PPIRE00559

Target Protein Information
Protein_Name Programmed cell death 1 ligand 1
Protein_Sequence MRIFAVFIFMTYWHLLNAFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQFVHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMISYGGADYKRITVKVNAPYNKINQRILVVDPVTSEHELTCQAEGYPKAEVIWTSSDHQVLSGKTTTTNSKREEKLFNVTSTLRINTTTNEIFYCTFRRLDPEENHTAELVIPELPLAHPPNERTHLVILGAILLCLGVALTFIFRLRKGRMMDVKKCGIQDTNSKKQSDTHLEET
Organism_Source Homo sapiens
Functional_Classification Immune checkpoint protein
Cellular_Localization Plasma membrane
Gene_Names CD274
UniProt_ID Q9NZQ7
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name p101
Peptide_Sequence FFIVIRDRVFRXG
Peptide_Length 13
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(C)C
Chemical_Modification None
Cyclization_Method F1<->C12; Main chain cyclization; F1's carboxyl forms a C-S bond with C12's sulfur
Linear/Cyclic Cyclic
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1581.88
Aliphatic_Index 104.61538
Aromaticity 0.23077
Average_Rotatable_Bonds 3.92308
Charge_at_pH_7 1.99842
Isoelectric_Point 12.19913
Number_of_Hydrogen_Bond_Acceptors 18
Number_of_Hydrogen_Bond_Donors 24
Topological_Polar_Surface_Area 635.52000
X_logP_energy -3.12449
Interaction Information
Affinity IC50=25 nM
Affinity_Assay Homogeneous Time-Resolved Fluorescence (HTRF)Assay
PDB_ID None
Type Affinity ligand
Structure
Reference Information
Document_Type Research Articles
Title Macrocyclic Peptide Inhibitor of PD-1/PD-L1 Immune Checkpoint
Release_Year 2020
PMID None
DOI 10.1002/adtp.202000195