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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

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Structure paper

タイトル	Crystallographic Fragment Screening of an Entire Library
ジャーナル・号・ページ	To Be Published
掲載日	2015年2月10日 (構造データの登録日)
著者	Heine, A. / Knoerlein, A. / Schiebel, J. / Klebe, G.
リンク	PubMedで検索
手法	X線回折
解像度	0.99 - 1.754 Å
構造データ	PDB-4y35: Endothiapepsin in complex with fragment 290 手法: X-RAY DIFFRACTION / 解像度: 1.457 Å PDB-4y36: Endothiapepsin in complex with fragment 4 手法: X-RAY DIFFRACTION / 解像度: 1.59 Å PDB-4y37: Endothiapepsin in complex with fragement 305 手法: X-RAY DIFFRACTION / 解像度: 1.69 Å PDB-4y39: Endothiapepsin in complex with fragment 75 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-4y3e: Endothiapepsin in complex with fragment 5 手法: X-RAY DIFFRACTION / 解像度: 1.25 Å PDB-4y3f: Endothiapepsin in complex with fragment 78 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-4y3g: Endothiapepsin in complex with fragment 285 手法: X-RAY DIFFRACTION / 解像度: 1.13 Å PDB-4y3m: Endothiapepsin in complex with fragment 103 手法: X-RAY DIFFRACTION / 解像度: 1.55 Å PDB-4y3n: Endothiapepsin in complex with fragment 273 手法: X-RAY DIFFRACTION / 解像度: 1.34 Å PDB-4y3p: Endothiapepsin in complex with fragment 17 手法: X-RAY DIFFRACTION / 解像度: 1.55 Å PDB-4y3q: Endothiapepsin in complex with fragment 109 手法: X-RAY DIFFRACTION / 解像度: 1.17 Å PDB-4y3r: Endothiapepsin in complex with fragment 306 手法: X-RAY DIFFRACTION / 解像度: 1.13 Å PDB-4y3s: Endothiapepsin in complex with fragment 266 手法: X-RAY DIFFRACTION / 解像度: 1.1 Å PDB-4y3w: Endothiapepsin in complex with fragment 35 手法: X-RAY DIFFRACTION / 解像度: 1.58 Å PDB-4y3x: Endothiapepsin in complex with fragment 171 手法: X-RAY DIFFRACTION / 解像度: 1.25 Å PDB-4y3z: Endothiapepsin in complex with fragment 41 手法: X-RAY DIFFRACTION / 解像度: 1.12 Å PDB-4y41: Endothiapepsin in complex with fragment 112 手法: X-RAY DIFFRACTION / 解像度: 1.403 Å PDB-4y43: Endothiapepsin in complex with fragment 42 手法: X-RAY DIFFRACTION / 解像度: 1.48 Å PDB-4y44: Endothiapepsin in complex with fragment 164 手法: X-RAY DIFFRACTION / 解像度: 1.24 Å PDB-4y45: Endothiapepsin in complex with fragment 291 手法: X-RAY DIFFRACTION / 解像度: 1.06 Å PDB-4y47: Endothiapepsin in complex with fragment 162 手法: X-RAY DIFFRACTION / 解像度: 1.19 Å PDB-4y4a: Endothiapepsin in complex with fragment 286 手法: X-RAY DIFFRACTION / 解像度: 1.278 Å PDB-4y4b: Endothiapepsin in complex with fragment 323 手法: X-RAY DIFFRACTION / 解像度: 1.108 Å PDB-4y4e: Endothiapepsin in complex with fragment 131 手法: X-RAY DIFFRACTION / 解像度: 1.3 Å PDB-4y4t: Endothiapepsin in complex with fragment 114 手法: X-RAY DIFFRACTION / 解像度: 1.301 Å PDB-4y4u: Endothiapepsin in complex with fragment 14 手法: X-RAY DIFFRACTION / 解像度: 1.754 Å PDB-4y4w: Endothiapepsin in complex with fragment 125 手法: X-RAY DIFFRACTION / 解像度: 1.451 Å PDB-4y4x: Endothiapepsin in complex with fragment 51 手法: X-RAY DIFFRACTION / 解像度: 1.67 Å PDB-4y4z: Endothiapepsin in complex with fragment 73 手法: X-RAY DIFFRACTION / 解像度: 1.48 Å PDB-4y50: Endothiapepsin in complex with fragment 81 手法: X-RAY DIFFRACTION / 解像度: 1.32 Å PDB-4y51: Endothiapepsin in complex with fragment 52 手法: X-RAY DIFFRACTION / 解像度: 1.603 Å PDB-4y53: Endothiapepsin in complex with fragment 54 手法: X-RAY DIFFRACTION / 解像度: 1.62 Å PDB-4y54: Endothiapepsin in complex with fragment 56 手法: X-RAY DIFFRACTION / 解像度: 1.61 Å PDB-4y56: Endothiapepsin in complex with fragment 58 手法: X-RAY DIFFRACTION / 解像度: 1.63 Å PDB-4y57: Endothiapepsin in complex with fragment 63 手法: X-RAY DIFFRACTION / 解像度: 1.49 Å PDB-4y5l: Endothiapepsin in its apo form 手法: X-RAY DIFFRACTION / 解像度: 0.99 Å PDB-4y5m: Endothiapepsin in complex with fragment 328 手法: X-RAY DIFFRACTION / 解像度: 1.28 Å PDB-4y5n: Endothiapepsin in complex with fragment 337 手法: X-RAY DIFFRACTION / 