PPIRE13198

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 3
Peptide_Sequence KPVEFXRQT
Peptide_Length 9
Peptide_SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
Chemical_Modification X6=methyleneamino
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1061.21
Aliphatic_Index 32.22222
Aromaticity 0.11111
Average_Rotatable_Bonds 3.77778
Charge_at_pH_7 0.99946
Isoelectric_Point 9.69503
Number_of_Hydrogen_Bond_Acceptors 15
Number_of_Hydrogen_Bond_Donors 16
Topological_Polar_Surface_Area 475.87000
X_logP_energy -4.78363
Interaction Information
Affinity Ki=31000 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