PPIRE01287

Target Protein Information
Protein_Name C-X-C chemokine receptor type 4
Protein_Sequence MEGISIYTSDNYTEEMGSGDYDSMKEPCFREENANFNKIFLPTIYSIIFLTGIVGNGLVILVMGYQKKLRSMTDKYRLHLSVADLLFVITLPFWAVDAVANWYFGNFLCKAVHVIYTVNLYSSVLILAFISLDRYLAIVHATNSQRPRKLLAEKVVYVGVWIPALLLTIPDFIFANVSEADDRYICDRFYPNDLWVVVFQFQHIMVGLILPGIVILSCYCIIISKLSHSKGHQKRKALKTTVILILAFFACWLPYYIGISIDSFILLEIIKQGCEFENTVHKWISITEALAFFHCCLNPILYAFLGAKFKTSAQHALTSVSRGSSLKILSKGKRGGHSSVSTESESSSFHSS
Organism_Source Homo sapiens
Functional_Classification chemokines
Cellular_Localization extracellular
Gene_Names CXCR4
UniProt_ID P61073
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name p38-sY3
Peptide_Sequence GSMDYQVSSPIYDINYYTSEIPDVDTDYDYDLRS
Peptide_Length 34
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)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 4001.21
Aliphatic_Index 62.94118
Aromaticity 0.17647
Average_Rotatable_Bonds 3.61765
Charge_at_pH_7 -7.00222
Isoelectric_Point 3.33595
Number_of_Hydrogen_Bond_Acceptors 60
Number_of_Hydrogen_Bond_Donors 59
Topological_Polar_Surface_Area 1715.51000
X_logP_energy -17.70523
Interaction Information
Affinity KD=0.2 uM
Affinity_Assay NMR chemical shift titration
PDB_ID 2K05
Type Agonist
Structure
Reference Information
Document_Type Research Articles
Title Structural basis of CXCR4 sulfotyrosine recognition by the chemokine SDF-1/CXCL12.
Release_Year 2008
PMID 18799424
DOI 10.1126/scisignal.1160755