PPIRE15583

Target Protein Information
Protein_Name Programmed cell death protein 1
Protein_Sequence MQIPQAPWPVVWAVLQLGWRPGWFLDSPDRPWNPPTFSPALLVVTEGDNATFTCSFSNTSESFVLNWYRMSPSNQTDKLAAFPEDRSQPGQDCRFRVTQLPNGRDFHMSVVRARRNDSGTYLCGAISLAPKAQIKESLRAELRVTERRAEVPTAHPSPSPRPAGQFQTLVVGVVGGLLGSLVLLVWVLAVICSRAARGTIGARRTGQPLKEDPSAVPVFSVDYGELDFQWREKTPEPPVPCVPEQTEYATIVFPSGMGTSSPARRGSADGPRSAQPLRPEDGHCSWPL
Organism_Source Homo sapiens
Functional_Classification immune checkpoint receptors
Cellular_Localization Plasma membrane
Gene_Names PDCD1
UniProt_ID Q15116
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name DS-II[c11127]
Peptide_Sequence CYRCMISYGGADYKRIC
Peptide_Length 17
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CS)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)O
Chemical_Modification None
Cyclization_Method Side chain-side chain cyclization; C1<-->C17; disulfide bond
Linear/Cyclic Cyclic
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 2002.37
Aliphatic_Index 51.76471
Aromaticity 0.17647
Average_Rotatable_Bonds 3.76471
Charge_at_pH_7 1.80965
Isoelectric_Point 8.49136
Number_of_Hydrogen_Bond_Acceptors 30
Number_of_Hydrogen_Bond_Donors 33
Topological_Polar_Surface_Area 796.96000
X_logP_energy -6.96006
Interaction Information
Affinity KD=17.5 uM
Affinity_Assay Fluorescence Polarization
PDB_ID 4ZQK
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Structure-based derivation and intramolecular cyclization of peptide inhibitors from PD-1/PD-L1 complex interface as immune checkpoint blockade for breast cancer immunotherapy
Release_Year 2019
PMID 31276987
DOI 10.1016/j.bpc.2019.106213