PPIRE01272

Target Protein Information
Protein_Name Beta-secretase 1
Protein_Sequence MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK
Organism_Source Homo sapiens
Functional_Classification Aspartic protease
Cellular_Localization Plasma membrane
Gene_Names BACE1
UniProt_ID P56817
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name Compound 13
Peptide_Sequence XFXSSX
Peptide_Length 6
Peptide_SMILES NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)O
Chemical_Modification X3=phenylstatine; X5=gamma-amino-beta-hydroxy acid (Ahppa); N-methyl-sulfonamide at Gln
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification proline methyl ester
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 510.50
Aliphatic_Index 0.00000
Aromaticity 0.16667
Average_Rotatable_Bonds 2.50000
Charge_at_pH_7 -0.00202
Isoelectric_Point 6.10000
Number_of_Hydrogen_Bond_Acceptors 9
Number_of_Hydrogen_Bond_Donors 9
Topological_Polar_Surface_Area 249.28000
X_logP_energy -5.05620
Interaction Information
Affinity IC50=10 nM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Cyanobacterial peptides as a prototype for the design of potent Beta-secretase inhibitors and the development of selective chemical probes for other aspartic proteases.
Release_Year 2012
PMID 23181502
DOI 10.1021/jm301630s