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4RE9
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BU of 4re9 by Molmil
Crystal structure of human insulin degrading enzyme (IDE) in complex with compound 71290
Descriptor: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-5-yl}methyl)benzamide, ...
Authors:Liang, W.G, Deprez, R, Deprez, B, Tang, W.J.
Deposit date:2014-09-22
Release date:2015-09-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.908 Å)
Cite:Catalytic site inhibition of insulin-degrading enzyme by a small molecule induces glucose intolerance in mice.
Nat Commun, 6, 2015
2YPU
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BU of 2ypu by Molmil
human insulin degrading enzyme E111Q in complex with inhibitor compound 41367
Descriptor: 2-[[2-[[(2S)-3-(3H-IMIDAZOL-4-YL)-1-METHOXY-1-OXO-PROPAN-2-YL]AMINO]-2-OXO-ETHYL]-(PHENYLMETHYL)AMINO]ETHANOIC ACID, INSULIN-DEGRADING ENZYME, ZINC ION
Authors:Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.-J.
Deposit date:2012-11-01
Release date:2012-11-28
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Imidazole-Derived 2-[N-Carbamoylmethyl-Alkylamino]Acetic Acids,Substrate-Dependent Modulators of Insulin-Degrading Enzyme in Amyloid-Beta Hydrolysis
Eur J Med Chem, 79C, 2014
4QIA
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BU of 4qia by Molmil
Crystal structure of human insulin degrading enzyme (ide) in complex with inhibitor N-benzyl-N-(carboxymethyl)glycyl-L-histidine
Descriptor: Insulin-degrading enzyme, N-benzyl-N-(carboxymethyl)glycyl-L-histidine, ZINC ION
Authors:Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J.
Deposit date:2014-05-30
Release date:2015-05-13
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.202 Å)
Cite:Structure-activity relationships of imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, dual binders of human insulin-degrading enzyme.
Eur.J.Med.Chem., 90, 2015
3G1O
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BU of 3g1o by Molmil
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
3G1L
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BU of 3g1l by Molmil
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
3G1M
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BU of 3g1m by Molmil
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
4DWK
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BU of 4dwk by Molmil
Structure of cystein free insulin degrading enzyme with compound bdm41671 ((s)-2-{2-[carboxymethyl-(3-phenyl-propyl)-amino]-acetylamino}-3-(1h-imidazol-4-yl)-propionic acid methyl ester)
Descriptor: Insulin-degrading enzyme, ZINC ION, methyl N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-L-histidinate
Authors:Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J.
Deposit date:2012-02-24
Release date:2013-04-03
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, substrate-dependent modulators of insulin-degrading enzyme in amyloid-beta hydrolysis.
Eur.J.Med.Chem., 79, 2014
4DTT
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BU of 4dtt by Molmil
Crystal structure of human insulin degrading enzyme (ide) in complex with compund 41367
Descriptor: 2-[[2-[[(2S)-3-(3H-IMIDAZOL-4-YL)-1-METHOXY-1-OXO-PROPAN-2-YL]AMINO]-2-OXO-ETHYL]-(PHENYLMETHYL)AMINO]ETHANOIC ACID, Insulin-degrading enzyme, ZINC ION
Authors:Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J.
Deposit date:2012-02-21
Release date:2013-02-27
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.22 Å)
Cite:Imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, substrate-dependent modulators of insulin-degrading enzyme in amyloid-beta hydrolysis.
Eur.J.Med.Chem., 79, 2014
4IFH
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BU of 4ifh by Molmil
Crystal structure of human insulin degrading enzyme (IDE) in complex with compound BDM44619
Descriptor: Insulin-degrading enzyme, N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide, ZINC ION
Authors:Liang, W.G, Guo, Q, Deprez, R, Deprez, B, Tang, W.
Deposit date:2012-12-14
Release date:2013-12-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.286 Å)
Cite:Catalytic site inhibition of insulin-degrading enzyme by a small molecule induces glucose intolerance in mice.
