PPIRE08159

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 LY2510924
Peptide_Sequence FYXrXGeX
Peptide_Length 8
Peptide_SMILES N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O
Chemical_Modification X3=N6-isopropyllysine; X5=2-naphthylalanine; X8=N6-isopropyllysine
Cyclization_Method Main chain-side chain cyclization; E7<->F1; amide bond
Linear/Cyclic Cyclic
N-terminal_Modification None
C-terminal_Modification amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 841.88
Aliphatic_Index 0.00000
Aromaticity 0.25000
Average_Rotatable_Bonds 3.25000
Charge_at_pH_7 -0.00109
Isoelectric_Point 6.40331
Number_of_Hydrogen_Bond_Acceptors 12
Number_of_Hydrogen_Bond_Donors 14
Topological_Polar_Surface_Area 386.45000
X_logP_energy -4.36343
Interaction Information
Affinity Ki=0.0495 nM
Affinity_Assay radioligand binding assay
PDB_ID None
Type antagonist
Structure
Reference Information
Document_Type Research Articles
Title Identification of LY2510924, a novel cyclic peptide CXCR4 antagonist that exhibits antitumor activities in solid tumor and breast cancer metastatic models.
Release_Year 2014
PMID 25504752
DOI 10.1158/1535-7163.MCT-14-0850