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Structure paper

TitleExpansion of a series of pyrimidine derivatives utilising fragment-based merging leads to increased affinity to Mycobacterium tuberculosis dihydrofolate reductase (unpublished currently)
Journal, issue, pagesTo Be Published
Publish dateMar 4, 2023 (structure data deposition date)
AuthorsKirkman, T.J. / Dias, M.V.B. / Coyne, A.G.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.75 - 2 Å
Structure data

PDB-8cq8:
Mycobacterium tuberculosis dihydrofolate reductase in complex with methyl 4-(2,6-diamino-5-(cyclopropylethynyl)pyrimidin-4-yl)benzoate
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-8cq9:
Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(4-(trifluoromethyl)phenyl)pyrimidine-2,4-diamine
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-8cqa:
Mycobacterium tuberculosis dihydrofolate reductase in complex with N-(4-(2,6-diamino-5-(cyclopropylethynyl)pyrimidin-4-yl)phenyl)acetamide
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals


ChemComp, No image

ChemComp-VFF:
Unknown entry

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-NDP:
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-CO:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER


ChemComp, No image

ChemComp-VFU:
Unknown entry


ChemComp, No image

ChemComp-VF6:
Unknown entry

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsBIOSYNTHETIC PROTEIN / Dihydrofolate reductase Mycobacterium tuberculosis

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