PPIRE13195
Target Protein Information
| Protein_Name | Plasmepsin I |
|---|---|
| Protein_Sequence | MALSIKEDFSSAFAKNESAVNSSTFNNNMKTWKIQKRFQILYVFFFLLITGALFYYLIDNVLFPKNKKINEIMNTSKHVIIGFSIENSHDRIMKTVKQHRLKNYIKESLKFFKTGLTQKPHLGNAGDSVTLNDVANVMYYGEAQIGDNKQKFAFIFDTGSANLWVPSAQCNTIGCKTKNLYDSNKSKTYEKDGTKVEMNYVSGTVSGFFSKDIVTIANLSFPYKFIEVTDTNGFEPAYTLGQFDGIVGLGWKDLSIGSVDPVVVELKNQNKIEQAVFTFYLPFDDKHKGYLTIGGIEDRFYEGQLTYEKLNHDLYWQVDLDLHFGNLTVEKATAIVDSGTSSITAPTEFLNKFFEGLDVVKIPFLPLYITTCNNPKLPTLEFRSATNVYTLEPEYYLQQIFDFGISLCMVSIIPVDLNKNTFILGDPFMRKYFTVFDYDNHTVGFALAKKKL |
| Organism_Source | Plasmodium falciparum (isolate HB3) |
| Functional_Classification | aspartic proteases |
| Cellular_Localization | Lysosome |
| Gene_Names | PMI |
| UniProt_ID | P39898 |
| Protein-Protein Interaction Networks | |
Peptide Basic Information
| Peptide_Name | Compound 1 |
|---|---|
| Peptide_Sequence | KPFSLXLQF |
| Peptide_Length | 9 |
| Peptide_SMILES | CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
| Chemical_Modification | X6=methyleneamino |
| 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 | 1036.24 |
|---|---|
| Aliphatic_Index | 86.66667 |
| Aromaticity | 0.22222 |
| Average_Rotatable_Bonds | 3.55556 |
| Charge_at_pH_7 | 0.99769 |
| Isoelectric_Point | 9.70000 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 13 |
| Number_of_Hydrogen_Bond_Donors | 12 |
| Topological_Polar_Surface_Area | 376.67000 |
| X_logP_energy | -1.62130 |
Interaction Information
| Affinity | Ki=43 nM |
|---|---|
| Affinity_Assay | Enzyme Inhibition Kinetics |
| PDB_ID | None |
| Type | Inhibitor |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | Recombinant plasmepsin 1 from the human malaria parasite plasmodium falciparum: enzymatic characterization, active site inhibitor design, and structural analysis. |
| Release_Year | 2009 |
| PMID | 19271776 |
| DOI | 10.1021/bi802059r |