解像度: 1.29 Å PDB-4y5p: Endothiapepsin in complex with fragment 338 手法: X-RAY DIFFRACTION / 解像度: 1.229 Å PDB-4yck: Endothiapepsin in complex with fragment 211 手法: X-RAY DIFFRACTION / 解像度: 1.07 Å PDB-4yct: Endothiapepsin in complex with fragment 216 手法: X-RAY DIFFRACTION / 解像度: 1.13 Å PDB-4ycy: Endothiapepsin in complex with fragment 218 手法: X-RAY DIFFRACTION / 解像度: 1.699 Å PDB-4yd3: Endothiapepsin in complex with fragment 224 手法: X-RAY DIFFRACTION / 解像度: 1.248 Å PDB-4yd4: Endothiapepsin in complex with fragment 227 手法: X-RAY DIFFRACTION / 解像度: 1.27 Å PDB-4yd5: Endothiapepsin in complex with fragment 236 手法: X-RAY DIFFRACTION / 解像度: 1.209 Å PDB-4yd6: Endothiapepsin in complex with fragment 240 手法: X-RAY DIFFRACTION / 解像度: 1.298 Å PDB-4yd7: Endothiapepsin in complex with fragment 255 手法: X-RAY DIFFRACTION / 解像度: 1.419 Å PDB-5dpz: Endothiapepsin in complex with fragment 31 手法: X-RAY DIFFRACTION / 解像度: 1.328 Å PDB-5dq1: Endothiapepsin in complex with fragment 34 手法: X-RAY DIFFRACTION / 解像度: 1.489 Å PDB-5dq2: Endothiapepsin in complex with fragment 48 手法: X-RAY DIFFRACTION / 解像度: 1.514 Å PDB-5dq4: Endothiapepsin in complex with fragment 66 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-5dq5: Endothiapepsin in complex with fragment 209 手法: X-RAY DIFFRACTION / 解像度: 1.47 Å PDB-5dr0: Endothiapepsin in complex with fragment 203 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-5dr1: Endothiapepsin in complex with fragment 278 手法: X-RAY DIFFRACTION / 解像度: 1.45 Å PDB-5dr3: Endothiapepsin in complex with fragment 333 手法: X-RAY DIFFRACTION / 解像度: 1.24 Å PDB-5dr4: Endothiapepsin in complex with fragment 231 手法: X-RAY DIFFRACTION / 解像度: 1.5 Å PDB-5dr7: Endothiapepsin in complex with fragment 311 手法: X-RAY DIFFRACTION / 解像度: 1.234 Å PDB-5dr8: Endothiapepsin in complex with fragment 330 手法: X-RAY DIFFRACTION / 解像度: 1.47 Å PDB-5hco: Endothiapepsin in complex with hydrazide 手法: X-RAY DIFFRACTION / 解像度: 1.17 Å PDB-5is4: Endothiapepsin in complex with chiral brominated primary amine fragment 手法: X-RAY DIFFRACTION / 解像度: 1.368 Å PDB-5isj: Endothiapepsin in complex with chiral chlorinated primary amine fragment 手法: X-RAY DIFFRACTION / 解像度: 1.651 Å PDB-5isk: Endothiapepsin in complex with fluorinated primary amine fragment 手法: X-RAY DIFFRACTION / 解像度: 1.14 Å PDB-5j25: Endothiapepsin in complex with fragment 158 手法: X-RAY DIFFRACTION / 解像度: 1.24 Å
化合物	ChemComp-ACT: ACETATE ION / 酢酸イオン ChemComp-GOL: GLYCEROL / グリセロ-ル ChemComp-DMS: DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤YM ChemComp-F90: 4-chlorobenzyl carbamimidothioate / 2-(4-クロロベンジル)イソチオ尿素 ChemComp-HOH: WATER ChemComp-EDO: 1,2-ETHANEDIOL / エチレングリコ-ル ChemComp-PGE: TRIETHYLENE GLYCOL / トリエチレングリコ-ル ChemComp-45L: 3-methylbenzohydrazide / 3-メチルベンズヒドラジド ChemComp-45J: 4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol ChemComp-PEG: DI(HYDROXYETHYL)ETHER / ジエチレングリコ-ル ChemComp-45M: 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide ChemComp-F05: 1H-isoindol-3-amine / イソインドリン-1-イミン ChemComp-78B: ethyl 4-(aminomethyl)benzoate / 4-(アミノメチル)安息香酸エチル ChemComp-463: N-[3-(aminomethyl)phenyl]acetamide ChemComp-45Y: 2-(4-fluorophenyl)acetohydrazide ChemComp-45V: 2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide ChemComp-46S: 1-(6-methylpyrimidin-4-yl)azepane ChemComp-F02: 4-(diethylamino)benzohydrazide ChemComp-F06: 2-chlorobenzyl carbamimidothioate / 2-(2-クロロベンジル)イソチオ尿素 ChemComp-46L: 6-(dimethylamino)pyridine-3-carboxylic acid / 6-(ジメチルアミノ)-3-ピリジンカルボン酸 ChemComp-46Q: (2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine ChemComp-46P: 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine ChemComp-F41: N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide ChemComp-46O: (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine ChemComp-46T: (1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine / N,N′-ジイソプロピル-1,3-シクロヘプタジエン-5,6-ジイミン ChemComp-46Y: 4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile ChemComp-F91: N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine ChemComp-479: 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide ChemComp-47G: 5-(aminomethyl)-2-methoxyphenol / 2-メトキシ-5-(アミノメチル)フェノ-ル ChemComp-47H: 6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline / 6,6,8-トリメチル-5,6-ジヒドロ-1,3-ジオキソロ[4,5-g]キノリン ChemComp-46R: N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide ChemComp-46X: 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile ChemComp-46V: 1-(4-bromo-2-chlorophenyl)-3-methylthiourea ChemComp-SO4: SULFATE ION / 硫酸ジアニオン ChemComp-46W: 4-methylpiperidine-1-carboximidamide ChemComp-47Q: 5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidazol-2-one ChemComp-47R: (1Z)-N,N-diethylethanimidamide ChemComp-47S: 3-(dimethylamino)benzohydrazide ChemComp-47A: 2-amino-1-(4-bromophenyl)ethanone / α-アミノ-4′-ブロモアセトフェノン ChemComp-47B: 3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine ChemComp-47E: (2R)-(3-chlorophenyl)(hydroxy)ethanoic acid / 3-クロロ-D-マンデル酸 ChemComp-47J: 1-(1,3-dimethyl-1H-pyrazol-5-yl)methanamine ChemComp-F63: N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine ChemComp-PG4: TETRAETHYLENE GLYCOL / テトラエチレングリコ-ル / 沈殿剤YM ChemComp-NA: Unknown entry / ナトリウムカチオン ChemComp-47Y: 3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine ChemComp-487: 6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine ChemComp-483: 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide ChemComp-FBF: 4-(trifluoromethyl)benzenecarboximidamide / 4-(トリフルオロメチル)ベンズアミジン ChemComp-4AO: 2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine ChemComp-4AQ: 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine ChemComp-1PE: PENTAETHYLENE GLYCOL / ペンタエチレングリコ-ル / 沈殿剤YM ChemComp-4AY: 4-(bromomethyl)benzoic acid / 4-(ブロモメチル)安息香酸 ChemComp-BR: BROMIDE ION / ブロミド ChemComp-4AV: 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine ChemComp-4AS: N-methyl-1-(1-methyl-1H-imidazol-2-yl)methanamine ChemComp-F5N: 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide ChemComp-51V: 2-methylaniline / o-トルイジン ChemComp-5HL: 3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one ChemComp-5HO: N-(5-chloropyridin-2-yl)-2-oxo-2-(pyrrolidin-1-yl)acetamide ChemComp-5HQ: 1-[6-(furan-2-yl)pyridin-3-yl]methanamine ChemComp-5HS: 3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine ChemComp-5GC: 5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine ChemComp-5GJ: [(3R)-3-hydroxypiperidin-1-yl](1-phenylcyclopropyl)methanone ChemComp-5GL: 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one ChemComp-5GQ: 7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol ChemComp-5HJ: (2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one ChemComp-5G1: 2-chlorobenzohydrazide / 2-クロロベンズヒドラジド ChemComp-601: 4-(dimethylamino)benzohydrazide / 4-(ジメチルアミノ)ベンズヒドラジド ChemComp-6LY: (1S)-2-amino-1-(4-bromophenyl)ethan-1-ol ChemComp-6LE: (1S)-2-amino-1-(4-chlorophenyl)ethan-1-ol / (S)-1-(4-クロロフェニル)-2-アミノエタノ-ル ChemComp-6LZ: 2-amino-1-(4-fluorophenyl)ethan-1-one / α-アミノ-4′-フルオロアセトフェノン ChemComp-47K*: 2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide
由来	cryphonectria parasitica (菌類)
キーワード	HYDROLASE / fagment screening / inhibition / fragment screening / aspartic protease

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2022年2月9日: EMDBエントリの付随情報ファイルのフォーマットが新しくなりました

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2020年3月5日: 新型コロナウイルスの構造データ

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2019年1月31日: EMDBのIDの桁数の変更

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2017年7月12日: PDB大規模アップデート

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万見文献

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