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TitleDiscovery and Characterization of a Class of Pyrazole Inhibitors of Bacterial Undecaprenyl Pyrophosphate Synthase.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 7299-7304, Year 2016
Publish dateJun 14, 2016 (structure data deposition date)
AuthorsConcha, N. / Huang, J. / Bai, X. / Benowitz, A. / Brady, P. / Grady, L.C. / Kryn, L.H. / Holmes, D. / Ingraham, K. / Jin, Q. ...Concha, N. / Huang, J. / Bai, X. / Benowitz, A. / Brady, P. / Grady, L.C. / Kryn, L.H. / Holmes, D. / Ingraham, K. / Jin, Q. / Pothier Kaushansky, L. / McCloskey, L. / Messer, J.A. / O'Keefe, H. / Patel, A. / Satz, A.L. / Sinnamon, R.H. / Schneck, J. / Skinner, S.R. / Summerfield, J. / Taylor, A. / Taylor, J.D. / Evindar, G. / Stavenger, R.A.
External linksJ. Med. Chem. / PubMed:27379833
MethodsX-ray diffraction
Resolution2.3 - 3.2 Å
Structure data

PDB-5kh2:
Crystal Structure of Steptococcus pneumoniae Undecaprenyl pyrophosphate Synthase (UPPS)
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-5kh4:
Crystal Structure of Steptococcus pneumoniae Undecaprenyl pyrophosphate Synthase (UPPS) with FARNESYL DIPHOSPHATE
Method: X-RAY DIFFRACTION / Resolution: 3.2 Å

PDB-5kh5:
Crystal Structure of Steptococcus pneumoniae Undecaprenyl pyrophosphate Synthase (UPPS) IN COMPLEX WITH ~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.63 Å

Chemicals

ChemComp-HOH:
WATER

ChemComp-FPP:
FARNESYL DIPHOSPHATE

ChemComp-6TC:
~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide

Source
  • streptococcus pneumoniae serotype 4 (strain atcc baa-334 / tigr4) (bacteria)
KeywordsTRANSFERASE / UPPS / native / bacterial / undecaprenyl S. pneumoniae / TRANSFERASE/TRANSFERASE INHIBITOR / TRANSFERASE-TRANSFERASE INHIBITOR complex

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