Binding information for 2piy_ligand_3_81.mol2(FDBF02158)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2piy_ligand_3_81.mol2 | 2piy | 1 | -5.56 | CCS(=O)(=O)NC | 7 |
Structure and binding mode of 2piy_ligand_3_81.mol2(FDBF02158)
Important binding residues for 2piy_ligand_3_81.mol2(FDBF02158)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2piy | HIS69 | -0.23 | 0.52 | 0.29 | -0.90 | -0.61 |
| 2piy | ARG71 | -0.70 | -6.84 | -7.54 | 6.31 | -1.23 |
| 2piy | GLU72 | -0.33 | 0.10 | -0.23 | -0.62 | -0.85 |
| 2piy | HIS196 | -0.10 | -0.04 | -0.14 | -0.36 | -0.51 |
