PPIRE09108

Target Protein Information
Protein_Name Cathepsin E
Protein_Sequence MKTLLLLLLVLLELGEAQGSLHRVPLRRHPSLKKKLRARSQLSEFWKSHNLDMIQFTESCSMDQSAKEPLINYLDMEYFGTISIGSPPQNFTVIFDTGSSNLWVPSVYCTSPACKTHSRFQPSQSSTYSQPGQSFSIQYGTGSLSGIIGADQVSVEGLTVVGQQFGESVTEPGQTFVDAEFDGILGLGYPSLAVGGVTPVFDNMMAQNLVDLPMFSVYMSSNPEGGAGSELIFGGYDHSHFSGSLNWVPVTKQAYWQIALDNIQVGGTVMFCSEGCQAIVDTGTSLITGPSDKIKQLQNAIGAAPVDGEYAVECANLNVMPDVTFTINGVPYTLSPTAYTLLDFVDGMQFCSSGFQGLDIHPPAGPLWILGDVFIRQFYSVFDRGNNRVGLAPAVP
Organism_Source Homo sapiens
Functional_Classification proteases
Cellular_Localization Lysosome
Gene_Names CTSE
UniProt_ID P14091
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name symplocin A
Peptide_Sequence XXYSXVGXP
Peptide_Length 9
Peptide_SMILES CC(C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CN)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O
Chemical_Modification X1=N,N-dimethylisoleucine; X2=2-hydroxy-3-methylbutanoyl (valic acid); X5=4-amino-3-hydroxy-6-methylheptanoic acid (statine); X8=N-methylphenylalanine
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification N,N-Dimethyl
C-terminal_Modification methyl ester
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 749.78
Aliphatic_Index 32.22222
Aromaticity 0.11111
Average_Rotatable_Bonds 2.22222
Charge_at_pH_7 -0.00287
Isoelectric_Point 6.09320
Number_of_Hydrogen_Bond_Acceptors 12
Number_of_Hydrogen_Bond_Donors 11
Topological_Polar_Surface_Area 327.79000
X_logP_energy -5.46350
Interaction Information
Affinity IC50=300 pM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Symplocin A, a linear peptide from the Bahamian cyanobacterium Symploca sp. Configurational analysis of N,N-dimethylamino acids by chiral-phase HPLC of naphthacyl esters.
Release_Year 2012
PMID 22360587
DOI 10.1021/np200861n