PPIRE15582
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 | GCYRCMISYGGADYKRICVKVNA |
| 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](CS)NC(=O)CN)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](CS)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)CC |
| Chemical_Modification | None |
| Cyclization_Method | Side chain-side chain cyclization; C2<-->C18; disulfide bond |
| Linear/Cyclic | Cyclic |
| N-terminal_Modification | Free |
| C-terminal_Modification | Free |
| Amino_Acid_Distribution | |
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Peptide Physicochemical
| Molecular_Weight | 2571.04 |
|---|---|
| Aliphatic_Index | 67.82609 |
| Aromaticity | 0.13043 |
| Average_Rotatable_Bonds | 3.65217 |
| Charge_at_pH_7 | 2.80936 |
| Isoelectric_Point | 8.89353 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 38 |
| Number_of_Hydrogen_Bond_Donors | 41 |
| Topological_Polar_Surface_Area | 1040.67000 |
| X_logP_energy | -10.08356 |
Interaction Information
| Affinity | KD=28 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 |