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4DW6
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BU of 4dw6 by Molmil
Novel N-phenyl-phenoxyacetamide derivatives as potential EthR inhibitors and ethionamide boosters. Discovery and optimization using High-Throughput Synthesis.
Descriptor: AMMONIUM ION, GLYCEROL, HTH-type transcriptional regulator EthR, ...
Authors:Flipo, M, Willand, N, Lecat-Guillet, N, Hounsou, C, Desroses, M, Leroux, F, Lens, Z, Villeret, V, Wohlkonig, A, Wintjens, R, Christophe, T, Jeon, H.K, Locht, C, Brodin, P, Baulard, A.R, Deprez, B.
Deposit date:2012-02-24
Release date:2013-03-27
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of novel N-phenylphenoxyacetamide derivatives as EthR inhibitors and ethionamide boosters by combining high-throughput screening and synthesis.
J.Med.Chem., 55, 2012
3QPL
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BU of 3qpl by Molmil
G106W mutant of EthR from Mycobacterium tuberculosis
Descriptor: HTH-type transcriptional regulator EthR
Authors:Carette, X, Willery, E, Hoos, S, Lecat-Guillet, N, Frenois, F, Dirie, B, Villeret, V, England, P, Deprez, B, Locht, C, Willand, N, Baulard, A.
Deposit date:2011-02-14
Release date:2011-12-28
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands.
Nucleic Acids Res., 40, 2012
3SDG
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BU of 3sdg by Molmil
Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.
Descriptor: 4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one, HTH-type transcriptional regulator EthR
Authors:Flipo, M, Desroses, M, Lecat-Guillet, N, Villemagne, B, Blondiaux, N, Leroux, F, Piveteau, C, Mathys, V, Flament, M.P, Siepmann, J, Villeret, V, Wohlkonig, A, Wintjens, R, Soror, S.H, Christophe, T, Jeon, H.K, Locht, C, Brodin, P, D prez, B, Baulard, A.R, Willand, N.
Deposit date:2011-06-09
Release date:2011-12-07
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Ethionamide Boosters. 2. Combining Bioisosteric Replacement and Structure-Based Drug Design To Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.
J.Med.Chem., 55, 2012
3SFI
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BU of 3sfi by Molmil
Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.
Descriptor: 5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one, Transcriptional regulatory repressor protein (TETR-family)
Authors:Flipo, M, Desroses, M, Lecat-Guillet, N, Villemagne, B, Blondiaux, N, Leroux, F, Piveteau, C, Mathys, V, Flament, M.P, Siepmann, J, Villeret, V, Wohlkonig, A, Wintjens, R, Soror, S.H, Christophe, T, Jeon, H.K, Locht, C, Brodin, P, D prez, B, Baulard, A.R, Willand, N.
Deposit date:2011-06-13
Release date:2011-12-07
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Ethionamide Boosters. 2. Combining Bioisosteric Replacement and Structure-Based Drug Design To Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.
J.Med.Chem., 55, 2012
3TP0
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BU of 3tp0 by Molmil
Structural activation of the transcriptional repressor EthR from M. tuberculosis by single amino-acid change mimicking natural and synthetic ligands
Descriptor: 3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile, HTH-type transcriptional regulator EthR
Authors:Carette, X, Blondiaux, N, Willery, E, Hoos, S, Lecat-Guillet, N, Lens, Z, Wohlkonig, A, Wintjens, R, Soror, S, Fr nois, F, Diri, B, Villeret, V, England, P, Lippens, G, Deprez, B, Locht, C, Willand, N, Baulard, A.
Deposit date:2011-09-07
Release date:2011-12-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands.
Nucleic Acids Res., 40, 2011
3Q0W
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BU of 3q0w by Molmil
ETHR From mycobacterium tuberculosis in complex with compound BDM33066
Descriptor: (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one, GLYCEROL, HTH-type transcriptional regulator EthR
Authors:Flipo, M, Desrose, M, Dirie, B, Carette, X, Leroux, F, Lens, Z, Rucktooa, P, Piveteau, C, Demirkaya, F, Locht, C, Villeret, V, Christophe, T, Jeon, H.K, Brodin, P, Deprez, B, Baulard, A, Willand, N.
Deposit date:2010-12-16
Release date:2011-12-21
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands.
Nucleic Acids Res., 40, 2012
3TP3
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BU of 3tp3 by Molmil
Structure of HTH-type transcriptional regulator EthR, G106W mutant
Descriptor: HTH-type transcriptional regulator EthR
Authors:Carette, X.
Deposit date:2011-09-07
Release date:2011-12-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands.
Nucleic Acids Res., 40, 2011

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