PPIRE15581

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
Peptide_Sequence GVYRCMISYGGADYKRITVKVNA
Peptide_Length 23
Peptide_SMILES CC[C@H](C)[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](NC(=O)CN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC
Chemical_Modification None
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 2565.00
Aliphatic_Index 80.43478
Aromaticity 0.13043
Average_Rotatable_Bonds 3.65217
Charge_at_pH_7 2.93331
Isoelectric_Point 9.76234
Number_of_Hydrogen_Bond_Acceptors 37
Number_of_Hydrogen_Bond_Donors 40
Topological_Polar_Surface_Area 1060.90000
X_logP_energy -9.90636
Interaction Information
Affinity KD=109 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