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3G1M
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EthR from Mycobacterium tuberculosis in complex with compound BDM31381
分子名称: 1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine, TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR
著者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.
登録日2009-01-30
公開日2009-07-21
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Synthetic EthR inhibitors boost antituberculous activity of ethionamide.
Nat.Med. (N.Y.), 15, 2009
3G1L
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EthR from Mycobacterium tuberculosis in complex with compound BDM14744
分子名称: 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole, TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR
著者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.
登録日2009-01-30
公開日2009-07-21
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Synthetic EthR inhibitors boost antituberculous activity of ethionamide.
Nat.Med. (N.Y.), 15, 2009
3G1O
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EthR from Mycobacterium tuberculosis in complex with compound BDM14500
分子名称: TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR, tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
著者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.
登録日2009-01-30
公開日2009-07-21
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Synthetic EthR inhibitors boost antituberculous activity of ethionamide.
NAT.MED. (N.Y.), 15, 2009
3O8H
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EthR from Mycobacterium tuberculosis in complex with compound BDM14950
分子名称: 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
著者Willand, N, Desroses, M, Toto, P, Diri, B, Lens, Z, Villeret, V, Rucktooa, P, Locht, C, Baulard, A, Deprez, B.
登録日2010-08-03
公開日2010-09-01
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Exploring drug target flexibility using in situ click chemistry: application to a mycobacterial transcriptional regulator.
Acs Chem.Biol., 5, 2010
3O8G
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EthR from Mycobacterium tuberculosis in complex with compound BDM14801
分子名称: 1-(azidoacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine, TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR
著者Willand, N, Desroses, M, Toto, P, Diri, B, Lens, Z, Villeret, V, Rucktooa, P, Locht, C, Baulard, A, Deprez, B.
登録日2010-08-03
公開日2010-09-01
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Exploring drug target flexibility using in situ click chemistry: application to a mycobacterial transcriptional regulator.
Acs Chem.Biol., 5, 2010
5KS5
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Structure of the C-terminal Helical Repeat Domain of Elongation Factor 2 Kinase
分子名称: Eukaryotic elongation factor 2 kinase
著者Piserchio, A, Will, N, Snyder, I, Ferguson, S.B, Giles, D.H, Dalby, K.N, Ghose, R.
登録日2016-07-07
公開日2016-09-14
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Structure of the C-Terminal Helical Repeat Domain of Eukaryotic Elongation Factor 2 Kinase.
Biochemistry, 55, 2016
3Q3S
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EthR from Mycobacterium tuberculosis in complex with compound BDM5683
分子名称: 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]acetamide, HTH-type transcriptional regulator EthR
著者Lens, Z, Willand, N, Villeret, V.
登録日2010-12-22
公開日2012-01-18
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献EthR from Mycobacterium tuberculosis in complex with compound BDM5683
To be Published
6NX4
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Structure of the C-terminal Helical Repeat Domain of Eukaryotic Elongation Factor 2 Kinase (eEF-2K)
分子名称: Eukaryotic elongation factor 2 kinase
著者Piserchio, A, Will, N, Giles, D.H, Hajredini, F, Dalby, K.N, Ghose, R.
登録日2019-02-08
公開日2019-05-29
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Solution Structure of the Carboxy-Terminal Tandem Repeat Domain of Eukaryotic Elongation Factor 2 Kinase and Its Role in Substrate Recognition.
J.Mol.Biol., 431, 2019
4M3B
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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
5ICJ
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BU of 5icj by Molmil
Crystal structure of the Mycobacterium tuberculosis transcriptional repressor EthR2 in complex with BDM41420
分子名称: 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
著者Wohlkonig, A, Remaut, H, Tanina, A, Meyer, F, Willand, N, Baulard, A.R, Wintjens, R.
登録日2016-02-23
公開日2017-04-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Reversion of antibiotic resistance in Mycobacterium tuberculosis by spiroisoxazoline SMARt-420.
Science, 355, 2017
3QPL
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G106W mutant of EthR from Mycobacterium tuberculosis
分子名称: HTH-type transcriptional regulator EthR
著者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.
登録日2011-02-14
公開日2011-12-28
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (3.2 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
3TP0
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Structural activation of the transcriptional repressor EthR from M. tuberculosis by single amino-acid change mimicking natural and synthetic ligands
分子名称: 3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile, HTH-type transcriptional regulator EthR
著者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.
登録日2011-09-07
公開日2011-12-21
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.9 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, 2011
3Q0W
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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
3SFI
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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
3SDG
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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
4M3F
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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
4M3D
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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
4M3E
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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
4M3G
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BU of 4m3g by Molmil
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
2QEJ
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Crystal structure of a Staphylococcus aureus protein (SSL7) in complex with Fc of human IgA1
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GLYCEROL, ...
著者Ramsland, P.A, Willoughby, N, Trist, H.M, Farrugia, W, Hogarth, P.M, Fraser, J.D, Wines, B.D.
登録日2007-06-26
公開日2007-09-18
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Structural basis for evasion of IgA immunity by Staphylococcus aureus revealed in the complex of SSL7 with Fc of human IgA1
Proc.Natl.Acad.Sci.Usa, 104, 2007
8RCW
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Crystal structure of the Mycobacterium tuberculosis regulator VirS (N-terminal fragment 4-208) in complex with the lead compound SMARt751
分子名称: 4,4,4-tris(fluoranyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]butan-1-one, HTH-type transcriptional regulator VirS
著者Grosse, C, Sigoillot, M, Megalizzi, V, Tanina, A, Willand, N, Baulard, A.R, Wintjens, R.
登録日2023-12-07
公開日2024-04-10
実験手法X-RAY DIFFRACTION (1.692 Å)
主引用文献Crystal structure of the Mycobacterium tuberculosis VirS regulator reveals its interaction with the lead compound SMARt751.
J.Struct.Biol., 216, 2024
4DW6
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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
3Q0V
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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
3Q0U
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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
7SHQ
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Structure of a functional construct of eukaryotic elongation factor 2 kinase in complex with calmodulin.
分子名称: CALCIUM ION, Calmodulin-1, Eukaryotic elongation factor 2 kinase,Eukaryotic elongation factor 2 kinase, ...
著者Piserchio, A, Isiorho, E.A, Jeruzalmi, D, Dalby, K.N, Ghose, R.
登録日2021-10-11
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Structural basis for the calmodulin-mediated activation of eukaryotic elongation factor 2 kinase.
Sci Adv, 8, 2022

 

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