PPIPT01368

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 BMS-561871
Peptide_Sequence NLTTYPYFIPLP
Peptide_Length 12
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O
Chemical_Modification None
Cyclization_Method None
Linear/Cyclic Cyclic
N-terminal_Modification Acetyl
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1438.69
Aliphatic_Index 97.50000
Aromaticity 0.25000
Average_Rotatable_Bonds 3.00000
Charge_at_pH_7 -0.00372
Isoelectric_point 6.08660
Number_of_Hydrogen_Bond_Acceptors 18
Number_of_Hydrogen_Bond_Donors 15
Topological_Polar_Surface_Area 481.06000
X_logP_energy -0.83570
Interaction Information
Affinity KD=61 nM
Affinity_Assay Isothermal Titration Calorimetry
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Patent
Title BETA SECRETASE EXOSITE BINDING PEPTIDES AND METHODS FOR IDENTIFYING BETA SECRETASE MODULATORS
Release_Year 2004
Patent_ID US20040121412A1