PPIRE13199

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 2
Peptide_Sequence KPnLSnLXLQI
Peptide_Length 11
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)O
Chemical_Modification X8=methyleneamino
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1196.41
Aliphatic_Index 141.81818
Aromaticity 0.00000
Average_Rotatable_Bonds 3.63636
Charge_at_pH_7 0.99769
Isoelectric_Point 9.70000
Number_of_Hydrogen_Bond_Acceptors 17
Number_of_Hydrogen_Bond_Donors 16
Topological_Polar_Surface_Area 521.05000
X_logP_energy -5.29410
Interaction Information
Affinity Ki=73 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