4CVY
 
 | | Crystal structure of the M. tuberculosis sulfate ester dioxygenase Rv3406 in complex with iron. | | 分子名称: | DIOXYGENASE RV3406/MT3514, FE (III) ION, NITRATE ION | | 著者 | Neres, J, Hartkoorn, R.C, Chiarelli, L.R, Gadupudi, R, Pasca, M, Mori, G, Farina, D, Salina, S, Makarov, V, Kolly, G.S, Molteni, E, Binda, C, Dhar, N, Ferrari, S, Brodin, P, Delorme, V, Landry, V, de Jesus Lopes Ribeiro, A.L, Saxena, P, Pojer, F, Venturelli, A, Carta, A, Luciani, R, Porta, A, Zanoni, G, De Rossi, E, Costi, M.P, Riccardi, G, Cole, S.T. | | 登録日 | 2014-03-31 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 2-Carboxyquinoxalines Kill Mycobacterium Tuberculosis Through Noncovalent Inhibition of Dpre1.
Acs Chem.Biol., 10, 2015
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3Q0V
 | | ETHR From mycobacterium tuberculosis in complex with compound bdm31369 | | 分子名称: | 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 | | 著者 | 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. | | 登録日 | 2010-12-16 | | 公開日 | 2012-01-11 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | 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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4DW6
 | | Novel N-phenyl-phenoxyacetamide derivatives as potential EthR inhibitors and ethionamide boosters. Discovery and optimization using High-Throughput Synthesis. | | 分子名称: | AMMONIUM ION, GLYCEROL, HTH-type transcriptional regulator EthR, ... | | 著者 | 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. | | 登録日 | 2012-02-24 | | 公開日 | 2013-03-27 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 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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4M3B
 | | Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | | 分子名称: | 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide, HTH-type transcriptional regulator EthR | | 著者 | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | | 登録日 | 2013-08-06 | | 公開日 | 2014-06-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.001 Å) | | 主引用文献 | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
J.Med.Chem., 57, 2014
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4M3F
 | | Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | | 分子名称: | HTH-type transcriptional regulator EthR, N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide | | 著者 | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | | 登録日 | 2013-08-06 | | 公開日 | 2014-06-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
J.Med.Chem., 57, 2014
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4M3D
 | | Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | | 分子名称: | 4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide, HTH-type transcriptional regulator EthR | | 著者 | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | | 登録日 | 2013-08-06 | | 公開日 | 2014-06-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
J.Med.Chem., 57, 2014
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4M3E
 | | Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | | 分子名称: | 4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide, HTH-type transcriptional regulator EthR | | 著者 | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | | 登録日 | 2013-08-06 | | 公開日 | 2014-06-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.109 Å) | | 主引用文献 | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
J.Med.Chem., 57, 2014
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4M3G
 | | Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | | 分子名称: | 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide, HTH-type transcriptional regulator EthR | | 著者 | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | | 登録日 | 2013-08-06 | | 公開日 | 2014-06-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
J.Med.Chem., 57, 2014
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3Q0U
 | | EthR from Mycobacterium tuberculosis in complex with compound BDM31379 | | 分子名称: | 2-phenyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone, HTH-type transcriptional regulator EthR | | 著者 | 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. | | 登録日 | 2010-12-16 | | 公開日 | 2012-01-11 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | 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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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. | | 分子名称: | 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) | | 著者 | 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. | | 登録日 | 2011-06-13 | | 公開日 | 2011-12-07 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | 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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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. | | 分子名称: | 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 | | 著者 | 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. | | 登録日 | 2011-06-09 | | 公開日 | 2011-12-07 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | 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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7RBX
 | | Crystal structure of isocitrate lyase and phosphorylmutase:isocitrate lyase from Brucella melitensis biovar Abortus 2308 bound to itaconic acid | | 分子名称: | 1,2-ETHANEDIOL, 2-methylidenebutanedioic acid, Isocitrase, ... | | 著者 | Seattle Structural Genomics Center for Infectious Disease, Edwards, T.E, Abendroth, J, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | 登録日 | 2021-07-06 | | 公開日 | 2021-10-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Aconitate decarboxylase 1 participates in the control of pulmonary Brucella infection in mice.
Plos Pathog., 17, 2021
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2NC8
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4P8P
 | | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127 | | 分子名称: | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 3-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Neres, J, Pojer, F, Cole, S.T. | | 登録日 | 2014-03-31 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
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4P8Y
 | | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty21c | | 分子名称: | 3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | | 著者 | Neres, J, Pojer, F, Cole, S.T. | | 登録日 | 2014-04-01 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
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4P8N
 | | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN118 | | 分子名称: | 3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | | 著者 | Neres, J, Pojer, F, Cole, S.T. | | 登録日 | 2014-03-31 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
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4P8K
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4P8C
 | | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127 | | 分子名称: | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Neres, J, Pojer, F, Cole, S.T. | | 登録日 | 2014-03-31 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
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4P8L
 | | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty36c | | 分子名称: | 3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | | 著者 | Neres, J, Pojer, F, Cole, S.T. | | 登録日 | 2014-03-31 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
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4P8T
 | | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN129 | | 分子名称: | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Neres, J, Pojer, F, Cole, S.T. | | 登録日 | 2014-04-01 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
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4P8M
 | | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN114 | | 分子名称: | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Neres, J, Pojer, F, Cole, S.T. | | 登録日 | 2014-03-31 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
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3Q0W
 | | ETHR From mycobacterium tuberculosis in complex with compound BDM33066 | | 分子名称: | (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 | | 著者 | 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. | | 登録日 | 2010-12-16 | | 公開日 | 2011-12-21 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | 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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5N1I
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5N1C
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5IOY
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-(cyclopentylmethyl)pyrrolidine-1-carboxamide at 1.77A resolution | | 分子名称: | N-(cyclopentylmethyl)pyrrolidine-1-carboxamide, SULFATE ION, TetR-family transcriptional regulatory repressor protein | | 著者 | Blaszczyk, M, Surade, S, Nikiforov, P.O, Abell, C, Blundell, T.L. | | 登録日 | 2016-03-09 | | 公開日 | 2017-03-29 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.
ACS Chem. Biol., 12, 2017
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