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Structure paper

TitleDesign and Synthesis of High Affinity Inhibitors of Plasmodium Falciparum and Plasmodium Vivax N-Myristoyltransferases Directed by Ligand Efficiency Dependent Lipophilicity (Lelp).
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 2773-, Year 2014
Publish dateOct 8, 2013 (structure data deposition date)
AuthorsRackham, M.D. / Brannigan, J.A. / Rangachari, K. / Meister, S. / Wilkinson, A.J. / Holder, A.A. / Leatherbarrow, R.J. / Tate, E.W.
External linksJ. Med. Chem. / PubMed:24641010
MethodsX-ray diffraction
Resolution1.46 - 1.7 Å
Structure data

PDB-4cae:
Plasmodium vivax N-myristoyltransferase in complex with a benzothiophene inhibitor (compound 20b)
Method: X-RAY DIFFRACTION / Resolution: 1.46 Å

PDB-4caf:
Plasmodium vivax N-myristoyltransferase in complex with a benzothiophene inhibitor (compound 34a)
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-3F3:
4-[(2-{5-[(3-METHOXYPHENYL)METHYL]-1,3,4-OXADIAZOL-2-YL}-1-BENZOTHIOPHEN-3-YL)OXY]PIPERIDINE

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-NHW:
2-oxopentadecyl-CoA

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-370:
4-[(2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-benzothiophen-3-yl)oxy]piperidine

ChemComp-NH4:
AMMONIUM ION

Source
  • plasmodium vivax (malaria parasite P. vivax)
KeywordsTRANSFERASE / MYRISTOYLATION / MALARIA / INHIBITOR / BENZOTHIOPHENE

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