4M3B

Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches

4M3B の概要

• エントリーDOI: 10.2210/pdb4m3b/pdb
• 関連するPDBエントリー: 4M3D 4M3E 4M3F 4M3G
• 分子名称: HTH-type transcriptional regulator EthR, 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide (3 entities in total)
• 機能のキーワード: helix-turn-helix dna binding protein, tetr-family, transcriptional regulatory repressor, inhibitor, transcription repressor-inhibitor complex, 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: 24096.03

構造登録者

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)

• 主引用文献: Villemagne, B.,Flipo, M.,Blondiaux, N.,Crauste, C.,Malaquin, S.,Leroux, F.,Piveteau, C.,Villeret, V.,Brodin, P.,Villoutreix, B.O.,Sperandio, O.,Soror, S.H.,Wohlkonig, A.,Wintjens, R.,Deprez, B.,Baulard, A.R.,Willand, N.; Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.; J.Med.Chem., 57:4876-4888, 2014; PubMed: 24818704; DOI: 10.1021/jm500422b

実験手法

X-RAY DIFFRACTION (2.001 Å)