PPIRE15281

Target Protein Information
Protein_Name Envelope glycoprotein gp160
Protein_Sequence MRVKGIRKNYQHLWRGGTLLLGMLMICSAVEKLWVTVYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPQEIVLENVTENFNMWKNNMVEQMHEDIISLWDQSLKPCVKLTPLCVTLHCTNLENATNTTSSNWKEMNRGEIKNCSFNVTTSIGNKMQKEYALFYKLDVVPIDNDNTSYNLINCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNDKKFNGSGPCINVSTVQCTHGIRPVVSTQLLLNGSLAEEGVVIRSENFTDNVKTIVVQLKESVEINCTRPNNNTRKSIPIGPGKAFYATGDIIGDIRQAHCNISGEKWNNTLKQIVTKLQAQFENKTIVFKQSSGGDPEIVMHSFNCGGEFFYCNSTQLFNSTWNNTIGPNNTNGTITLPCRIKQIINRWQEVGKAMYAPPIRGQIRCSSNITGLLLTRDGGREVSNTTEIFRPGGGDMRDNWRSELYKYKVVKIEPLGVAPTKAKRRVVQREKRAVTLGAVFLGFLGAAGSTMGAASLTLTVQARQLLSGIVQQQNNLLRAIEAQQHLLQLTVWGIKQLQARVLAVERYLKDQQLLGIWGCSGKLICTTAVPWNASWSNKSLDQIWNNMTWMEWEREIGNYTNLIYTLIEESQNQQEKNEQELLELDKWASLWNWFDISKWLWYIKIFIMIVGGLVGLRIVFTVLSIVNRVRQGYSPLSFQTRFPAPRGLDRPEGIEEEGGERDRDRSRPLVHGLLALIWDDLRSLCLFSYHRLRDLILIAARIVELLGRRGWEALKYWGNLLQYWIQELKNSAVSLFGAIAIAVAEGTDRIIEVAQRIGRAFLHIPRRIRQGLERTLL
Organism_Source Simian-Human immunodeficiency virus 1
Functional_Classification viral fusion proteins
Cellular_Localization Plasma membrane
Gene_Names env
UniProt_ID A0A0B4Q642
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name LEYLWKVPFDFWRGVI
Peptide_Sequence LEYLWKVPFDFWRGVI
Peptide_Length 16
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)C(=O)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 2068.45
Aliphatic_Index 109.37500
Aromaticity 0.31250
Average_Rotatable_Bonds 3.81250
Charge_at_pH_7 -0.00094
Isoelectric_Point 6.48752
Number_of_Hydrogen_Bond_Acceptors 22
Number_of_Hydrogen_Bond_Donors 25
Topological_Polar_Surface_Area 705.36000
X_logP_energy 1.87167
Interaction Information
Affinity IC50=20 uM
Affinity_Assay infectivity cellular assay
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Structural study of a new HIV-1 entry inhibitor and interaction with the HIV-1 fusion peptide in dodecylphosphocholine micelles
Release_Year 2017
PMID 28677862
DOI 10.1002/chem.201702531