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Structure paper

TitleIdentification of an auxiliary druggable pocket in the DNA gyrase ATPase domain using fragment probes
Journal, issue, pagesMedchemcomm, Vol. 9, Page 1619-1629, Year 2018
Publish dateJan 11, 2018 (structure data deposition date)
AuthorsHuang, X. / Guo, J. / Liu, Q. / Gu, Q. / Xu, J. / Zhou, H.
External linksMedchemcomm / PubMed:30429968
MethodsX-ray diffraction
Resolution1.45 - 2.74 Å
Structure data

PDB-5z4h:
Bacterial GyrB ATPase domain in complex with a chemical fragment
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5z4o:
Bacterial GyrB ATPase domain in complex with a chemical fragment
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-5z9b:
Bacterial GyrB ATPase domain in complex with (3,4-dichlorophenyl)hydrazine
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5z9e:
Bacterial GyrB ATPase domain in complex with a chemical fragment
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5z9f:
Bacterial GyrB ATPase domain in complex with a chemical fragment
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-5z9l:
Bacterial GyrB ATPase domain in complex with a chemical fragment
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5z9m:
Bacterial GyrB ATPase domain in complex with a chemical fragment
Method: X-RAY DIFFRACTION / Resolution: 2.74 Å

PDB-5z9n:
S.aureus GyrB ATPase domain in complex with 4,6-dichloro-2-(methylthio)pyrimidine
Method: X-RAY DIFFRACTION / Resolution: 2.54 Å

PDB-5z9p:
Bacterial GyrB ATPase domain in complex with a chemical fragment
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-5z9q:
Bacterial GyrB ATPase domain in complex with a chemical fragment
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-PO4:
PHOSPHATE ION

ChemComp-A8K:
4-(4-hydroxyphenyl)sulfanylphenol

ChemComp-AX7:
1H-benzimidazol-2-amine

ChemComp-HOH:
WATER

ChemComp-HX8:
4-phenoxyphenol

ChemComp-HX3:
(3,4-dichlorophenyl)hydrazine

ChemComp-27K:
butyl 4-hydroxybenzoate

ChemComp-0R0:
2-hydroxybenzonitrile

ChemComp-8H8:
2-fluoro-4-hydroxybenzonitrile

ChemComp-BZ2:
1-benzofuran-2-carboxylic acid

ChemComp-SO4:
SULFATE ION

ChemComp-HX5:
4,6-dichloro-2-(methylsulfanyl)pyrimidine

ChemComp-MG:
Unknown entry

ChemComp-HX4:
5-phenyl-1H-pyrazol-3-amine

Source
  • escherichia coli (strain k12) (bacteria)
  • escherichia coli k-12 (bacteria)
  • staphylococcus aureus (bacteria)
KeywordsISOMERASE / DNA Topoisomerase / Antibacterial / Drug Target / Fragment-base Lead Discovery

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