Binding information for 1pq6_ligand_5_825.mol2(FDBF00634)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pq6_ligand_5_825.mol2 | 1pq6 | 1 | -5.38 | OCCC[NH2+]C | 6 |
Structure and binding mode of 1pq6_ligand_5_825.mol2(FDBF00634)
Important binding residues for 1pq6_ligand_5_825.mol2(FDBF00634)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1pq6 | PHE271 | -1.18 | -2.11 | -3.29 | 2.37 | -0.92 |
| 1pq6 | THR272 | -0.27 | -1.20 | -1.47 | 1.07 | -0.40 |
| 1pq6 | LEU274 | -1.23 | 1.31 | 0.08 | -1.40 | -1.32 |
| 1pq6 | ALA275 | -0.99 | 1.58 | 0.59 | -1.34 | -0.75 |
| 1pq6 | MET312 | -0.42 | 0.56 | 0.14 | -0.58 | -0.43 |
| 1pq6 | PHE329 | -1.01 | -0.24 | -1.25 | -0.19 | -1.45 |