Nat Commun, 6, 2015
4GS8
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BU of 4gs8 by Molmil
Structure analysis of cysteine free insulin degrading enzyme (ide) with compound bdm43079 [{[(s)-2-(1h-imidazol-4-yl)-1-methylcarbamoyl-ethylcarbamoyl]-methyl}-(3-phenyl-propyl)-amino]-acetic acid
Descriptor: Insulin-degrading enzyme, N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-histidinamide, ZINC ION
Authors:Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J.
Deposit date:2012-08-27
Release date:2013-08-28
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, substrate-dependent modulators of insulin-degrading enzyme in amyloid-beta hydrolysis.
Eur.J.Med.Chem., 79, 2014
4GSC
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BU of 4gsc by Molmil
Structure analysis of insulin degrading enzyme with compound bdm41559 ((s)-2-[2-(carboxymethyl-phenethyl-amino)-acetylamino]-3-(1h-imidazol-4-yl)-propionic acid methyl ester)
Descriptor: Insulin-degrading enzyme, ZINC ION, methyl N-(carboxymethyl)-N-(2-phenylethyl)glycyl-L-histidinate
Authors:Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J.
Deposit date:2012-08-27
Release date:2013-08-28
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, substrate-dependent modulators of insulin-degrading enzyme in amyloid-beta hydrolysis.
Eur.J.Med.Chem., 79, 2014
4GSF
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BU of 4gsf by Molmil
The structure analysis of cysteine free insulin degrading enzyme (ide) with (s)-2-{2-[carboxymethyl-(3-phenyl-propionyl)-amino]-acetylamino}-3-(3h-imidazol-4-yl)-propionic acid methyl ester
Descriptor: Insulin-degrading enzyme, ZINC ION, methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D-histidinate
Authors:Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J.
Deposit date:2012-08-27
Release date:2013-08-28
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure-activity relationships of imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, dual binders of human insulin-degrading enzyme.
Eur.J.Med.Chem., 90, 2015
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
4NXO
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BU of 4nxo by Molmil
Crystal Structure of Insulin Degrading Enzyme in complex with BDM44768
Descriptor: 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Liang, W.G, Deprez, R, Deprez, B, Tang, W.
Deposit date:2013-12-09
Release date:2015-10-07
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Catalytic site inhibition of insulin-degrading enzyme by a small molecule induces glucose intolerance in mice.
Nat Commun, 6, 2015
8AEB
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BU of 8aeb by Molmil
SARS-CoV-2 Main Protease complexed with N-(pyridin-3-ylmethyl)thioformamide
Descriptor: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-(pyridin-3-ylmethyl)thioformamide, ...
Authors:Hanoulle, X, Charton, J, Deprez, B.
Deposit date:2022-07-12
Release date:2023-03-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Novel dithiocarbamates selectively inhibit 3CL protease of SARS-CoV-2 and other coronaviruses.
Eur.J.Med.Chem., 250, 2023
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
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
3O8G
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BU of 3o8g by Molmil
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
3O8H
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BU of 3o8h by Molmil
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
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
3Q0V
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BU of 3q0v by Molmil
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
3Q0U
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BU of 3q0u by Molmil
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
4M3F
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BU of 4m3f by Molmil
Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches
Descriptor: HTH-type transcriptional regulator EthR, N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
Authors: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.
Deposit date:2013-08-06
Release date:2014-06-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite: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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BU of 4m3d by Molmil
Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches
Descriptor: 4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide, HTH-type transcriptional regulator EthR
Authors: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.
Deposit date:2013-08-06
Release date:2014-06-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite: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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BU of 4m3e by Molmil
Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches
Descriptor: 4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide, HTH-type transcriptional regulator EthR
Authors: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.
Deposit date:2013-08-06
Release date:2014-06-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.109 Å)
Cite: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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