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Structure paper

TitleDiscovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 8503-8512, Year 2015
Publish dateAug 12, 2015 (structure data deposition date)
AuthorsZhang, J. / Yang, Q. / Cross, J.B. / Romero, J.A. / Poutsiaka, K.M. / Epie, F. / Bevan, D. / Wang, B. / Zhang, Y. / Chavan, A. ...Zhang, J. / Yang, Q. / Cross, J.B. / Romero, J.A. / Poutsiaka, K.M. / Epie, F. / Bevan, D. / Wang, B. / Zhang, Y. / Chavan, A. / Zhang, X. / Moy, T. / Daniel, A. / Nguyen, K. / Chamberlain, B. / Carter, N. / Shotwell, J. / Silverman, J. / Metcalf, C.A. / Ryan, D. / Lippa, B. / Dolle, R.E.
External linksJ. Med. Chem. / PubMed:26460684
MethodsX-ray diffraction
Resolution1.5 - 2.05 Å
Structure data

PDB-5d6p:
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-5d6q:
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5d7c:
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

Chemicals

ChemComp-57U:
1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea

ChemComp-MPD:
(4S)-2-METHYL-2,4-PENTANEDIOL / precipitant*YM

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-57V:
1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea

ChemComp-MG:
Unknown entry

ChemComp-57W:
1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea

Source
  • staphylococcus aureus (bacteria)
KeywordsISOMERASE/ISOMERASE INHIBITOR / DNA gyrase / GyrB / ligand / structure-based design / ISOMERASE-ISOMERASE INHIBITOR complex

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