PPIRE07173
Target Protein Information
| Protein_Name | Thiol:disulfide interchange protein DsbA |
|---|---|
| Protein_Sequence | MKKIWLALAGLVLAFSASAAQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKK |
| Organism_Source | Escherichia coli O157:H7 |
| Functional_Classification | oxidoreductases |
| Cellular_Localization | Extracellular |
| Gene_Names | dsbA |
| UniProt_ID | P0AEG5 |
| Protein-Protein Interaction Networks | |
Peptide Basic Information
| Peptide_Name | PXATCDS |
|---|---|
| Peptide_Sequence | PXATCDS |
| Peptide_Length | 7 |
| Peptide_SMILES | C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O |
| Chemical_Modification | X2=homophenylalanine |
| Cyclization_Method | None |
| Linear/Cyclic | Linear |
| N-terminal_Modification | Free |
| C-terminal_Modification | amide |
| Amino_Acid_Distribution | |
|
|
|
Peptide Physicochemical
| Molecular_Weight | 649.67 |
|---|---|
| Aliphatic_Index | 14.28571 |
| Aromaticity | 0.00000 |
| Average_Rotatable_Bonds | 2.57143 |
| Charge_at_pH_7 | -1.06354 |
| Isoelectric_Point | 3.74997 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 12 |
| Number_of_Hydrogen_Bond_Donors | 12 |
| Topological_Polar_Surface_Area | 301.69000 |
| X_logP_energy | -5.83930 |
Interaction Information
| Affinity | KD=8.3 uM |
|---|---|
| Affinity_Assay | Isothermal titration calorimetry |
| PDB_ID | 4TKY |
| Type | Inhibitor |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | Peptide inhibitors of the Escherichia coli DsbA oxidative machinery essential for bacterial virulence. |
| Release_Year | 2014 |
| PMID | 25470204 |
| DOI | 10.1021/jm500955s |