PPIRE18962
Target Protein Information
| Protein_Name | Protective antigen |
|---|---|
| Protein_Sequence | MKKRKVLIPLMALSTILVSSTGNLEVIQAEVKQENRLLNESESSSQGLLGYYFSDLNFQAPMVVTSSTTGDLSIPSSELENIPSENQYFQSAIWSGFIKVKKSDEYTFATSADNHVTMWVDDQEVINKASNSNKIRLEKGRLYQIKIQYQRENPTEKGLDFKLYWTDSQNKKEVISSDNLQLPELKQKSSNSRKKRSTSAGPTVPDRDNDGIPDSLEVEGYTVDVKNKRTFLSPWISNIHEKKGLTKYKSSPEKWSTASDPYSDFEKVTGRIDKNVSPEARHPLVAAYPIVHVDMENIILSKNEDQSTQNTDSQTRTISKNTSTSRTHTSEVHGNAEVHASFFDIGGSVSAGFSNSNSSTVAIDHSLSLAGERTWAETMGLNTADTARLNANIRYVNTGTAPIYNVLPTTSLVLGKNQTLATIKAKENQLSQILAPNNYYPSKNLAPIALNAQDDFSSTPITMNYNQFLELEKTKQLRLDTDQVYGNIATYNFENGRVRVDTGSNWSEVLPQIQETTARIIFNGKDLNLVERRIAAVNPSDPLETTKPDMTLKEALKIAFGFNEPNGNLQYQGKDITEFDFNFDQQTSQNIKNQLAELNATNIYTVLDKIKLNAKMNILIRDKRFHYDRNNIAVGADESVVKEAHREVINSSTEGLLLNIDKDIRKILSGYIVEIEDTEGLKEVINDRYDMLNISSLRQDGKTFIDFKKYNDKLPLYISNPNYKVNVYAVTKENTIINPSENGDTSTNGIKKILIFSKKGYEIG |
| Organism_Source | Bacillus anthracis |
| Functional_Classification | pore forming toxins |
| Cellular_Localization | Extracellular |
| Gene_Names | pagA |
| UniProt_ID | P13423 |
| Protein-Protein Interaction Networks | |
Peptide Basic Information
| Peptide_Name | P1 |
|---|---|
| Peptide_Sequence | HTSTYWWLDGAP |
| Peptide_Length | 12 |
| Peptide_SMILES | CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O |
| Chemical_Modification | None |
| Cyclization_Method | None |
| Linear/Cyclic | Linear |
| N-terminal_Modification | Free |
| C-terminal_Modification | Free |
| Amino_Acid_Distribution | |
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Peptide Physicochemical
| Molecular_Weight | 1433.54 |
|---|---|
| Aliphatic_Index | 40.83333 |
| Aromaticity | 0.25000 |
| Average_Rotatable_Bonds | 3.08333 |
| Charge_at_pH_7 | -0.91151 |
| Isoelectric_Point | 5.29220 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 19 |
| Number_of_Hydrogen_Bond_Donors | 20 |
| Topological_Polar_Surface_Area | 553.11000 |
| X_logP_energy | -3.47460 |
Interaction Information
| Affinity | IC50=150 uM |
|---|---|
| Affinity_Assay | Radioligand binding assay |
| PDB_ID | None |
| Type | Inhibitor |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | The Anthrax Protective Antigen (PA63) Bound Conformation of a Peptide Inhibitor of the Binding of Lethal Factor to PA63: As Determined by trNOESY NMR and Molecular Modeling |
| Release_Year | 2004 |
| PMID | 15481973 |
| DOI | 10.1021/jm040139a |