PPIRE11650

Target Protein Information
Protein_Name Kallikrein-5
Protein_Sequence MATARPPWMWVLCALITALLLGVTEHVLANNDVSCDHPSNTVPSGSNQDLGAGAGEDARSDDSSSRIINGSDCDMHTQPWQAALLLRPNQLYCGAVLVHPQWLLTAAHCRKKVFRVRLGHYSLSPVYESGQQMFQGVKSIPHPGYSHPGHSNDLMLIKLNRRIRPTKDVRPINVSSHCPSAGTKCLVSGWGTTKSPQVHFPKVLQCLNISVLSQKRCEDAYPRQIDDTMFCAGDKAGRDSCQGDSGGPVVCNGSLQGLVSWGDYPCARPNRPGVYTNLCKFTKWIQETIQANS
Organism_Source Homo sapiens
Functional_Classification serine proteases
Cellular_Localization Extracellular
Gene_Names KLK5
UniProt_ID Q9Y337
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name Sunflower trypsin inhibitor-1-SFTI-1
Peptide_Sequence GRCTKSIPPICFPD
Peptide_Length 14
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O
Chemical_Modification None
Cyclization_Method Main chain-main chain cyclization; G1<->D14; amide bond; Side chain-side chain cyclization; C3<->C11; disulfide bond
Linear/Cyclic Cyclic
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1533.82
Aliphatic_Index 55.71429
Aromaticity 0.07143
Average_Rotatable_Bonds 3.14286
Charge_at_pH_7 0.87418
Isoelectric_Point 8.22969
Number_of_Hydrogen_Bond_Acceptors 22
Number_of_Hydrogen_Bond_Donors 21
Topological_Polar_Surface_Area 580.93000
X_logP_energy -5.71473
Interaction Information
Affinity IC50=300 nM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Tissue Kallikrein Inhibitors Based on the Sunflower Trypsin Inhibitor Scaffold - A Potential Therapeutic Intervention for Skin Diseases.
Release_Year 2016
PMID 27824929
DOI 10.1371/journal.pone.0166268