PPIRE05444
Target Protein Information
| Protein_Name | Beta-secretase 1 |
|---|---|
| Protein_Sequence | MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK |
| Organism_Source | Homo sapiens |
| Functional_Classification | aspartic proteases |
| Cellular_Localization | Extracellular |
| Gene_Names | BACE1 |
| UniProt_ID | P56817 |
| Protein-Protein Interaction Networks | |
Peptide Basic Information
| Peptide_Name | S-17 |
|---|---|
| Peptide_Sequence | EIXXX |
| Peptide_Length | 5 |
| Peptide_SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)O |
| Chemical_Modification | X3=thiophen-2-yl; X4=hydroxymethylcarbonyl; X5=norvaline |
| Cyclization_Method | None |
| Linear/Cyclic | Linear |
| N-terminal_Modification | Free |
| C-terminal_Modification | Free |
| Amino_Acid_Distribution | |
|
|
|
Peptide Physicochemical
| Molecular_Weight | 431.45 |
|---|---|
| Aliphatic_Index | 78.00000 |
| Aromaticity | 0.00000 |
| Average_Rotatable_Bonds | 2.80000 |
| Charge_at_pH_7 | -1.00024 |
| Isoelectric_Point | 3.84998 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 7 |
| Number_of_Hydrogen_Bond_Donors | 7 |
| Topological_Polar_Surface_Area | 217.02000 |
| X_logP_energy | -2.85740 |
Interaction Information
| Affinity | IC50=870 uM |
|---|---|
| Affinity_Assay | Enzyme Inhibition Kinetics |
| PDB_ID | None |
| Type | Inhibitor |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | Evaluation of transition-state mimics in a superior BACE1 cleavage sequence as peptide-mimetic BACE1 inhibitors. |
| Release_Year | 2015 |
| PMID | 26264846 |
| DOI | 10.1016/j.bmc.2015.07.023 |