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.

Summary for 3SDG

• Entry DOI: 10.2210/pdb3sdg/pdb
• Related: 1U9N 3G1L 3G1M 3O8G 3O8H 3SFI
• Descriptor: HTH-type transcriptional regulator EthR, 4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one (3 entities in total)
• Functional Keywords: tetr-family, inhibitor, dna, transcription repressor-inhibitor complex, dna binding protein, transcritptional regulatory repressor, dna binding, transcription repressor/inhibitor
• Biological source: Mycobacterium tuberculosis
• Total number of polymer chains: 1
• Total formula weight: 26313.43

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. (deposition date: 2011-06-09, release date: 2011-12-07, Last modification date: 2024-02-28)

• Primary citation: 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.,Deprez, B.,Baulard, A.R.,Willand, N.; 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., 55:68-83, 2012; PubMed: 22098589; DOI: 10.1021/jm200825u

Experimental method

X-RAY DIFFRACTION (1.87 Å)