PPIRE01299

Target Protein Information
Protein_Name Kallikrein-4
Protein_Sequence MATAGNPWGWFLGYLILGVAGSLVSGSCSQIINGEDCSPHSQPWQAALVMENELFCSGVLVHPQWVLSAAHCFQNSYTIGLGLHSLEADQEPGSQMVEASLSVRHPEYNRPLLANDLMLIKLDESVSESDTIRSISIASQCPTAGNSCLVSGWGLLANGRMPTVLQCVNVSVVSEEVCSKLYDPLYHPSMFCAGGGHDQKDSCNGDSGGPLICNGYLQGLVSFGKAPCGQVGVPGVYTNLCKFTEWIEKTVQAS
Organism_Source Homo sapiens
Functional_Classification serine proteases
Cellular_Localization extracellular
Gene_Names KLK4
UniProt_ID Q9Y5K2
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name SFTI-FCQR(Asn14)
Peptide_Sequence GFCQRSIPPICFTN
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](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)O
Chemical_Modification None
Cyclization_Method Main chain-main chain cyclization; G1<->N14; amide bond; Side chain-side chain cyclization; C3<->C11; disulfide bond
Linear/Cyclic Cyclic
N-terminal_Modification Free
C-terminal_Modification None
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1582.86
Aliphatic_Index 55.71429
Aromaticity 0.14286
Average_Rotatable_Bonds 3.28571
Charge_at_pH_7 0.87403
Isoelectric_Point 8.23141
Number_of_Hydrogen_Bond_Acceptors 22
Number_of_Hydrogen_Bond_Donors 22
Topological_Polar_Surface_Area 612.58000
X_logP_energy -6.44103
Interaction Information
Affinity Ki=0.04 nM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID 4KEL
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title KLK4 Inhibition by Cyclic and Acyclic Peptides: Structural and Dynamical Insights into Standard-Mechanism Protease Inhibitors.
Release_Year 2019
PMID 31058493
DOI 10.1021/acs.biochem.9b00191