PPIRE02874

Target Protein Information
Protein_Name Transthyretin
Protein_Sequence MASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
Organism_Source Homo sapiens
Functional_Classification other
Cellular_Localization Extracellular
Gene_Names TTR
UniProt_ID P02766
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name Abeta(12-28)
Peptide_Sequence EVHHQKLVFFAEDVGSNKL
Peptide_Length 19
Peptide_SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(C)C)C(=O)O
Chemical_Modification None
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 2197.48
Aliphatic_Index 92.10526
Aromaticity 0.10526
Average_Rotatable_Bonds 3.89474
Charge_at_pH_7 -0.81679
Isoelectric_Point 6.50310
Number_of_Hydrogen_Bond_Acceptors 30
Number_of_Hydrogen_Bond_Donors 30
Topological_Polar_Surface_Area 914.83000
X_logP_energy -7.15130
Interaction Information
Affinity KD=0.81 uM
Affinity_Assay Isothermal titration calorimetry
PDB_ID None
Type Affinity ligand
Structure
Reference Information
Document_Type Research Articles
Title Calorimetric Studies of Binary and Ternary Molecular Interactions between Transthyretin, ABeta Peptides, and Small-Molecule Chaperones toward an Alternative Strategy for Alzheimer's Disease Drug Discovery.
Release_Year 2020
PMID 32124607
DOI 10.1021/acs.jmedchem.9b01970