PPIRE00499

Target Protein Information
Protein_Name Cholecystokinin receptor type A
Protein_Sequence MDVVDSLLVNGSNITPPCELGLENETLFCLDQPRPSKEWQPAVQILLYSLIFLLSVLGNTLVITVLIRNKRMRTVTNIFLLSLAVSDLMLCLFCMPFNLIPNLLKDFIFGSAVCKTTTYFMGTSVSVSTFNLVAISLERYGAICKPLQSRVWQTKSHALKVIAATWCLSFTIMTPYPIYSNLVPFTKNNNQTANMCRFLLPNDVMQQSWHTFLLLILFLIPGIVMMVAYGLISLELYQGIKFEASQKKSAKERKPSTTSSGKYEDSDGCYLQKTRPPRKLELRQLSTGSSSRANRIRSNSSAANLMAKKRVIRMLIVIVVLFFLCWMPIFSANAWRAYDTASAERRLSGTPISFILLLSYTSSCVNPIIYCFMNKRFRLGFMATFPCCPNPGPPGARGEVGEEEEGGTTGASLSRFSYSHMSASVPPQ
Organism_Source Homo sapiens
Functional_Classification G protein-coupled receptor
Cellular_Localization Plasma membrane
Gene_Names CCKAR
UniProt_ID P32238
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name Compound 45
Peptide_Sequence XXDXLGWXDX
Peptide_Length 10
Peptide_SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CN)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
Chemical_Modification X1=Gamma-Glutamic Acid, X2=(Oligoethylene Glycol)2, X4=Sulfotyrosine, X8=Norleucine, X10=N-methylphenylalanine
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification C18 Dicarboxylic Acid
C-terminal_Modification Amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 889.88
Aliphatic_Index 39.00000
Aromaticity 0.10000
Average_Rotatable_Bonds 2.70000
Charge_at_pH_7 -2.00112
Isoelectric_Point 3.49188
Number_of_Hydrogen_Bond_Acceptors 13
Number_of_Hydrogen_Bond_Donors 14
Topological_Polar_Surface_Area 415.61000
X_logP_energy -5.73060
Interaction Information
Affinity Ki=28 nM
Affinity_Assay Scintillation Proximity Assay (SPA)
PDB_ID None
Type Antagonist
Structure
Reference Information
Document_Type Research Articles
Title Structure-Activity Relationships and Characterization of Highly Selective, Long-Acting, Peptide-Based Cholecystokinin 1 Receptor Agonists.
Release_Year 2019
PMID 30624060
DOI 10.1021/acs.jmedchem.8b01558