8RCX
 
 | | Crystal structure of the Mycobacterium tuberculosis regulator VirS (N-terminal fragment 4-208) in complex with the drug candidate alpibectir | | Descriptor: | 4,4,4-tris(fluoranyl)-1-[3-(trifluoromethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one, HTH-type transcriptional regulator VirS | | Authors: | Edoo, Z, Frita, R, Grosse, C, Bourotte, M, Moune, M, Antoine, R, Trebosc, V, Schellhorn, B, Dreneau, A, Hofmann, L, Kemmer, C, Lociuro, S, Dale, G.E, Jung, F, Perez-Herran, E, Mendoza, A, Rebollo Lopez, M.J, Ghidelli-Disse, S, Drewes, G, Mathys, V, Soetaert, K, Megalizzi, V, Wintjens, R, Barros Aguirre, D, Remuinan, M.D, Gitzinger, M, Deprez, B, Willand, N, Pieren, M, Baulard, A.R. | | Deposit date: | 2023-12-07 | | Release date: | 2025-10-29 | | Method: | X-RAY DIFFRACTION (1.494 Å) | | Cite: | Clinical candidate alpibectir rejuvenates ethionamide for treating tuberculosis
To Be Published
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
5N1I
 | |
5N1C
 | |
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
|
|
5N7O
 | | EthR2 in complex with SMARt-420 compound | | 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, Wintjens, R. | | Deposit date: | 2017-02-21 | | Release date: | 2017-04-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural analysis of the interaction between spiroisoxazoline SMARt-420 and the Mycobacterium tuberculosis repressor EthR2.
Biochem. Biophys. Res. Commun., 487, 2017
|
|
9RJI
 | | Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin-derivative KV29a (compound 5) | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-4-oxidanyl-pyridine-3-carboxamide | | Authors: | Publicola, G, Mourey, L, Valderrama, K, Hartkoorn, R, Maveyraud, L. | | Deposit date: | 2025-06-12 | | Release date: | 2026-02-11 | | Last modified: | 2026-02-25 | | Method: | X-RAY DIFFRACTION (1.766 Å) | | Cite: | Optimizing the Antibiotic Potency and Metabolic Stability of Pyridomycin Using a Semisynthetic Approach.
J.Med.Chem., 69, 2026
|
|
9RJJ
 | | Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV37a (compound 9) | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-2,3-bis(oxidanyl)benzamide | | Authors: | Publicola, G, Mourey, L, Valderrama, K, Hartkoorn, R, Maveyraud, L. | | Deposit date: | 2025-06-12 | | Release date: | 2026-02-11 | | Last modified: | 2026-02-25 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Optimizing the Antibiotic Potency and Metabolic Stability of Pyridomycin Using a Semisynthetic Approach.
J.Med.Chem., 69, 2026
|
|
9RJN
 | | Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV32a (compound 14) | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-oxidanyl-pyrazine-2-carboxamide | | Authors: | Publicola, G, Mourey, L, Valderrama, K, Hartkoorn, R, Maveyraud, L. | | Deposit date: | 2025-06-12 | | Release date: | 2026-02-11 | | Last modified: | 2026-02-25 | | Method: | X-RAY DIFFRACTION (2.497 Å) | | Cite: | Optimizing the Antibiotic Potency and Metabolic Stability of Pyridomycin Using a Semisynthetic Approach.
J.Med.Chem., 69, 2026
|
|
9RJM
 | | Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative EP196 (compound 13) | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-4-fluoranyl-3-oxidanyl-pyridine-2-carboxamide | | Authors: | Publicola, G, Mourey, L, Valderrama, K, Hartkoorn, R, Maveyraud, L. | | Deposit date: | 2025-06-12 | | Release date: | 2026-02-11 | | Last modified: | 2026-02-25 | | Method: | X-RAY DIFFRACTION (1.986 Å) | | Cite: | Optimizing the Antibiotic Potency and Metabolic Stability of Pyridomycin Using a Semisynthetic Approach.
J.Med.Chem., 69, 2026
|
|
9RJL
 | | Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV35a (compound 12) | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-4-chloranyl-3-oxidanyl-pyridine-2-carboxamide | | Authors: | Publicola, G, Mourey, L, Valderrama, K, Hartkoorn, R, Maveyraud, L. | | Deposit date: | 2025-06-12 | | Release date: | 2026-02-11 | | Last modified: | 2026-02-25 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Optimizing the Antibiotic Potency and Metabolic Stability of Pyridomycin Using a Semisynthetic Approach.
J.Med.Chem., 69, 2026
|
|
9RJK
 | | Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV41a (compound 11) | | Descriptor: | DI(HYDROXYETHYL)ETHER, Enoyl-[acyl-carrier-protein] reductase [NADH], ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-fluoranyl-2-oxidanyl-benzamide | | Authors: | Publicola, G, Mourey, L, Valderrama, K, Hartkoorn, R, Maveyraud, L. | | Deposit date: | 2025-06-12 | | Release date: | 2026-02-11 | | Last modified: | 2026-02-25 | | Method: | X-RAY DIFFRACTION (1.658 Å) | | Cite: | Optimizing the Antibiotic Potency and Metabolic Stability of Pyridomycin Using a Semisynthetic Approach.
J.Med.Chem., 69, 2026
|
|
9RJH
 | | Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin-derivative KV26a (compound 4) | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], ~{N}-[(5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-2-oxidanyl-benzamide | | Authors: | Publicola, G, Mourey, L, Valderrama, K, Hartkoorn, R, Maveyraud, L. | | Deposit date: | 2025-06-12 | | Release date: | 2026-02-11 | | Last modified: | 2026-02-25 | | Method: | X-RAY DIFFRACTION (1.712 Å) | | Cite: | Optimizing the Antibiotic Potency and Metabolic Stability of Pyridomycin Using a Semisynthetic Approach.
J.Med.Chem., 69, 2026
|
|
9RJG
 | | Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin (compound 1) | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], Pyridomycin, TRIETHYLENE GLYCOL | | Authors: | Publicola, G, Mourey, L, Valderrama, K, Hartkoorn, R, Maveyraud, L. | | Deposit date: | 2025-06-12 | | Release date: | 2026-02-11 | | Last modified: | 2026-02-25 | | Method: | X-RAY DIFFRACTION (1.711 Å) | | Cite: | Optimizing the Antibiotic Potency and Metabolic Stability of Pyridomycin Using a Semisynthetic Approach.
J.Med.Chem., 69, 2026
|
|
9RJP
 | | Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV25a (compound 15) | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], ~{N}-[(5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-4-oxidanyl-1,2,5-thiadiazole-3-carboxamide | | Authors: | Publicola, G, Mourey, L, Valderrama, K, Hartkoorn, R, Maveyraud, L. | | Deposit date: | 2025-06-12 | | Release date: | 2026-02-11 | | Last modified: | 2026-02-25 | | Method: | X-RAY DIFFRACTION (2.145 Å) | | Cite: | Optimizing the Antibiotic Potency and Metabolic Stability of Pyridomycin Using a Semisynthetic Approach.
J.Med.Chem., 69, 2026
|
|
