Binding information for 2piy_ligand_2_34.mol2(FDBF01628)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2piy_ligand_2_34.mol2 | 2piy | 1 | -6.01 | [S](O)(O)NCC(C)C | 8 |
Structure and binding mode of 2piy_ligand_2_34.mol2(FDBF01628)
Important binding residues for 2piy_ligand_2_34.mol2(FDBF01628)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2piy | HIS69 | -0.22 | -17.62 | -17.84 | 16.73 | -1.11 |
| 2piy | GLU72 | -0.47 | -40.84 | -41.31 | 39.17 | -2.15 |
| 2piy | HIS196 | -0.20 | -0.52 | -0.72 | -0.07 | -0.80 |
| 2piy | SER197 | -0.63 | -2.48 | -3.11 | 2.49 | -0.62 |
| 2piy | ILE247 | -0.31 | 0.43 | 0.12 | -0.49 | -0.37 |
| 2piy | PHE279 | -0.16 | -13.57 | -13.73 | 13.33 | -0.40 |
