PPIRE03187

Target Protein Information
Protein_Name HLA class I histocompatibility antigen, A alpha chain
Protein_Sequence MAVMAPRTLLLLLSGALALTQTWAGSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDQETRNVKAQSQTDRVDLGTLRGYYNQSEAGSHTIQIMYGCDVGSDGRFLRGYRQDAYDGKDYIALNEDLRSWTAADMAAQITKRKWEAAHEAEQLRAYLDGTCVEWLRRYLENGKETLQRTDPPKTHMTHHPISDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRWELSSQPTIPIVGIIAGLVLLGAVITGAVVAAVMWRRKSSDRKGGSYTQAASSDSAQGSDVSLTACKV
Organism_Source Homo sapiens
Functional_Classification Receptor
Cellular_Localization Plasma membrane
Gene_Names HLA-A
UniProt_ID P04439
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name None
Peptide_Sequence TTDHLKFSK
Peptide_Length 9
Peptide_SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)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 1076.22
Aliphatic_Index 43.33333
Aromaticity 0.11111
Average_Rotatable_Bonds 4.00000
Charge_at_pH_7 1.08875
Isoelectric_Point 9.53937
Number_of_Hydrogen_Bond_Acceptors 17
Number_of_Hydrogen_Bond_Donors 17
Topological_Polar_Surface_Area 474.83000
X_logP_energy -4.98210
Interaction Information
Affinity IC50=2.8 nM
Affinity_Assay NMR chemical shift perturbation
PDB_ID None
Type Affinity ligand
Structure
Reference Information
Document_Type Research Articles
Title In silico advancements in Peptide-MHC interaction: A molecular dynamics study of predicted glypican-3 peptides and HLA-A*11:01.
Release_Year 2024
PMID 39263056
DOI 10.1016/j.heliyon.2024.e36654