Binding information for 3cyx_ligand_3_233.mol2(FDBF00410)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cyx_ligand_3_233.mol2 | 3cyx | 1 | -7.36 | C([N@H+]1CC[C@@H]2CCCC[C@@H]2C1)[C@H](C)O | 14 |
Structure and binding mode of 3cyx_ligand_3_233.mol2(FDBF00410)
Important binding residues for 3cyx_ligand_3_233.mol2(FDBF00410)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cyx | GLY27 | -0.65 | 0.18 | -0.47 | -1.56 | -2.02 |
| 3cyx | ALA28 | -0.62 | 0.81 | 0.19 | -0.60 | -0.41 |
| 3cyx | THR80 | -0.51 | 0.27 | -0.24 | -0.23 | -0.47 |
| 3cyx | PRO81 | -0.60 | 1.34 | 0.74 | -1.19 | -0.45 |
| 3cyx | VAL82 | -1.43 | -0.65 | -2.08 | 1.05 | -1.03 |
| 3cyx | ILE84 | -0.51 | 0.93 | 0.42 | -1.25 | -0.84 |
| 3cyx | GLY27 | -1.34 | -0.85 | -2.19 | 1.38 | -0.82 |
| 3cyx | ALA28 | -0.82 | 1.01 | 0.19 | -1.11 | -0.92 |
| 3cyx | VAL50 | -1.59 | 1.50 | -0.09 | -1.49 | -1.58 |
| 3cyx | ILE84 | -0.27 | 0.74 | 0.47 | -0.88 | -0.40 |
