PPIRE00558

Target Protein Information
Protein_Name C-X-C chemokine receptor type 4
Protein_Sequence MEGISIYTSDNYTEEMGSGDYDSMKEPCFREENANFNKIFLPTIYSIIFLTGIVGNGLVILVMGYQKKLRSMTDKYRLHLSVADLLFVITLPFWAVDAVANWYFGNFLCKAVHVIYTVNLYSSVLILAFISLDRYLAIVHATNSQRPRKLLAEKVVYVGVWIPALLLTIPDFIFANVSEADDRYICDRFYPNDLWVVVFQFQHIMVGLILPGIVILSCYCIIISKLSHSKGHQKRKALKTTVILILAFFACWLPYYIGISIDSFILLEIIKQGCEFENTVHKWISITEALAFFHCCLNPILYAFLGAKFKTSAQHALTSVSRGSSLKILSKGKRGGHSSVSTESESSSFHSS
Organism_Source Homo sapiens
Functional_Classification G protein-coupled receptor
Cellular_Localization Plasma membrane
Gene_Names CXCR4
UniProt_ID P61073
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name DV3kr
Peptide_Sequence lgaswhrpdkkr
Peptide_Length 12
Peptide_SMILES CC(C)C[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Chemical_Modification None
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification Amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1450.67
Aliphatic_Index 40.83333
Aromaticity 0.08333
Average_Rotatable_Bonds 3.91667
Charge_at_pH_7 3.08874
Isoelectric_Point 11.65090
Number_of_Hydrogen_Bond_Acceptors 20
Number_of_Hydrogen_Bond_Donors 24
Topological_Polar_Surface_Area 652.47000
X_logP_energy -6.12396
Interaction Information
Affinity IC50=39 nM
Affinity_Assay Antibody Competitive Binding Assay
PDB_ID None
Type Affinity ligand
Structure
Reference Information
Document_Type Research Articles
Title High affinity CXCR4 inhibitors generated by linking low affinity peptides.
Release_Year 2019
PMID 30978562
DOI 10.1016/j.ejmech.2019.03.056