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Structure paper

TitleIdentification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
Journal, issue, pagesJ. Med. Chem., Vol. 54, Page 5454-5467, Year 2011
Publish dateDec 15, 2007 (structure data deposition date)
AuthorsMangani, S. / Cancian, L. / Leone, R. / Pozzi, C. / Lazzari, S. / Luciani, R. / Ferrari, S. / Costi, M.P.
External linksJ. Med. Chem. / PubMed:21696158
MethodsX-ray diffraction
Resolution2.1 - 2.7 Å
Structure data

PDB-3bnz:
Crystal structure of Thymidylate Synthase ternary complex with dUMP and 8A inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-3byx:
Lactobacillus CASEI Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative C00 in Multiple Binding Modes
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-3bz0:
Lactobacillus Casei Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative C00
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-3c06:
Lactobacillus CASEI Thymidylate Synthase Ternary Complex With DUMP and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 1
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-3c0a:
Lactobacillus CASEI Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 2
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-3ijz:
Lactobacillus casei Thymidylate Synthase ternary complex with dUMP and Pthalimidic derivative 15C
Method: X-RAY DIFFRACTION / Resolution: 2.21 Å

PDB-3ik0:
Lactobacillus casei Thymidylate Synthase in Ternary Complex with dUMP and the Phtalimidic Derivative 7C1
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3ik1:
Lactobacillus casei Thymidylate Synthase in Ternary Complex with dUMP and the Phtalimidic Derivative 20C
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

Chemicals

ChemComp-PO4:
PHOSPHATE ION / Phosphate

ChemComp-UMP:
2'-DEOXYURIDINE 5'-MONOPHOSPHATE / Deoxyuridine monophosphate

ChemComp-C16:
4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile

ChemComp-HOH:
WATER / Water

ChemComp-C00:
2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione

ChemComp-14C:
2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione

ChemComp-15C:
2-(4-acetylphenyl)-4-methyl-1H-isoindole-1,3(2H)-dione

ChemComp-7C1:
4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzenecarboximidamide

ChemComp-20C:
2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid

Source
  • lactobacillus casei (bacteria)
KeywordsTRANSFERASE / Thymidylate Synthase / Methyltransferase / Nucleotide biosynthesis / Structure Based Drug Design / NUCLEOTIDE SYNTHASE / STRUCTURE-BASED DRUG DESIGN

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