Binding information for 3cyx_ligand_2_75.mol2(FDBF00665)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cyx_ligand_2_75.mol2 | 3cyx | 0.921053 | -7.04 | C[N@H+]1[C@@H](C[C@@H]2CCCC[C@@H]2C1)C(=O)N | 14 |
Structure and binding mode of 3cyx_ligand_2_75.mol2(FDBF00665)
Important binding residues for 3cyx_ligand_2_75.mol2(FDBF00665)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cyx | VAL50 | -0.57 | -0.47 | -1.04 | 0.25 | -0.79 |
| 3cyx | THR80 | -0.50 | 0.27 | -0.23 | -0.22 | -0.46 |
| 3cyx | PRO81 | -0.60 | 1.27 | 0.67 | -1.10 | -0.43 |
| 3cyx | VAL82 | -1.43 | -0.61 | -2.04 | 1.04 | -1.00 |
| 3cyx | ILE84 | -0.42 | 1.02 | 0.6 | -1.21 | -0.61 |
| 3cyx | ALA28 | -1.04 | 1.85 | 0.81 | -1.34 | -0.53 |
| 3cyx | VAL50 | -1.60 | 0.73 | -0.87 | -0.79 | -1.66 |
