PPIRE01344

Target Protein Information
Protein_Name Serine protease 1
Protein_Sequence MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
Organism_Source Bos taurus
Functional_Classification serine proteases
Cellular_Localization extracellular
Gene_Names PRSS1
UniProt_ID P00760
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name [ItA7-8]SFTI-1[1-14]
Peptide_Sequence GRCTKSIPAICFPD
Peptide_Length 14
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=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 Multi-point cyclization; G1<->D14; amide bond; C3<->C11; disulfide bond
Linear/Cyclic Cyclic
N-terminal_Modification Free
C-terminal_Modification None
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1507.79
Aliphatic_Index 62.85714
Aromaticity 0.07143
Average_Rotatable_Bonds 3.21429
Charge_at_pH_7 0.87418
Isoelectric_Point 8.22969
Number_of_Hydrogen_Bond_Acceptors 22
Number_of_Hydrogen_Bond_Donors 22
Topological_Polar_Surface_Area 589.72000
X_logP_energy -6.20103
Interaction Information
Affinity Ki=302 nM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Braces for the peptide backbone: insights into structure-activity relationships of protease inhibitor mimics with locked amide conformations.
Release_Year 2012
PMID 22374650
DOI 10.1002/anie.201108983