PPIRE11654

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 SFTI-TCTR
Peptide_Sequence GTCTRSIPPICNPN
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](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O
Chemical_Modification None
Cyclization_Method Multi-point cyclization; G1<->N14; amide bond; C3<->C11; disulfide bond
Linear/Cyclic Cyclic
N-terminal_Modification None
C-terminal_Modification None
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1472.70
Aliphatic_Index 55.71429
Aromaticity 0.00000
Average_Rotatable_Bonds 2.92857
Charge_at_pH_7 0.87403
Isoelectric_Point 8.23141
Number_of_Hydrogen_Bond_Acceptors 23
Number_of_Hydrogen_Bond_Donors 22
Topological_Polar_Surface_Area 624.02000
X_logP_energy -9.42953
Interaction Information
Affinity KD=0.7 nM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID 6BVH
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Potent, multi-target serine protease inhibition achieved by a simplified Beta-sheet motif.
Release_Year 2019
PMID 30668585
DOI 10.1371/journal.pone.0210842