PPIRE11189

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 OM03-4
Peptide_Sequence REWWSEVNXAAEF
Peptide_Length 13
Peptide_SMILES CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Chemical_Modification X9=hydroxylethylene isostere
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1580.68
Aliphatic_Index 37.69231
Aromaticity 0.23077
Average_Rotatable_Bonds 3.69231
Charge_at_pH_7 -1.99669
Isoelectric_Point 3.98005
Number_of_Hydrogen_Bond_Acceptors 20
Number_of_Hydrogen_Bond_Donors 24
Topological_Polar_Surface_Area 681.22000
X_logP_energy -5.04083
Interaction Information
Affinity Ki=0.03 nM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID 1XN3
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