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Structure paper

TitleStructure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase.
Journal, issue, pagesMedchemcomm, Vol. 8, Page 191-197, Year 2017
Publish dateApr 6, 2016 (structure data deposition date)
AuthorsGoncalves, V. / Brannigan, J.A. / Laporte, A. / Bell, A.S. / Roberts, S.M. / Wilkinson, A.J. / Leatherbarrow, R.J. / Tate, E.W.
External linksMedchemcomm / PubMed:28626547
MethodsX-ray diffraction
Resolution1.5 - 2.32 Å
Structure data

PDB-5g1z:
Plasmodium vivax N-myristoyltransferase in complex with a quinoline inhibitor (compound 1)
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5g20:
Leishmania major N-myristoyltransferase in complex with a quinoline inhibitor (compound 19).
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-5g21:
Leishmania major N-myristoyltransferase in complex with a quinoline inhibitor (compound 26).
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5g22:
Plasmodium vivax N-myristoyltransferase in complex with a quinoline inhibitor (compound 26)
Method: X-RAY DIFFRACTION / Resolution: 2.32 Å

Chemicals

ChemComp-NHW:
2-oxopentadecyl-CoA

ChemComp-U53:
ethyl 4-(2-cyanoethylsulfanyl)-6-methoxy-quinoline-3-carboxylate

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

ChemComp-MG:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-MYA:
TETRADECANOYL-COA

ChemComp-QBY:
6-(BENZYLOXY)-4-(ETHYLSULFANYL)-3-[(MORPHOLIN-4-YL)

ChemComp-YN4:
ETHYL 4-[(2-CYANOETHYL)SULFANYL]-6-{[6-(PIPERAZIN-1-YL)

Source
  • plasmodium vivax (malaria parasite P. vivax)
  • leishmania major (eukaryote)
KeywordsTRANSFERASE / MYRISTOYLATION / MALARIA / INHIBITOR / QUINOLINE / DRUG DESIGN

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