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Structure paper

TitleA new class of type iia topoisomerase inhibitors with broad-spectrum antibacterial activity
Journal, issue, pagesTo be Published
Publish dateMay 15, 2013 (structure data deposition date)
AuthorsTari, L.W. / Bensen, D.C. / Finn, J.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.69 - 2.38 Å
Structure data

PDB-4kqv:
Topoisomerase iv atp binding domain of francisella tularensis in complex with a small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.38 Å

PDB-4ksg:
Dna gyrase atp binding domain of enterococcus faecalis in complex with a small molecule inhibitor (4-[(1S,5R,6R)-6-AMINO-1-METHYL-3-AZABICYCLO[3.2.0]HEPT-3-YL]-6-FLUORO-N-METHYL-2-[(2-METHYLPYRIMIDIN-5-YL)OXY]-9H-PYRIMIDO[4,5-B]INDOL-8-AMINE)
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-4ksh:
Dna gyrase atp binding domain of enterococcus faecalis in complex with a small molecule inhibitor (7-({4-[(3R)-3-AMINOPYRROLIDIN-1-YL]-5-CHLORO-6-ETHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-2-YL}SULFANYL)-1,5-NAPHTHYRIDIN-1(4H)-OL)
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-4ktn:
Dna gyrase atp binding domain of enterococcus faecalis in complex with a small molecule inhibitor ((3S)-1-[2-(PYRIDO[2,3-B]PYRAZIN-7-YLSULFANYL)-9H-PYRIMIDO[4,5-B]INDOL-4-YL]PYRROLIDIN-3-AMINE)
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

Chemicals

ChemComp-IOD:
IODIDE ION

ChemComp-DOO:
6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine

ChemComp-HOH:
WATER

ChemComp-920:
4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine

ChemComp-TBU:
TERTIARY-BUTYL ALCOHOL

ChemComp-HTT:
7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridin-1(4H)-ol

ChemComp-GOL:
GLYCEROL

ChemComp-MJU:
(3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-amine

Source
  • francisella tularensis subsp. holarctica (bacteria)
  • enterococcus faecalis (bacteria)
KeywordsISOMERASE / ATP-binding / Nucleotide-binding / Topoisomerase / ATP-binding domain / DNA gyrase negatively supercoils closed circular double-stranded DNA / Isomerase/isomerase inhibitor / Isomerase-Isomerase inhibitor complex / DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings / cytosol / DNA girase closed circular double-stranded DNA

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