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TitleFragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.
Journal, issue, pagesACS Chem. Biol., Vol. 12, Page 1390-1396, Year 2017
Publish dateMar 9, 2016 (structure data deposition date)
AuthorsNikiforov, P.O. / Blaszczyk, M. / Surade, S. / Boshoff, H.I. / Sajid, A. / Delorme, V. / Deboosere, N. / Brodin, P. / Baulard, A.R. / Barry, C.E. ...Nikiforov, P.O. / Blaszczyk, M. / Surade, S. / Boshoff, H.I. / Sajid, A. / Delorme, V. / Deboosere, N. / Brodin, P. / Baulard, A.R. / Barry, C.E. / Blundell, T.L. / Abell, C.
External linksACS Chem. Biol. / PubMed:28314097
MethodsX-ray diffraction
Resolution1.66 - 2.02 Å
Structure data

PDB-5ioy:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-(cyclopentylmethyl)pyrrolidine-1-carboxamide at 1.77A resolution
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-5ioz:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-(cyclopentylmethyl)cyclopentanecarboxamide at 2.02A resolution
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

PDB-5ip6:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-((tetrahydrofuran-3-yl)methyl)pyrrolidine-1-carboxamide at 1.93A resolution
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-5ipa:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with (E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one at 1.78A resolution
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

PDB-5j1r:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with 3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one at 1.92A resolution
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

PDB-5j1u:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide at 1.80A resolution
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5j1y:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with 1-(pyrrolidin-1-yl)-3-(tetrahydrofuran-3-yl)propan-1-one at 1.81A resolution
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-5j3l:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with 1-((2-cyclopentylethyl)sulfonyl)pyrrolidine at 1.66A resolution
Method: X-RAY DIFFRACTION / Resolution: 1.66 Å

Chemicals

ChemComp-6C5:
N-(cyclopentylmethyl)pyrrolidine-1-carboxamide

ChemComp-SO4:
SULFATE ION / Sulfate

ChemComp-HOH:
WATER / Water

ChemComp-6C4:
N-(cyclopentylmethyl)cyclopentanecarboxamide

ChemComp-6C9:
N-{[(3S)-oxolan-3-yl]methyl}pyrrolidine-1-carboxamide

ChemComp-6C8:
(2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one

ChemComp-6FG:
3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one

ChemComp-P93:
N-[(furan-3-yl)methyl]pyrrolidine-1-carboxamide

ChemComp-P87:
3-[(3S)-oxolan-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

ChemComp-6FR:
1-[(2-cyclopentylethyl)sulfonyl]pyrrolidine

Source
  • mycobacterium tuberculosis (strain atcc 25177 / h37ra) (bacteria)
  • mycobacterium tuberculosis (bacteria)
KeywordsTRANSCRIPTION / EthR / represor / boosting effect

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