 | -1.19 | -0.05 | -1.24 | -0.16 | -1.39 |
| 2c5y | ALA31 | -0.25 | -0.11 | -0.36 | 0.04 | -0.31 |
| 2c5y | PHE80 | -0.79 | -0.09 | -0.88 | 0.26 | -0.62 |
| 2c5y | ASN132 | -0.79 | 0.28 | -0.51 | -0.07 | -0.58 |
| 2c5y | LEU134 | -0.74 | 0.08 | -0.66 | -0.15 | -0.81 |
| 2c5y | ALA144 | -0.82 | -0.20 | -1.02 | -0.14 | -1.16 |
