Binding information for 3cyx_ligand_3_285.mol2(FDBF00402)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cyx_ligand_3_285.mol2 | 3cyx | 1 | -8.36 | C[N@H+]1[C@@H](C[C@@H]2CCCC[C@@H]2C1)C(=O)NC(C)(C)C | 18 |
Structure and binding mode of 3cyx_ligand_3_285.mol2(FDBF00402)
Important binding residues for 3cyx_ligand_3_285.mol2(FDBF00402)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cyx | VAL50 | -1.38 | -0.37 | -1.75 | 0.27 | -1.47 |
| 3cyx | THR80 | -0.51 | 0.26 | -0.25 | -0.21 | -0.45 |
| 3cyx | PRO81 | -0.61 | 1.23 | 0.62 | -1.06 | -0.44 |
| 3cyx | VAL82 | -1.44 | -0.59 | -2.03 | 1.02 | -1.00 |
| 3cyx | ILE84 | -0.43 | 1.00 | 0.57 | -1.19 | -0.61 |
| 3cyx | ALA28 | -1.54 | 1.77 | 0.23 | -1.10 | -0.88 |
| 3cyx | VAL32 | -0.49 | -14.15 | -14.64 | 14.31 | -0.33 |
| 3cyx | ILE47 | -0.94 | 1.18 | 0.24 | -1.03 | -0.79 |
| 3cyx | VAL50 | -1.64 | 0.68 | -0.96 | -0.68 | -1.64 |
| 3cyx | ILE84 | -0.78 | 0.57 | -0.21 | -0.60 | -0.81 |
