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Structure paper

TitleA comprehensive analysis of the protein-ligand interactions in crystal structures of Mycobacterium tuberculosis EthR.
Journal, issue, pagesBiochim Biophys Acta Proteins Proteom, Vol. 1867, Page 248-258, Year 2018
Publish dateSep 17, 2018 (structure data deposition date)
AuthorsTanina, A. / Wohlkonig, A. / Soror, S.H. / Flipo, M. / Villemagne, B. / Prevet, H. / Deprez, B. / Moune, M. / Peree, H. / Meyer, F. ...Tanina, A. / Wohlkonig, A. / Soror, S.H. / Flipo, M. / Villemagne, B. / Prevet, H. / Deprez, B. / Moune, M. / Peree, H. / Meyer, F. / Baulard, A.R. / Willand, N. / Wintjens, R.
External linksBiochim Biophys Acta Proteins Proteom / PubMed:30553830
MethodsX-ray diffraction
Resolution1.5 - 2.5 Å
Structure data

PDB-6hnx:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM35133
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-6hnz:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM41231
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-6ho0:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM41325
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6ho1:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM41974
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6ho2:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM43138
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6ho3:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM43265
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-6ho4:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44693
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6ho5:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44719
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-6ho6:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44725
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6ho7:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44814
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-6ho8:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44815
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-6ho9:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44825
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-6hoa:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44830
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-6hob:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44831
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-6hoc:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44847
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-6hod:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44848
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-6hoe:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44850
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6hof:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44852
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-GFZ:
4-(4-oxidanylidene-1'-propan-2-yl-spiro[3~{H}-chromene-2,4'-piperidine]-6-yl)-~{N}-phenyl-benzamide

ChemComp-HOH:
WATER

ChemComp-GH5:
4,4,4-tris(fluoranyl)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one

ChemComp-GFK:
4,4,4-tris(fluoranyl)-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one

ChemComp-GOL:
GLYCEROL

ChemComp-GFW:
ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]ethanoate

ChemComp-GHN:
ethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylsulfamoyl]phenyl]-1,3-thiazol-2-yl]ethanoate

ChemComp-GJ2:
4-[3-(phenylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide

ChemComp-GFQ:
4-[2-(4-methylpentyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide

ChemComp-GH8:
4-(4-oxidanylidene-1'-propan-2-yl-spiro[3~{H}-chromene-2,4'-piperidine]-6-yl)-~{N}-(phenylmethyl)benzamide

ChemComp-GGK:
4-[3-(methylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide

ChemComp-GHQ:
~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide

ChemComp-GG8:
~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide

ChemComp-GHB:
4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide

ChemComp-GGN:
4-[2-(2-propylpyridin-4-yl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide

ChemComp-GJ5:
4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide

ChemComp-GJE:
4-azido-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide

ChemComp-GHK:
4-[3-(phenylsulfonylamino)prop-1-ynyl]benzenesulfonamide

ChemComp-GH2:
ethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylcarbamoyl]phenyl]-1,3-thiazol-2-yl]ethanoate

ChemComp-GJ8:
4-[2-(phenylsulfonylaminomethyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide

Source
  • mycobacterium tuberculosis cdc1551 (bacteria)
  • mycobacterium tuberculosis (strain atcc 25618 / h37rv) (bacteria)
KeywordsDNA BINDING PROTEIN / HELIX-TURN-HELIX / TETR-FAMILY / COMPLEX / INHIBITOR / DRUG DESIGN / TUBERCULOSIS / ETHIONAMIDE

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