Binding information for 2pyn_ligand_2_43.mol2(FDBF07350)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pyn_ligand_2_43.mol2 | 2pyn | 0.75 | -6.33 | S(c1ccccc1)C | 8 |
Structure and binding mode of 2pyn_ligand_2_43.mol2(FDBF07350)
Important binding residues for 2pyn_ligand_2_43.mol2(FDBF07350)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pyn | GLY49 | -0.51 | -0.38 | -0.89 | 0.41 | -0.48 |
| 2pyn | ILE50 | -0.94 | -0.22 | -1.16 | 0.20 | -0.96 |
| 2pyn | LEU23 | -0.59 | 0.16 | -0.43 | 0.09 | -0.34 |
| 2pyn | PRO81 | -0.62 | -0.12 | -0.74 | 0.05 | -0.69 |
| 2pyn | VAL82 | -1.05 | 0.16 | -0.89 | -0.15 | -1.05 |
| 2pyn | ILE84 | -1.03 | 0.03 | -1 | -0.17 | -1.17 |
