Binding information for 2pyn_ligand_4_179.mol2(FDBF00413)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pyn_ligand_4_179.mol2 | 2pyn | 1 | -5.75 | SCC[C@@H](C)O | 6 |
Structure and binding mode of 2pyn_ligand_4_179.mol2(FDBF00413)
Important binding residues for 2pyn_ligand_4_179.mol2(FDBF00413)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pyn | GLY27 | -0.75 | 0.27 | -0.48 | -1.59 | -2.07 |
| 2pyn | GLY49 | -0.19 | -0.43 | -0.62 | 0.18 | -0.43 |
| 2pyn | ILE50 | -0.66 | -0.10 | -0.76 | 0.16 | -0.61 |
| 2pyn | GLY27 | -0.51 | 0.24 | -0.27 | -0.78 | -1.06 |
| 2pyn | ALA28 | -0.59 | -0.08 | -0.67 | 0.11 | -0.56 |
| 2pyn | ILE84 | -0.79 | 0.01 | -0.78 | -0.23 | -1.01 |
