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.
要素
HTH-type transcriptional regulator EthR
キーワード
TRANSCRIPTION REPRESSOR/INHIBITOR / TETR-FAMILY / INHIBITOR / DNA / TRANSCRIPTION REPRESSOR-INHIBITOR COMPLEX / DNA BINDING PROTEIN / TRANSCRITPTIONAL REGULATORY REPRESSOR / DNA BINDING
機能・相同性
機能・相同性情報
transcription cis-regulatory region binding / DNA-binding transcription factor activity / response to antibiotic / negative regulation of DNA-templated transcription / regulation of DNA-templated transcription / cytosol 類似検索 - 分子機能
構造決定の手法: 分子置換 / 解像度: 1.87→33.79 Å / Cor.coef. Fo:Fc: 0.943 / Cor.coef. Fo:Fc free: 0.904 / SU B: 2.713 / SU ML: 0.082 / 交差検証法: THROUGHOUT / ESU R: 0.124 / ESU R Free: 0.129 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
反射数
%反射
Selection details
Rfree
0.25038
1105
5.1 %
RANDOM
Rwork
0.20259
-
-
-
obs
0.20489
20446
100 %
-
all
-
20446
-
-
溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.4 Å / 溶媒モデル: MASK