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Structure paper

TitlePotent Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT) Featuring a Spirocyclic Scaffold
Journal, issue, pagesChemMedChem, Vol. 13, Page 931-943, Year 2018
Publish dateSep 22, 2017 (structure data deposition date)
AuthorsSchwertz, G. / Witschel, M.C. / Rottmann, M. / Leartsakulpanich, U. / Chitnumsub, P. / Jaruwat, A. / Amornwatcharapong, W. / Ittarat, W. / Schafer, A. / Aponte, R.A. ...Schwertz, G. / Witschel, M.C. / Rottmann, M. / Leartsakulpanich, U. / Chitnumsub, P. / Jaruwat, A. / Amornwatcharapong, W. / Ittarat, W. / Schafer, A. / Aponte, R.A. / Trapp, N. / Chaiyen, P. / Diederich, F.
External linksChemMedChem / PubMed:29655285
MethodsX-ray diffraction
Resolution2.16 - 2.4 Å
Structure data

PDB-5yfz:
Plasmodium vivax SHMT bound with PLP-glycine and S-GS626
Method: X-RAY DIFFRACTION / Resolution: 2.16 Å

PDB-5yg2:
Plasmodium vivax SHMT bound with PLP-glycine and GS705
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-5yg3:
Plasmodium vivax SHMT bound with PLP-glycine and S-GS834
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-5yg4:
Plasmodium vivax SHMT bound with PLP-glycine and S-GS849
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-PLG:
N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE]

ChemComp-8UO:
2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]ethanoic acid

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-N05:
3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]propanoic acid

ChemComp-8UC:
(3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile

ChemComp-8UF:
2-[1-[(3~{S})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-trimethyl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5-yl]piperidin-4-yl]ethanoic acid

ChemComp-GOL:
GLYCEROL

Source
  • plasmodium vivax (malaria parasite P. vivax)
KeywordsTRANSFERASE/INHIBITOR / alpha and beta protein / Transferase / methyltransferase activity / Inhibitor / TRANSFERASE-INHIBITOR complex

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