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.

3SDG の概要

• エントリーDOI: 10.2210/pdb3sdg/pdb
• 関連するPDBエントリー: 1U9N 3G1L 3G1M 3O8G 3O8H 3SFI
• 分子名称: 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)
• 機能のキーワード: tetr-family, inhibitor, dna, transcription repressor-inhibitor complex, dna binding protein, transcritptional regulatory repressor, dna binding, transcription repressor/inhibitor
• 由来する生物種: Mycobacterium tuberculosis
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 26313.43

構造登録者

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)

• 主引用文献: 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

実験手法

X-RAY DIFFRACTION (1.87 Å)