PPIRE14804

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 cyclo(Lys20-Glu24)-sdf-(1-31)-NH2
Peptide_Sequence KPVSLSYSGIPVQEVIRELKELNAKEALKHGGGGSDSKNQVDV
Peptide_Length 43
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)O
Chemical_Modification None
Cyclization_Method Main chain-main chain cyclization; K20<->E24; other bonds
Linear/Cyclic Cyclic
N-terminal_Modification Free
C-terminal_Modification amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 5267.06
Aliphatic_Index 97.45098
Aromaticity 0.01961
Average_Rotatable_Bonds 3.54902
Charge_at_pH_7 1.03081
Isoelectric_Point 8.51393
Number_of_Hydrogen_Bond_Acceptors 77
Number_of_Hydrogen_Bond_Donors 76
Topological_Polar_Surface_Area 2221.89000
X_logP_energy -25.52793
Interaction Information
Affinity IC50=225.8 nM
Affinity_Assay radioligand competition binding assay
PDB_ID None
Type Agonist
Structure
Reference Information
Document_Type Research Articles
Title C-terminal cyclization of an SDF-1 small peptide analogue dramatically increases receptor affinity and activation of the CXCR4 receptor.
Release_Year 2002
PMID 11985470
DOI 10.1021/jm0104015