PPIRE18323

Target Protein Information
Protein_Name Envelope glycoprotein gp160
Protein_Sequence MRVKGIRKNYQHLWRGGTLLLGMLMICSAVEKLWVTVYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPQEIVLENVTENFNMWKNNMVEQMHEDIISLWDQSLKPCVKLTPLCVTLHCTNLENATNTTSSNWKEMNRGEIKNCSFNVTTSIGNKMQKEYALFYKLDVVPIDNDNTSYNLINCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNDKKFNGSGPCINVSTVQCTHGIRPVVSTQLLLNGSLAEEGVVIRSENFTDNVKTIVVQLKESVEINCTRPNNNTRKSIPIGPGKAFYATGDIIGDIRQAHCNISGEKWNNTLKQIVTKLQAQFENKTIVFKQSSGGDPEIVMHSFNCGGEFFYCNSTQLFNSTWNNTIGPNNTNGTITLPCRIKQIINRWQEVGKAMYAPPIRGQIRCSSNITGLLLTRDGGREVSNTTEIFRPGGGDMRDNWRSELYKYKVVKIEPLGVAPTKAKRRVVQREKRAVTLGAVFLGFLGAAGSTMGAASLTLTVQARQLLSGIVQQQNNLLRAIEAQQHLLQLTVWGIKQLQARVLAVERYLKDQQLLGIWGCSGKLICTTAVPWNASWSNKSLDQIWNNMTWMEWEREIGNYTNLIYTLIEESQNQQEKNEQELLELDKWASLWNWFDISKWLWYIKIFIMIVGGLVGLRIVFTVLSIVNRVRQGYSPLSFQTRFPAPRGLDRPEGIEEEGGERDRDRSRPLVHGLLALIWDDLRSLCLFSYHRLRDLILIAARIVELLGRRGWEALKYWGNLLQYWIQELKNSAVSLFGAIAIAVAEGTDRIIEVAQRIGRAFLHIPRRIRQGLERTLL
Organism_Source Simian-Human immunodeficiency virus 1
Functional_Classification envelope glycoproteins
Cellular_Localization Extracellular
Gene_Names env
UniProt_ID A0A0B4Q642
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name CX4-M1
Peptide_Sequence DAVANWYFGNFLCXGXDRYICDRFYPNDLWVXGXDSFILLEIIKQGSEFENTVHKXK
Peptide_Length 57
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C
Chemical_Modification X14=Epsilon-aminohexanoic acid; B15=Beta-alanine; X16=Epsilon-aminohexanoic acid; X32=Epsilon-aminohexanoic acid; B33=Beta-alanine; X34=Epsilon-aminohexanoic acid; X56=Epsilon-aminohexanoic acid; K57=biotin
Cyclization_Method Side chain-side chain cyclization; C13<-->C21; disulfide bond
Linear/Cyclic Cyclic
N-terminal_Modification Acetyl
C-terminal_Modification Amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 6320.08
Aliphatic_Index 76.18182
Aromaticity 0.18182
Average_Rotatable_Bonds 3.70909
Charge_at_pH_7 -3.03094
Isoelectric_Point 4.48858
Number_of_Hydrogen_Bond_Acceptors 83
Number_of_Hydrogen_Bond_Donors 88
Topological_Polar_Surface_Area 2523.28000
X_logP_energy -19.77416
Interaction Information
Affinity KD=0.2 uM
Affinity_Assay binding assay
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Ligand selectivity of a synthetic CXCR4 mimetic peptide
Release_Year 2015
PMID 25801155
DOI 10.1016/j.bmc.2015.03.003