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	Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
ジャーナル・号・ページ	J. Med. Chem., Vol. 66, Page 2744-2760, Year 2023
掲載日	2021年6月22日 (構造データの登録日)
著者	Karade, S.S. / Franco, E.J. / Rojas, A.C. / Hanrahan, K.C. / Kolesnikov, A. / Yu, W. / MacKerell Jr., A.D. / Hill, D.C. / Weber, D.J. / Brown, A.N. ...Karade, S.S. / Franco, E.J. / Rojas, A.C. / Hanrahan, K.C. / Kolesnikov, A. / Yu, W. / MacKerell Jr., A.D. / Hill, D.C. / Weber, D.J. / Brown, A.N. / Treston, A.M. / Mariuzza, R.A.
リンク	J. Med. Chem. / PubMed:36762932
手法	X線回折
解像度	1.905 - 2.8 Å
構造データ	PDB-7r6j: Co-crystal structure of Chaetomium glucosidase with compound 1 手法: X-RAY DIFFRACTION / 解像度: 1.905 Å PDB-7rd2: Co-crystal structure of Chaetomium glucosidase with compound 2 手法: X-RAY DIFFRACTION / 解像度: 2.61 Å PDB-7rev: Co-crystal structure of Chaetomium glucosidase with compound 3 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-8e3j: Co-crystal structure of Chaetomium glucosidase with compound 4 手法: X-RAY DIFFRACTION / 解像度: 2.71 Å PDB-8e3p: Co-crystal structure of Chaetomium glucosidase with compound 5 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-8e4i: Co-crystal structure of Chaetomium glucosidase with compound 6 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-8e4k: Co-crystal structure of Chaetomium glucosidase with compound 7 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-8e4z: Co-crystal structure of Chaetomium glucosidase with compound 8 手法: X-RAY DIFFRACTION / 解像度: 2.37 Å PDB-8e5u: Co-crystal structure of Chaetomium glucosidase with compound 9 手法: X-RAY DIFFRACTION / 解像度: 2.33 Å PDB-8e6g: Co-crystal structure of Chaetomium glucosidase with compound 10 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-8ecw: Co-crystal structure of Chaetomium glucosidase with compound 11 手法: X-RAY DIFFRACTION / 解像度: 2.25 Å PDB-8egv: Co-crystal structure of Chaetomium glucosidase with compound 12 手法: X-RAY DIFFRACTION / 解像度: 2.09 Å PDB-8ehp: Co-crystal structure of Chaetomium glucosidase with compound 13 手法: X-RAY DIFFRACTION / 解像度: 2.68 Å PDB-8eid: Co-crystal structure of Chaetomium glucosidase with compound 14 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-8ekn: Co-crystal structure of Chaetomium glucosidase with compound 15 手法: X-RAY DIFFRACTION / 解像度: 2.29 Å PDB-8ele: Co-crystal structure of Chaetomium glucosidase with compound 16 手法: X-RAY DIFFRACTION / 解像度: 2.6 Å PDB-8epj: Co-crystal structure of Chaetomium glucosidase with compound 17 手法: X-RAY DIFFRACTION / 解像度: 2.15 Å PDB-8epo: Co-crystal structure of Chaetomium glucosidase with compound 18 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-8epr: Co-crystal structure of Chaetomium glucosidase with compound 19 手法: X-RAY DIFFRACTION / 解像度: 1.99 Å PDB-8eq7: Co-crystal structure of Chaetomium glucosidase with compound 20 手法: X-RAY DIFFRACTION / 解像度: 2.21 Å PDB-8eqx: Co-crystal structure of Chaetomium glucosidase with compound 21 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å PDB-8er4: Co-crystal structure of Chaetomium glucosidase with compound 23 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-8etl: Co-crystal structure of Chaetomium glucosidase with compound 24 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-8eto: Co-crystal structure of Chaetomium glucosidase with compound 25 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-8eud: Co-crystal structure of Chaetomium glucosidase with compound 22 手法: X-RAY DIFFRACTION / 解像度: 2.37 Å PDB-8eur: Co-crystal structure of Chaetomium glucosidase with compound 26 手法: X-RAY DIFFRACTION / 解像度: 2.61 Å PDB-8eut: Co-crystal structure of Chaetomium glucosidase with compound 27 手法: X-RAY DIFFRACTION / 解像度: 2.8 Å PDB-8eux: Co-crystal structure of Chaetomium glucosidase with compound 28 手法: X-RAY DIFFRACTION / 解像度: 2.8 Å
