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TitleIdentification and Validation of a Potent Dual Inhibitor of the P. falciparum M1 and M17 Aminopeptidases Using Virtual Screening.
Journal, issue, pagesPlos One, Vol. 10, Page e0138957-e0138957, Year 2015
Publish dateMay 11, 2015 (structure data deposition date)
AuthorsRuggeri, C. / Drinkwater, N. / Sivaraman, K.K. / Bamert, R.S. / McGowan, S. / Paiardini, A.
External linksPlos One / PubMed:26406322
MethodsX-ray diffraction
Resolution1.981 - 2.3 Å
Structure data

PDB-4zqt:
Crystal structure of PfA-M1 with virtual ligand inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.981 Å

PDB-5cbm:
Crystal structure of PfA-M17 with virtual ligand inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-4QP:
(2R)-2-{[(R)-[(R)-amino(phenyl)methyl](hydroxy)phosphoryl]methyl}-4-methylpentanoic acid

ChemComp-ZN:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-CO3:
CARBONATE ION

ChemComp-4ZN:
(2S)-2-{[(R)-[(R)-amino(phenyl)methyl](hydroxy)phosphoryl]methyl}-4-methylpentanoic acid

ChemComp-1PE:
PENTAETHYLENE GLYCOL / precipitant*YM

ChemComp-SO4:
SULFATE ION

Source
  • plasmodium falciparum 3d7 (eukaryote)
  • plasmodium falciparum vietnam oak-knoll (fvo) (eukaryote)
KeywordsHYDROLASE/HYDROLASE inhibitor / aminopeptidase / hydrolase / HYDROLASE-HYDROLASE inhibitor complex / M17 LEUCYL-AMINOPEPTIDASE / PROTEASE / INHIBITOR / HYDROXAMIC ACID

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