4DW6
| 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
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3G1L
| EthR from Mycobacterium tuberculosis in complex with compound BDM14744 | Descriptor: | 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole, TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR | Authors: | Willand, N, Dirie, B, Carette, X, Bifani, P, Singhal, A, Desroses, M, Leroux, F, Willery, E, Mathys, V, Deprez-Poulain, R, Delcroix, G, Frenois, F, Aumercier, M, Locht, C, Villeret, V, Deprez, B, Baulard, A.R. | Deposit date: | 2009-01-30 | Release date: | 2009-07-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Synthetic EthR inhibitors boost antituberculous activity of ethionamide. Nat.Med. (N.Y.), 15, 2009
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3G1O
| EthR from Mycobacterium tuberculosis in complex with compound BDM14500 | Descriptor: | TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR, tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate | Authors: | Willand, N, Dirie, B, Carette, X, Bifani, P, Singhal, A, Desroses, M, Leroux, F, Willery, E, Mathys, V, Deprez-Poulain, R, Delcroix, G, Frenois, F, Aumercier, M, Locht, C, Villeret, V, Deprez, B, Baulard, A.R. | Deposit date: | 2009-01-30 | Release date: | 2009-07-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Synthetic EthR inhibitors boost antituberculous activity of ethionamide. NAT.MED. (N.Y.), 15, 2009
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3G1M
| EthR from Mycobacterium tuberculosis in complex with compound BDM31381 | Descriptor: | 1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine, TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR | Authors: | Willand, N, Dirie, B, Carette, X, Bifani, P, Singhal, A, Desroses, M, Leroux, F, Willery, E, Mathys, V, Deprez-Poulain, R, Delcroix, G, Frenois, F, Aumercier, M, Locht, C, Villeret, V, Deprez, B, Baulard, A.R. | Deposit date: | 2009-01-30 | Release date: | 2009-07-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Synthetic EthR inhibitors boost antituberculous activity of ethionamide. Nat.Med. (N.Y.), 15, 2009
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4Q0C
| 3.1 A resolution crystal structure of the B. pertussis BvgS periplasmic domain | Descriptor: | Virulence sensor protein BvgS | Authors: | Dupre, E, Herrou, J, Lensink, M.F, Wintjens, R, Lebedev, A, Crosson, S, Villeret, V, Locht, C, Antoine, R, Jacob-Dubuisson, F. | Deposit date: | 2014-04-01 | Release date: | 2015-02-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Virulence Regulation with Venus Flytrap Domains: Structure and Function of the Periplasmic Moiety of the Sensor-Kinase BvgS. Plos Pathog., 11, 2015
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2DVZ
| Structure of a periplasmic transporter | Descriptor: | CADMIUM ION, GLUTAMIC ACID, Putative exported protein | Authors: | Huvent, I, Belrhali, H, Antoine, R, Bompard, C, Locht, C, Jacob-Dubuisson, F, Villeret, V. | Deposit date: | 2006-08-01 | Release date: | 2006-11-07 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural analysis of Bordetella pertussis BugE solute receptor in a bound conformation ACTA CRYSTALLOGR.,SECT.D, 62, 2006
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3QPL
| 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
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3TP0
| 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
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3MPL
| Crystal Structure of Bordetella pertussis BvgS VFT2 domain (Double Mutant F375E/Q461E) | Descriptor: | 1,2-ETHANEDIOL, Virulence sensor protein bvgS | Authors: | Herrou, J, Bompard, C, Wintjens, R, Dupre, E, Willery, E, Villeret, V, Locht, C, Antoine, R, Jacob-Dubuisson, F. | Deposit date: | 2010-04-27 | Release date: | 2010-10-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Periplasmic domain of the sensor-kinase BvgS reveals a new paradigm for the Venus flytrap mechanism. Proc.Natl.Acad.Sci.USA, 107, 2010
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3MPK
| Crystal Structure of Bordetella pertussis BvgS periplasmic VFT2 domain | Descriptor: | ACETATE ION, GLYCEROL, Virulence sensor protein bvgS | Authors: | Herrou, J, Bompard, C, Wintjens, R, Dupre, E, Willery, E, Villeret, V, Locht, C, Antoine, R, Jacob-Dubuisson, F. | Deposit date: | 2010-04-27 | Release date: | 2010-10-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Periplasmic domain of the sensor-kinase BvgS reveals a new paradigm for the Venus flytrap mechanism. Proc.Natl.Acad.Sci.USA, 107, 2010
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3O8G
| EthR from Mycobacterium tuberculosis in complex with compound BDM14801 | Descriptor: | 1-(azidoacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine, TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR | Authors: | Willand, N, Desroses, M, Toto, P, Diri, B, Lens, Z, Villeret, V, Rucktooa, P, Locht, C, Baulard, A, Deprez, B. | Deposit date: | 2010-08-03 | Release date: | 2010-09-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Exploring drug target flexibility using in situ click chemistry: application to a mycobacterial transcriptional regulator. Acs Chem.Biol., 5, 2010
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3Q0V
| ETHR From mycobacterium tuberculosis in complex with compound bdm31369 | Descriptor: | 4-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one, HTH-type transcriptional regulator EthR | Authors: | Flipo, M, Desroses, M, Dirie, B, Carette, X, Leroux, F, Lens, Z, Rucktooa, P, Leroux, F, 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: | 2012-01-11 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design, synthesis and optimization of new EthR inhibitors. A new alternative approach to fight tuberculosis by boosting ethionamide To be Published
