PPIRE02301

Target Protein Information
Protein_Name Cytotoxic T-lymphocyte protein 4
Protein_Sequence MACLGFQRHKAQLNLATRTWPCTLLFFLLFIPVFCKAMHVAQPAVVLASSRGIASFVCEYASPGKATEVRVTVLRQADSQVTEVCAATYMMGNELTFLDDSICTGTSSGNQVNLTIQGLRAMDTGLYICKVELMYPPPYYLGIGNGTQIYVIDPEPCPDSDFLLWILAAVSSGLFFYSFLLTAVSLSKMLKKRSPLTTGVYVKMPPTEPECEKQFQPYFIPIN
Organism_Source Homo sapiens
Functional_Classification Immune-related protein
Cellular_Localization Plasma membrane
Gene_Names CTLA4
UniProt_ID P16410
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name peptide 16
Peptide_Sequence EIDTVLTPTGWVAKRYS
Peptide_Length 17
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
Chemical_Modification None
Cyclization_Method E1<->S17 main chain cyclization amide bond
Linear/Cyclic Cyclic
N-terminal_Modification Other
C-terminal_Modification other
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1936.20
Aliphatic_Index 85.88235
Aromaticity 0.11765
Average_Rotatable_Bonds 3.47059
Charge_at_pH_7 -0.00094
Isoelectric_Point 6.48752
Number_of_Hydrogen_Bond_Acceptors 27
Number_of_Hydrogen_Bond_Donors 29
Topological_Polar_Surface_Area 799.59000
X_logP_energy -6.74443
Interaction Information
Affinity KD=31 uM
Affinity_Assay Bio-Layer Interferometry
PDB_ID None
Type antagonist
Structure
Reference Information
Document_Type Research Articles
Title Computational design of a cyclic peptide that inhibits the CTLA4 immune checkpoint.
Release_Year 2023
PMID 37122540
DOI 10.1039/d2md00409g