Binding information for 1pi4_ligand_2_8.mol2(FDBF00182)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pi4_ligand_2_8.mol2 | 1pi4 | 1 | -6.07 | c1(ccccc1)CNC=O | 10 |
Structure and binding mode of 1pi4_ligand_2_8.mol2(FDBF00182)
Important binding residues for 1pi4_ligand_2_8.mol2(FDBF00182)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1pi4 | GLN120 | -0.61 | -1.09 | -1.7 | 1.29 | -0.41 |
| 1pi4 | ASN152 | -0.74 | -5.13 | -5.87 | 3.11 | -2.76 |
| 1pi4 | TYR221 | -1.31 | -0.03 | -1.34 | 0.29 | -1.05 |
| 1pi4 | ALA318 | -0.71 | -2.81 | -3.52 | 1.82 | -1.70 |
