PPIRE17189

Target Protein Information
Protein_Name Insulin
Protein_Sequence MALWTRLRPLLALLALWPPPPARAFVNQHLCGSHLVEALYLVCGERGFFYTPKARREVEGPQVGALELAGGPGAGGLEGPPQKRGIVEQCCASVCSLYQLENYCN
Organism_Source Bos taurus
Functional_Classification Peptide hormones
Cellular_Localization Extracellular
Gene_Names INS
UniProt_ID P01317
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name N-term-DITT-RYNGKVWWR
Peptide_Sequence DITTRYNGKVWWR
Peptide_Length 13
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O
Chemical_Modification None
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Acetyl
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1694.91
Aliphatic_Index 52.30769
Aromaticity 0.23077
Average_Rotatable_Bonds 4.00000
Charge_at_pH_7 1.99728
Isoelectric_Point 10.44646
Number_of_Hydrogen_Bond_Acceptors 22
Number_of_Hydrogen_Bond_Donors 28
Topological_Polar_Surface_Area 735.00000
X_logP_energy -5.28706
Interaction Information
Affinity KD=46.3 uM
Affinity_Assay Isothermal Titration Calorimetry
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title De Novo designed 13 mer hairpin-peptide arrests insulin and inhibits its aggregation: role of OH interactions between water and hydrophobic amino acids
Release_Year 2020
PMID 35497136
DOI 10.1039/d0ra00832j