Binding information for 1pau_ligand_frag_13.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pau_ligand_frag_13.mol2 | 1pau | 1 | -5.90 | CC(=O)O | 4 |
Structure and binding mode of 1pau_ligand_frag_13.mol2(FDBF00004)
Important binding residues for 1pau_ligand_frag_13.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1pau | ARG179 | -0.39 | -52.03 | -52.42 | 42.76 | -9.66 |
| 1pau | SER236 | -0.48 | 2.80 | 2.32 | -2.85 | -0.53 |
| 1pau | GLN283 | -0.75 | -8.69 | -9.44 | 5.04 | -4.40 |
| 1pau | ALA284 | -0.52 | -1.65 | -2.17 | 1.53 | -0.65 |
| 1pau | ARG341 | 0.49 | -46.96 | -46.47 | 40.37 | -6.09 |
