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Structure paper

TitleFragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 26, Page 1314-1318, Year 2016
Publish dateJul 21, 2015 (structure data deposition date)
AuthorsMesleh, M.F. / Cross, J.B. / Zhang, J. / Kahmann, J. / Andersen, O.A. / Barker, J. / Cheng, R.K. / Felicetti, B. / Wood, M. / Hadfield, A.T. ...Mesleh, M.F. / Cross, J.B. / Zhang, J. / Kahmann, J. / Andersen, O.A. / Barker, J. / Cheng, R.K. / Felicetti, B. / Wood, M. / Hadfield, A.T. / Scheich, C. / Moy, T.I. / Yang, Q. / Shotwell, J. / Nguyen, K. / Lippa, B. / Dolle, R. / Ryan, M.D.
External linksBioorg. Med. Chem. Lett. / PubMed:26786695
MethodsX-ray diffraction
Resolution1.2 - 1.6 Å
Structure data

PDB-5cph:
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-5ctu:
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-5ctw:
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-5ctx:
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5cty:
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-EVO:
(3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one

ChemComp-SO4:
SULFATE ION

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

ChemComp-HOH:
WATER

ChemComp-CL:
Unknown entry

ChemComp-54X:
5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one

ChemComp-MG:
Unknown entry

ChemComp-55D:
2-(butanoylamino)thiophene-3-carboxamide

ChemComp-55G:
4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one

ChemComp-55H:
3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one

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

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