PPIRE16046
Target Protein Information
| Protein_Name | Programmed cell death protein 1 |
|---|---|
| Protein_Sequence | MQIPQAPWPVVWAVLQLGWRPGWFLDSPDRPWNPPTFSPALLVVTEGDNATFTCSFSNTSESFVLNWYRMSPSNQTDKLAAFPEDRSQPGQDCRFRVTQLPNGRDFHMSVVRARRNDSGTYLCGAISLAPKAQIKESLRAELRVTERRAEVPTAHPSPSPRPAGQFQTLVVGVVGGLLGSLVLLVWVLAVICSRAARGTIGARRTGQPLKEDPSAVPVFSVDYGELDFQWREKTPEPPVPCVPEQTEYATIVFPSGMGTSSPARRGSADGPRSAQPLRPEDGHCSWPL |
| Organism_Source | Homo sapiens |
| Functional_Classification | immune checkpoint receptor |
| Cellular_Localization | Plasma membrane |
| Gene_Names | PDCD1 |
| UniProt_ID | Q15116 |
| Protein-Protein Interaction Networks | |
Peptide Basic Information
| Peptide_Name | WANG-005 |
|---|---|
| Peptide_Sequence | RRWQWR |
| Peptide_Length | 6 |
| Peptide_SMILES | N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O |
| Chemical_Modification | None |
| Cyclization_Method | None |
| Linear/Cyclic | Linear |
| N-terminal_Modification | Free |
| C-terminal_Modification | Amide |
| Amino_Acid_Distribution | |
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Peptide Physicochemical
| Molecular_Weight | 987.13 |
|---|---|
| Aliphatic_Index | 0.00000 |
| Aromaticity | 0.33333 |
| Average_Rotatable_Bonds | 5.00000 |
| Charge_at_pH_7 | 2.99797 |
| Isoelectric_Point | 12.80107 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 11 |
| Number_of_Hydrogen_Bond_Donors | 19 |
| Topological_Polar_Surface_Area | 469.19000 |
| X_logP_energy | -2.67439 |
Interaction Information
| Affinity | KD=5.1537 uM |
|---|---|
| Affinity_Assay | Surface Plasmon Resonance |
| PDB_ID | None |
| Type | Inhibitor |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | PD-1-Targeted Discovery of Peptide Inhibitors by Virtual Screening Molecular Dynamics Simulation and Surface Plasmon Resonance |
| Release_Year | 2019 |
| PMID | 31640203 |
| DOI | 10.3390/molecules24203784 |