化合物	ChemComp-2I7: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyrimidin-2-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol ChemComp-GOL: GLYCEROL / グリセロ-ル ChemComp-SO4: SULFATE ION / 硫酸ジアニオン ChemComp-BTB: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / ビストリス / pH緩衝剤YM ChemComp-HOH: WATER ChemComp-5X7: (2R,3R,4R,5S)-1-{[4-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-nitroanilino}methyl)phenyl]methyl}-2-(hydroxymethyl)piperidine-3,4,5-triol ChemComp-5RK: (2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol ChemComp-NAG: 2-acetamido-2-deoxy-beta-D-glucopyranose / N-アセチル-β-D-グルコサミン ChemComp-UGO: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-nitro-4-(pyrimidin-2-yl)anilino]hexyl}piperidine-3,4,5-triol ChemComp-UF6: (2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol ChemComp-UIJ: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{[(4P)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)piperidine-3,4,5-triol ChemComp-UIO: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-({(4M)-4-[2-(morpholin-4-yl)pyrimidin-4-yl]-2-nitrophenyl}amino)hexyl]piperidine-3,4,5-triol ChemComp-UKF: (2R,3R,4R,5S)-1-(6-{[(4P)-4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol ChemComp-UPH: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}hexyl)piperidine-3,4,5-triol ChemComp-UQH: (2R,3R,4R,5S)-1-(6-{[(5M)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol ChemComp-X5B: (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol ChemComp-WJF: (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol ChemComp-WJO: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol ChemComp-WJT: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol ChemComp-WLQ: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-methyl-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol ChemComp-WM0: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}methyl)phenyl]methyl}piperidine-3,4,5-triol ChemComp-WQU: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol ChemComp-WQZ: (3P)-3-(5,6-dihydro-1,4-dioxin-2-yl)-5-{[(3-{[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)methyl]amino}benzonitrile ChemComp-WSW: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[3-({[(5M)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol ChemComp-WT0: (2R,3R,4R,5S)-1-[(3-{[3-bromo-5-(methanesulfonyl)anilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol ChemComp-WT5: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[6-({[(5M)-3-methyl-5-(1H-pyrrol-2-yl)phenyl]amino}methyl)pyridin-2-yl]methyl}piperidine-3,4,5-triol ChemComp-XG5: (2R,3R,4R,5S)-1-(2-{6-[2-(4-azido-2-nitroanilino)ethyl]pyrazin-2-yl}ethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol ChemComp-VND: (1S,2S,3R,4S,5S)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol ChemComp-W9V: (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol ChemComp-WUR: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-methyl-5-(pyrimidin-2-yl)-1H-benzimidazol-1-yl]hexyl}piperidine-3,4,5-triol ChemComp-WAS: 2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethyl (2-{[(1S,2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]amino}ethyl)carbamate ChemComp-WV5: (2R,3R,4R,5S)-1-[8-(furan-2-yl)octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol ChemComp-WV9*: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{5-[4-(2-methoxyethyl)phenyl]pentyl}piperidine-3,4,5-triol
由来	chaetomium thermophilum (strain dsm 1495 / cbs 144.50 / imi 039719) (菌類) thermochaetoides thermophila (菌類) thermochaetoides thermophila dsm 1495 (菌類)
キーワード	HYDROLASE/INHIBITOR / alpha glucosidase I / Hydrolase / Inhibitor complex / HYDROLASE-INHIBITOR complex / HYDROLASE/HYDROLASE INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR complex