Binding information for 2pyn_ligand_2_0.mol2(FDBF00669)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pyn_ligand_2_0.mol2 | 2pyn | 0.947368 | -7.00 | C[N@H+]1[C@H](C(=O)N)C[C@H]2[C@H](CCCC2)C1 | 14 |
Structure and binding mode of 2pyn_ligand_2_0.mol2(FDBF00669)
Important binding residues for 2pyn_ligand_2_0.mol2(FDBF00669)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pyn | ILE50 | -0.77 | -0.46 | -1.23 | 0.35 | -0.89 |
| 2pyn | THR80 | -0.52 | 0.18 | -0.34 | -0.27 | -0.60 |
| 2pyn | VAL82 | -1.17 | -0.46 | -1.63 | 0.83 | -0.80 |
| 2pyn | ILE84 | -0.57 | 0.94 | 0.37 | -1.08 | -0.72 |
| 2pyn | ALA28 | -1.07 | 1.77 | 0.7 | -1.26 | -0.57 |
| 2pyn | ILE50 | -0.68 | 0.24 | -0.44 | -0.29 | -0.73 |
