PPIRE14259

Target Protein Information
Protein_Name Envelope glycoprotein gp160
Protein_Sequence MRVKGIRKNYQHLWRGGTLLLGMLMICSAVEKLWVTVYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPQEIVLENVTENFNMWKNNMVEQMHEDIISLWDQSLKPCVKLTPLCVTLHCTNLENATNTTSSNWKEMNRGEIKNCSFNVTTSIGNKMQKEYALFYKLDVVPIDNDNTSYNLINCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNDKKFNGSGPCINVSTVQCTHGIRPVVSTQLLLNGSLAEEGVVIRSENFTDNVKTIVVQLKESVEINCTRPNNNTRKSIPIGPGKAFYATGDIIGDIRQAHCNISGEKWNNTLKQIVTKLQAQFENKTIVFKQSSGGDPEIVMHSFNCGGEFFYCNSTQLFNSTWNNTIGPNNTNGTITLPCRIKQIINRWQEVGKAMYAPPIRGQIRCSSNITGLLLTRDGGREVSNTTEIFRPGGGDMRDNWRSELYKYKVVKIEPLGVAPTKAKRRVVQREKRAVTLGAVFLGFLGAAGSTMGAASLTLTVQARQLLSGIVQQQNNLLRAIEAQQHLLQLTVWGIKQLQARVLAVERYLKDQQLLGIWGCSGKLICTTAVPWNASWSNKSLDQIWNNMTWMEWEREIGNYTNLIYTLIEESQNQQEKNEQELLELDKWASLWNWFDISKWLWYIKIFIMIVGGLVGLRIVFTVLSIVNRVRQGYSPLSFQTRFPAPRGLDRPEGIEEEGGERDRDRSRPLVHGLLALIWDDLRSLCLFSYHRLRDLILIAARIVELLGRRGWEALKYWGNLLQYWIQELKNSAVSLFGAIAIAVAEGTDRIIEVAQRIGRAFLHIPRRIRQGLERTLL
Organism_Source Simian-Human immunodeficiency virus 1
Functional_Classification envelope glycoprotein
Cellular_Localization Extracellular
Gene_Names env
UniProt_ID A0A0B4Q642
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name Nt
Peptide_Sequence MDYQVSSPIYDINYYTSEPAQKINVKQKKK
Peptide_Length 30
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](N)CCSC)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)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)[C@@H](C)CC)[C@@H](C)O
Chemical_Modification None
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Acetyl
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 3580.07
Aliphatic_Index 61.66667
Aromaticity 0.13333
Average_Rotatable_Bonds 4.00000
Charge_at_pH_7 1.99578
Isoelectric_Point 9.53087
Number_of_Hydrogen_Bond_Acceptors 53
Number_of_Hydrogen_Bond_Donors 50
Topological_Polar_Surface_Area 1508.93000
X_logP_energy -14.14940
Interaction Information
Affinity KD=1.1 uM
Affinity_Assay Surface plasmon resonance
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Modeling interaction between gp120 HIV protein and CCR5 receptor.
Release_Year 2019
PMID 30680875
DOI 10.1002/psc.3142