Binding information for 4ps1_ligand_frag_15.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ps1_ligand_frag_15.mol2 | 4ps1 | 1 | -5.96 | CC(=O)O | 4 |
Structure and binding mode of 4ps1_ligand_frag_15.mol2(FDBF00004)
Important binding residues for 4ps1_ligand_frag_15.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ps1 | ARG260 | -0.28 | -51.45 | -51.73 | 41.97 | -9.76 |
| 4ps1 | SER316 | -0.49 | 2.99 | 2.5 | -2.89 | -0.39 |
| 4ps1 | GLN358 | -0.27 | -10.56 | -10.83 | 5.15 | -5.68 |
| 4ps1 | ALA359 | -0.48 | -1.79 | -2.27 | 1.66 | -0.61 |
| 4ps1 | ARG413 | -0.07 | -49.98 | -50.05 | 41.02 | -9.03 |
| 4ps1 | THR419 | -0.29 | -2.27 | -2.56 | 1.93 | -0.64 |
