Binding information for 2pyn_ligand_3_15.mol2(FDBF00410)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pyn_ligand_3_15.mol2 | 2pyn | 1 | -7.21 | C([N@H+]1CC[C@H]2[C@H](CCCC2)C1)[C@H](C)O | 14 |
Structure and binding mode of 2pyn_ligand_3_15.mol2(FDBF00410)
Important binding residues for 2pyn_ligand_3_15.mol2(FDBF00410)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pyn | GLY27 | -0.62 | 0.68 | 0.06 | -2.09 | -2.03 |
| 2pyn | THR80 | -0.52 | 0.19 | -0.33 | -0.28 | -0.61 |
| 2pyn | VAL82 | -1.17 | -0.51 | -1.68 | 0.87 | -0.81 |
| 2pyn | ILE84 | -0.66 | 0.90 | 0.24 | -1.12 | -0.88 |
| 2pyn | GLY27 | -1.28 | -1.14 | -2.42 | 2.00 | -0.42 |
| 2pyn | ALA28 | -0.87 | 0.87 | 0 | -0.99 | -0.99 |
| 2pyn | ILE50 | -0.66 | 0.26 | -0.4 | -0.23 | -0.63 |
| 2pyn | ILE84 | -0.22 | 0.76 | 0.54 | -0.91 | -0.37 |
