Binding information for 2c5y_ligand_frag_3.mol2(FDBF00790)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c5y_ligand_frag_3.mol2 | 2c5y | 1 | -5.95 | c1ncncc1 | 6 |
Structure and binding mode of 2c5y_ligand_frag_3.mol2(FDBF00790)
Important binding residues for 2c5y_ligand_frag_3.mol2(FDBF00790)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2c5y | ILE10 | -0.37 | -0.03 | -0.4 | -0.00 | -0.41 |
| 2c5y | VAL18 | -0.34 | -0.05 | -0.39 | -0.11 | -0.50 |
| 2c5y | ALA31 | -0.88 | -0.20 | -1.08 | 0.12 | -0.96 |
| 2c5y | PHE80 | -0.71 | 0.21 | -0.5 | -0.21 | -0.70 |
| 2c5y | PHE82 | -1.00 | -1.23 | -2.23 | 0.31 | -1.91 |
| 2c5y | LEU83 | -0.39 | -1.81 | -2.2 | 0.83 | -1.37 |
| 2c5y | LEU134 | -1.15 | -0.12 | -1.27 | 0.02 | -1.26 |
