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TitleX-ray Crystal Structures of Escherichia coli RNA Polymerase with Switch Region Binding Inhibitors Enable Rational Design of Squaramides with an Improved Fraction Unbound to Human Plasma Protein.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 3156-3171, Year 2015
Publish dateFeb 25, 2015 (structure data deposition date)
AuthorsMolodtsov, V. / Fleming, P.R. / Eyermann, C.J. / Ferguson, A.D. / Foulk, M.A. / McKinney, D.C. / Masse, C.E. / Buurman, E.T. / Murakami, K.S.
External linksJ. Med. Chem. / PubMed:25798859
MethodsX-ray diffraction
Resolution3.571 - 3.844 Å
Structure data

PDB-4yfk:
Escherichia coli RNA polymerase in complex with squaramide compound 8.
Method: X-RAY DIFFRACTION / Resolution: 3.571 Å

PDB-4yfn:
Escherichia coli RNA polymerase in complex with squaramide compound 14 (N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide)
Method: X-RAY DIFFRACTION / Resolution: 3.817 Å

PDB-4yfx:
Escherichia coli RNA polymerase in complex with Myxopyronin B
Method: X-RAY DIFFRACTION / Resolution: 3.844 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-ZN:
Unknown entry

ChemComp-4C6:
3,5-dimethyl-N-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide

ChemComp-4C2:
N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

ChemComp-4C4:
Myxopyronin B

Source
  • escherichia coli o139:h28 (strain e24377a / etec) (bacteria)
  • escherichia coli (strain k12) (bacteria)
Keywordstranscription/transcription inhibitor / switch region / squaramide / transcription-inhibitor complex / transcription-transcription inhibitor complex

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