PPIRE07636

Target Protein Information
Protein_Name Beta-secretase 1
Protein_Sequence MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK
Organism_Source Homo sapiens
Functional_Classification aspartic proteases
Cellular_Localization Plasma membrane
Gene_Names BACE1
UniProt_ID P56817
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name OM99-2
Peptide_Sequence EVNLAAEF
Peptide_Length 8
Peptide_SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=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 None
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 891.98
Aliphatic_Index 110.00000
Aromaticity 0.12500
Average_Rotatable_Bonds 3.50000
Charge_at_pH_7 -1.99847
Isoelectric_Point 3.61369
Number_of_Hydrogen_Bond_Acceptors 12
Number_of_Hydrogen_Bond_Donors 12
Topological_Polar_Surface_Area 384.71000
X_logP_energy -2.61850
Interaction Information
Affinity Ki=1 nM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID 1FKN
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Crystal structure of memapsin 2 (beta-secretase)in complex with an inhibitor OM00-3.
Release_Year 2002
PMID 12206667
DOI 10.1021/bi026232n