PPIRE11503

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 P10-P4 StatVal
Peptide_Sequence KTEEISEVNXVAEF
Peptide_Length 14
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
Chemical_Modification X10=statine
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1551.67
Aliphatic_Index 76.42857
Aromaticity 0.07143
Average_Rotatable_Bonds 3.78571
Charge_at_pH_7 -2.99521
Isoelectric_Point 3.81972
Number_of_Hydrogen_Bond_Acceptors 23
Number_of_Hydrogen_Bond_Donors 23
Topological_Polar_Surface_Area 700.39000
X_logP_energy -7.21050
Interaction Information
Affinity Ki=40 nM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID 1XN2
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Structural locations and functional roles of new subsites S5, S6, and S7 in memapsin 2 (beta-secretase).
Release_Year 2005
PMID 15628850
DOI 10.1021/bi048106k