PPIRE00554

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 AR5
Peptide_Sequence lgaswhrpdkkXKRKGDIRQAHC
Peptide_Length 23
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CS)C(=O)O
Chemical_Modification X12=6-Aminohexanoic acid
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification Amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 2645.04
Aliphatic_Index 42.60870
Aromaticity 0.04348
Average_Rotatable_Bonds 3.95652
Charge_at_pH_7 5.11753
Isoelectric_Point 11.20016
Number_of_Hydrogen_Bond_Acceptors 38
Number_of_Hydrogen_Bond_Donors 44
Topological_Polar_Surface_Area 1195.58000
X_logP_energy -13.30529
Interaction Information
Affinity IC50=25 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