PPIRE07192
Target Protein Information
| Protein_Name | Penicillin-binding protein 4 |
|---|---|
| Protein_Sequence | MTMLRKIIGWILLLCIIPLFAFTVIASGKEVKQMKSLDQVLDKNIDLKDISLVQNSYMYDRDGSLVSEIVSDHENRVLVPFNKIPEEVKQIFLTSEDRHFYEHKGFDFMGMVRATASNVKDKKIDQGASTITQQLSRNLYLSHERSFSRKLTELAYSYQLEKKYTKNEILEAYLNTIYFNNGVYGVGSAAQFYFSKPLKSLTVGEMAFICAIPNNPTLYDPLKHFDYTKSRQERLLKGLKDAGVITDKELKKAVKQKIKLDVEKREDKYPDYVSYVNDEFTQLVSESEGFDKRLQKASGKQKEKIENELSARVSTLMKDGVKIYTALDPYMQNQVVAQMNSKLPYADVQGGAAVINHQTHQIIALSGGKNYQKYDFNRAYQAYRQPGSSIKPLLDYGPYIEQTGATTSSTIDASKFCSKDYCPQNYNNRTYGTVTLDTAFKNSYNTPAIRMLDRVGIQKAFSYIEPYHFAKLVDSDYLLPAALGGFTNGMTPLEMTKAYTTFGNSGSYTPSHAITKVTDLKGKTLYKWNDKATQIFSVRTNMQLKKLMSSVVKSGTGKKAYFNAPYIGGKTGTSNDYHDMWFVGLTDTYTMGVWVGKDTPTSVEYLHSISPQLSIWKGTLQAAY |
| Organism_Source | Bacillus subtilis (strain 168) |
| Functional_Classification | penicillin-binding proteins |
| Cellular_Localization | Plasma membrane |
| Gene_Names | pbpD |
| UniProt_ID | P40750 |
| Protein-Protein Interaction Networks | |
Peptide Basic Information
| Peptide_Name | 4I1-M29-M29-T4 |
|---|---|
| Peptide_Sequence | XXXX |
| Peptide_Length | 4 |
| Peptide_SMILES | NCC(=O)NCC(=O)NCC(=O)NCC(=O)O |
| Chemical_Modification | X1=phenyl-beta-residue (I1); X2-X3=isoxazolidine M29; X4=beta-ketoamide terminator T4 |
| Cyclization_Method | None |
| Linear/Cyclic | Linear |
| N-terminal_Modification | Free |
| C-terminal_Modification | amide |
| Amino_Acid_Distribution | |
|
|
|
Peptide Physicochemical
| Molecular_Weight | 246.22 |
|---|---|
| Aliphatic_Index | 0.00000 |
| Aromaticity | 0.00000 |
| Average_Rotatable_Bonds | 1.75000 |
| Charge_at_pH_7 | -0.00202 |
| Isoelectric_Point | 6.10000 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 5 |
| Number_of_Hydrogen_Bond_Donors | 5 |
| Topological_Polar_Surface_Area | 150.62000 |
| X_logP_energy | -3.62170 |
Interaction Information
| Affinity | KD=364 nM |
|---|---|
| Affinity_Assay | MicroScale Thermophoresis |
| PDB_ID | None |
| Type | Inhibitor |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | Antibiotic Discovery with Synthetic Fermentation: Library Assembly, Phenotypic Screening, and Mechanism of Action of Beta-Peptides Targeting Penicillin-Binding Proteins. |
| Release_Year | 2019 |
| PMID | 30990649 |
| DOI | 10.1021/acschembio.9b00227 |