PPIRE03186

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 KLIMTQVSK
Peptide_Length 9
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)[C@@H](C)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 1047.32
Aliphatic_Index 118.88889
Aromaticity 0.00000
Average_Rotatable_Bonds 4.22222
Charge_at_pH_7 1.99739
Isoelectric_Point 10.80538
Number_of_Hydrogen_Bond_Acceptors 16
Number_of_Hydrogen_Bond_Donors 15
Topological_Polar_Surface_Area 431.71000
X_logP_energy -3.32540
Interaction Information
Affinity IC50=1.15 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