PPIRE12086
Target Protein Information
| Protein_Name | C3a anaphylatoxin chemotactic receptor |
|---|---|
| Protein_Sequence | MASFSAETNSTDLLSQPWNEPPVILSMVILSLTFLLGLPGNGLVLWVAGLKMQRTVNTIWFLHLTLADLLCCLSLPFSLAHLALQGQWPYGRFLCKLIPSIIVLNMFASVFLLTAISLDRCLVVFKPIWCQNHRNVGMACSICGCIWVVAFVMCIPVFVYREIFTTDNHNRCGYKFGLSSSLDYPDFYGDPLENRSLENIVQPPGEMNDRLDPSSFQTNDHPWTVPTVFQPQTFQRPSADSLPRGSARLTSQNLYSNVFKPADVVSPKIPSGFPIEDHETSPLDNSDAFLSTHLKLFPSASSNSFYESELPQGFQDYYNLGQFTDDDQVPTPLVAITITRLVVGFLLPSVIMIACYSFIVFRMQRGRFAKSQSKTFRVAVVVVAVFLVCWTPYHIFGVLSLLTDPETPLGKTLMSWDHVCIALASANSCFNPFLYALLGKDFRKKARQSIQGILEAAFSEELTRSTHCPSNNVISERNSTTV |
| Organism_Source | Homo sapiens |
| Functional_Classification | G protein-coupled receptor |
| Cellular_Localization | Plasma membrane |
| Gene_Names | C3AR1 |
| UniProt_ID | Q16581 |
| Protein-Protein Interaction Networks | |
Peptide Basic Information
| Peptide_Name | SQ110-4 |
|---|---|
| Peptide_Sequence | WWTDWRYWSPKELAR |
| Peptide_Length | 15 |
| Peptide_SMILES | CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O |
| Chemical_Modification | None |
| Cyclization_Method | None |
| Linear/Cyclic | Linear |
| N-terminal_Modification | Acetyl |
| C-terminal_Modification | Free |
| Amino_Acid_Distribution | |
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Peptide Physicochemical
| Molecular_Weight | 2080.34 |
|---|---|
| Aliphatic_Index | 32.66667 |
| Aromaticity | 0.33333 |
| Average_Rotatable_Bonds | 3.93333 |
| Charge_at_pH_7 | 0.99905 |
| Isoelectric_Point | 9.29642 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 24 |
| Number_of_Hydrogen_Bond_Donors | 31 |
| Topological_Polar_Surface_Area | 810.20000 |
| X_logP_energy | -2.02986 |
Interaction Information
| Affinity | IC50=9.2 nM |
|---|---|
| Affinity_Assay | degranulation assay |
| PDB_ID | None |
| Type | antagonist |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | De novo peptide design with C3a receptor agonist and antagonist activities: theoretical predictions and experimental validation. |
| Release_Year | 2012 |
| PMID | 22500977 |
| DOI | 10.1021/jm201609k |