PPIRE09700

Target Protein Information
Protein_Name Procathepsin L
Protein_Sequence MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
Organism_Source Homo sapiens
Functional_Classification cysteine proteases
Cellular_Localization Lysosome
Gene_Names CTSL
UniProt_ID P07711
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name RS3A
Peptide_Sequence XHLFRSAAAX
Peptide_Length 10
Peptide_SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)O
Chemical_Modification Thioamide at P1; X1=7-methoxycoumarin-4-yl-alanine; X10=7-methoxycoumarin-4-yl-alanine
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification 7-Methoxycoumarin-4-Yl-Alanine
C-terminal_Modification 7-methoxycoumarin-4-yl-alanine
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 986.10
Aliphatic_Index 69.00000
Aromaticity 0.10000
Average_Rotatable_Bonds 3.00000
Charge_at_pH_7 1.08889
Isoelectric_Point 10.55176
Number_of_Hydrogen_Bond_Acceptors 14
Number_of_Hydrogen_Bond_Donors 16
Topological_Polar_Surface_Area 436.03000
X_logP_energy -5.40583
Interaction Information
Affinity Ki=0.52 mM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Rational design of thioamide peptides as selective inhibitors of cysteine protease cathepsin L.
Release_Year 2021
PMID 35355937
DOI 10.1039/d1sc00785h