EMDB/PDB/SASBDBから引用されている文献のデータベース

キーワード
構造解析手法	All X線回折 NMR 電子顕微鏡小角散乱中性子線回折線維回折粉末回折赤外分光 EPR FRET 理論モデルハイブリッド
著者・登録者
ジャーナル
IF	>30 >20 >10 >5 all

タイトル	Innovative Approach for a Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities for Drug Design.
ジャーナル・号・ページ	Front Mol Biosci, Vol. 9, Page 900882-900882, Year 2022
掲載日	2021年5月18日 (構造データの登録日)
著者	Fiorillo, A. / Colotti, G. / Exertier, C. / Liuzzi, A. / Seghetti, F. / Salerno, A. / Caciolla, J. / Ilari, A.
リンク	Front Mol Biosci / PubMed:35860359
手法	X線回折
解像度	1.65 - 1.97 Å
構造データ	PDB-5s9s: PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z2856434898 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-5s9t: PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z1614545742 手法: X-RAY DIFFRACTION / 解像度: 1.66 Å PDB-5s9u: PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z32327641 手法: X-RAY DIFFRACTION / 解像度: 1.73 Å PDB-5s9v: PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z2856434826 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-5s9w: PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z26769872 手法: X-RAY DIFFRACTION / 解像度: 1.96 Å PDB-5s9x: PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z1899842917 手法: X-RAY DIFFRACTION / 解像度: 1.84 Å PDB-5s9y: PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z24758179 手法: X-RAY DIFFRACTION / 解像度: 1.75 Å PDB-5s9z: PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z2856434884 手法: X-RAY DIFFRACTION / 解像度: 1.73 Å PDB-5sa0: PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z1506050651 手法: X-RAY DIFFRACTION / 解像度: 1.97 Å PDB-5sa1: PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z2856434944 手法: X-RAY DIFFRACTION / 解像度: 1.84 Å PDB-5sa2: PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z1148747945 手法: X-RAY DIFFRACTION / 解像度: 1.78 Å PDB-5sa3: PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z2856434874 手法: X-RAY DIFFRACTION / 解像度: 1.74 Å PDB-5smj: Trypanothione reductase 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å
化合物	ChemComp-FAD: FLAVIN-ADENINE DINUCLEOTIDE / FAD / FADYM ChemComp-DMS: DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤YM ChemComp-AXG: 1-(phenylmethyl)-4-pyrrol-1-yl-piperidine / 1-(1-ベンジル-4-ピペリジニル)-1H-ピロ-ル ChemComp-MG: Unknown entry / マグネシウムジカチオン ChemComp-BR: BROMIDE ION / ブロミド ChemComp-HOH: WATER ChemComp-GQJ: methyl (2~{S},4~{R})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate ChemComp-JMM: [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone ChemComp-NUY: [4-(propan-2-yl)piperazin-1-yl](thiophen-2-yl)methanone ChemComp-N08: ~{N}-[2-(4-fluorophenyl)ethyl]furan-2-carboxamide ChemComp-K1A: 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one ChemComp-6SU: methyl 3-(methylsulfonylamino)benzoate / 3-(メチルスルホニルアミノ)安息香酸メチル ChemComp-O3J: 1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one / 1-[4-(3-フェニルプロピル)ピペラジン-1-イル]エタノン ChemComp-NXJ: (1S)-N,2,2-trimethyl-N-(pyridin-3-yl)cyclopropane-1-carboxamide ChemComp-AWD: ~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide / N-(4-フルオロフェニル)-4-メチル-1-ピペラジンカルボアミド ChemComp-WKY: N-(3-methylpyridin-4-yl)acetamide ChemComp-O0M: 1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-ol
由来	trypanosoma brucei (トリパノソーマ)
キーワード	OXIDOREDUCTASE/OXIDOREDUCTASE inhibitor / Diamond I04-1 fragment screening / PanDDA / XChemExplorer / OXIDOREDUCTASE-OXIDOREDUCTASE inhibitor complex / OXIDOREDUCTASE