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3Q0U
| EthR from Mycobacterium tuberculosis in complex with compound BDM31379 | Descriptor: | 2-phenyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone, HTH-type transcriptional regulator EthR | Authors: | Flipo, M, Desroses, M, Dirie, B, Carette, X, Lens, Z, Rucktooa, P, Leroux, F, 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: | 2012-01-11 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design, synthesis and optimization of new EthR inhibitors. A new alternative approach to fight tuberculosis by boosting ethionamide To be Published
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3SDG
| 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
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3SFI
| 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
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3Q0W
| 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
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1U9N
| Crystal structure of the transcriptional regulator EthR in a ligand bound conformation opens therapeutic perspectives against tuberculosis and leprosy | Descriptor: | HEXADECYL OCTANOATE, Transcriptional repressor EthR | Authors: | Frenois, F, Engohang-Ndong, J, Locht, C, Baulard, A.R, Villeret, V. | Deposit date: | 2004-08-10 | Release date: | 2004-11-16 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of EthR in a Ligand Bound Conformation Reveals Therapeutic Perspectives against Tuberculosis Mol.Cell, 16, 2004
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1U9O
| Crystal structure of the transcriptional regulator EthR in a ligand bound conformation | Descriptor: | HEXADECYL OCTANOATE, Transcriptional repressor EthR | Authors: | Frenois, F, Engohang-Ndong, J, Locht, C, Baulard, A.R, Villeret, V. | Deposit date: | 2004-08-10 | Release date: | 2004-11-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structure of EthR in a Ligand Bound Conformation Reveals Therapeutic Perspectives against Tuberculosis Mol.Cell, 16, 2004
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3O8H
| EthR from Mycobacterium tuberculosis in complex with compound BDM14950 | Descriptor: | 4-iodo-N-[(1-{2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)methyl]benzenesulfonamide, Transcriptional Regulatory Repressor protein (TETR-Family) EthR | Authors: | Willand, N, Desroses, M, Toto, P, Diri, B, Lens, Z, Villeret, V, Rucktooa, P, Locht, C, Baulard, A, Deprez, B. | Deposit date: | 2010-08-03 | Release date: | 2010-09-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Exploring drug target flexibility using in situ click chemistry: application to a mycobacterial transcriptional regulator. Acs Chem.Biol., 5, 2010
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6ZJ8
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2QPQ
| Structure of Bug27 from Bordetella pertussis | Descriptor: | CITRIC ACID, protein Bug27 | Authors: | Herrou, J, Bompard, C. | Deposit date: | 2007-07-25 | Release date: | 2007-08-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structure-based mechanism of ligand binding for periplasmic solute-binding protein of the Bug family. J.Mol.Biol., 373, 2007
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4QKY
| Crystal Structure Analysis of the Membrane Transporter FhaC | Descriptor: | Filamentous hemagglutinin transporter protein FhaC, PHOSPHATE ION | Authors: | Maier, T, Clantin, B, Gruss, F, Dewitte, F, Delattre, A.S, Jacob-Dubuisson, F, Hiller, S, Villeret, V. | Deposit date: | 2014-06-10 | Release date: | 2014-10-22 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Conserved Omp85 lid-lock structure and substrate recognition in FhaC Nat Commun, 6, 2015
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5ICJ
| Crystal structure of the Mycobacterium tuberculosis transcriptional repressor EthR2 in complex with BDM41420 | Descriptor: | 4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one, Probable transcriptional regulatory protein | Authors: | Wohlkonig, A, Remaut, H, Tanina, A, Meyer, F, Willand, N, Baulard, A.R, Wintjens, R. | Deposit date: | 2016-02-23 | Release date: | 2017-04-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Reversion of antibiotic resistance in Mycobacterium tuberculosis by spiroisoxazoline SMARt-420. Science, 355, 2017
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4QL0
| Crystal Structure Analysis of the Membrane Transporter FhaC (double mutant V169T, I176N) | Descriptor: | DI(HYDROXYETHYL)ETHER, Filamentous hemagglutinin transporter protein FhaC, HEXAETHYLENE GLYCOL, ... | Authors: | Maier, T, Clantin, B, Gruss, F, Dewitte, F, Delattre, A.S, Jacob-Dubuisson, F, Hiller, S, Villeret, V. | Deposit date: | 2014-06-10 | Release date: | 2015-06-17 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Conserved Omp85 lid-lock structure and substrate recognition in FhaC Nat Commun, 6, 2015
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2F5X
| Structure of periplasmic binding protein BugD | Descriptor: | ASPARTIC ACID, BugD | Authors: | Huvent, I, Belrhali, H, Antoine, R, Bompard, C, Jacob-Dubuisson, F, Villeret, V. | Deposit date: | 2005-11-28 | Release date: | 2006-01-24 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Crystal Structure of Bordetella pertussis BugD Solute Receptor Unveils the Basis of Ligand Binding in a New Family of Periplasmic Binding Proteins J.Mol.Biol., 356, 2006
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