Binding information for 2pyn_ligand_3_0.mol2(FDBF00402)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pyn_ligand_3_0.mol2 | 2pyn | 1 | -8.33 | C[N@H+]1[C@H](C(=O)NC(C)(C)C)C[C@H]2[C@H](CCCC2)C1 | 18 |
Structure and binding mode of 2pyn_ligand_3_0.mol2(FDBF00402)
Important binding residues for 2pyn_ligand_3_0.mol2(FDBF00402)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pyn | THR80 | -0.52 | 0.19 | -0.33 | -0.27 | -0.60 |
| 2pyn | VAL82 | -1.18 | -0.44 | -1.62 | 0.82 | -0.80 |
| 2pyn | ILE84 | -0.58 | 0.92 | 0.34 | -1.06 | -0.72 |
| 2pyn | ALA28 | -1.51 | 1.71 | 0.2 | -0.90 | -0.70 |
| 2pyn | VAL32 | -0.52 | -14.19 | -14.71 | 14.26 | -0.46 |
| 2pyn | ILE47 | -0.71 | 0.98 | 0.27 | -0.76 | -0.49 |
| 2pyn | ILE50 | -0.71 | 0.16 | -0.55 | -0.20 | -0.75 |
| 2pyn | ILE84 | -0.60 | 0.68 | 0.08 | -0.66 | -0.58 |
