Binding information for 3cyx_ligand_1_0.mol2(FDBF02775)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cyx_ligand_1_0.mol2 | 3cyx | 1 | -6.56 | n1c(ccc2ccccc12)C(=O)N | 13 |
Structure and binding mode of 3cyx_ligand_1_0.mol2(FDBF02775)
Important binding residues for 3cyx_ligand_1_0.mol2(FDBF02775)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cyx | ALA28 | -0.53 | -1.54 | -2.07 | 0.70 | -1.38 |
| 3cyx | ASP29 | -1.14 | 1.02 | -0.12 | -1.08 | -1.20 |
| 3cyx | GLY49 | -0.87 | -0.43 | -1.3 | 0.52 | -0.78 |
| 3cyx | PRO81 | -1.09 | -0.23 | -1.32 | 0.20 | -1.11 |
| 3cyx | VAL82 | -0.82 | 0.02 | -0.8 | -0.06 | -0.86 |
