3msk

Fragment Based Discovery and Optimisation of BACE-1 Inhibitors

Method: X-RAY DIFFRACTION D_max: 69.5 Å Quality: EXCELLENT

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1. 蛋白身份与相关结构 Protein Identity & Related Structures

Beta-secretase 1

Homo sapiens

当前结构中的状态

Assembly	聚集状态	构建体	突变与修饰	配体、离子与共同组分	实验方法与环境	结构质量
1	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 A； UniProt 48–453	片段：UNP RESIDUES 48-453	IOD IODIDE ION × 1 GOL GLYCEROL × 1 EV4 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件：pH 6.6；293 K；21% PEG 5000 MME 175mM Ammonium Iodide and 200mM Sodium Citrate , pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.00 Å R-free 0.264

数据库中的同蛋白其他状态

以下每一行都是同一 UniProt 蛋白在另一个 PDB 条目中的 biological assembly， “相对当前条目”直接指出证据层面的不同；没有差异标签表示当前已读取字段一致。

其他 PDB	相对当前条目 3MSK	Assembly / 聚集状态	构建体	突变与修饰	配体、离子与非聚合物	实验方法与环境	结构质量
1FKN Structure of Beta-Secretase Complexed with Inhibitor 提交 2000-08-09	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 46–436（391 aa）片段：PROTEASE DOMAIN	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；22.5% PEG 8000, 0.1M Na-cacodylate, 0.2M ammonium sulfate, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.90 Å R-free 0.224
1FKN Structure of Beta-Secretase Complexed with Inhibitor 提交 2000-08-09	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 46–436（391 aa）片段：PROTEASE DOMAIN	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；22.5% PEG 8000, 0.1M Na-cacodylate, 0.2M ammonium sulfate, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.90 Å R-free 0.224
1M4H Crystal Structure of Beta-secretase complexed with Inhibitor OM00-3 提交 2002-07-02	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 56–446（391 aa）片段：Protease Domain	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；22.5% PEG 8000, 0.2 M Ammonium Sulfate, 0.1 M Sodium Cacodylate, pH 6.2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.10 Å R-free 0.271
1M4H Crystal Structure of Beta-secretase complexed with Inhibitor OM00-3 提交 2002-07-02	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 56–446（391 aa）片段：Protease Domain	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；22.5% PEG 8000, 0.2 M Ammonium Sulfate, 0.1 M Sodium Cacodylate, pH 6.2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.10 Å R-free 0.271
1PY1 Complex of GGA1-VHS domain and beta-secretase C-terminal phosphopeptide 提交 2003-07-07	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 4 PDB 声明：tetrameric	链 E 494–501（8 aa）片段：C-TERMINUS (RESIDUES 494-501) 链 F 494–501（8 aa）片段：C-TERMINUS (RESIDUES 494-501)	非标准单体：是（mmCIF未提供具体位点）非标准单体：是（mmCIF未提供具体位点）	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.4；293 K；PEG 3350, AMMONIUM SULFATE, CACODYLATE, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.60 Å R-free 0.288
1PY1 Complex of GGA1-VHS domain and beta-secretase C-terminal phosphopeptide 提交 2003-07-07	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 4 PDB 声明：tetrameric	链 G 494–501（8 aa）片段：C-TERMINUS (RESIDUES 494-501) 链 H 494–501（8 aa）片段：C-TERMINUS (RESIDUES 494-501)	非标准单体：是（mmCIF未提供具体位点）非标准单体：是（mmCIF未提供具体位点）	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.4；293 K；PEG 3350, AMMONIUM SULFATE, CACODYLATE, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.60 Å R-free 0.288
1SGZ Crystal Structure of Unbound Beta-Secretase Catalytic Domain. 提交 2004-02-24	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–446（389 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；PEG 8000, Cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 2.00 Å R-free 0.228
1SGZ Crystal Structure of Unbound Beta-Secretase Catalytic Domain. 提交 2004-02-24	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 58–446（389 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；PEG 8000, Cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 2.00 Å R-free 0.228
1SGZ Crystal Structure of Unbound Beta-Secretase Catalytic Domain. 提交 2004-02-24	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 58–446（389 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；PEG 8000, Cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 2.00 Å R-free 0.228
1SGZ Crystal Structure of Unbound Beta-Secretase Catalytic Domain. 提交 2004-02-24	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 58–446（389 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；PEG 8000, Cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 2.00 Å R-free 0.228
1TQF Crystal structure of human Beta secretase complexed with inhibitor 提交 2004-06-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：Protease domain (residues 43-446)	突变：K75A, E77A	32P 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；1.5M Lithium sulfate, 0.1M HEPES Buffer, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 1.80 Å R-free 0.256
1UJJ VHS domain of human GGA1 complexed with C-terminal peptide from BACE 提交 2003-08-05	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 C 490–501（12 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.6；293 K；PEG 5000MME, di-Ammonium hydrogen phosphate, Tris-HCl, pH 8.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.60 Å R-free 0.295
1UJK VHS domain of human GGA1 complexed with C-terminal phosphopeptide from BACE 提交 2003-08-05	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 C 490–501（12 aa）	非标准单体：是（mmCIF未提供具体位点）	IOD IODIDE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；PEG5000MME, Ammonium Iodide, 1,6-hexanediol, MES-NaOH, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.90 Å R-free 0.245
1UJK VHS domain of human GGA1 complexed with C-terminal phosphopeptide from BACE 提交 2003-08-05	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 D 490–501（12 aa）	非标准单体：是（mmCIF未提供具体位点）	IOD IODIDE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；PEG5000MME, Ammonium Iodide, 1,6-hexanediol, MES-NaOH, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.90 Å R-free 0.245
1UJK VHS domain of human GGA1 complexed with C-terminal phosphopeptide from BACE 提交 2003-08-05	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白异源复合物异源复合物；蛋白 × 4 PDB 声明：tetrameric	链 C 490–501（12 aa）链 D 490–501（12 aa）	非标准单体：是（mmCIF未提供具体位点）非标准单体：是（mmCIF未提供具体位点）	IOD IODIDE ION × 6	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；PEG5000MME, Ammonium Iodide, 1,6-hexanediol, MES-NaOH, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.90 Å R-free 0.245
1W50 Apo Structure of BACE (Beta Secretase) 提交 2004-08-04	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：ACTIVE PROTEASE DOMAIN, RESIDUES 43-453	突变：YES	IOD IODIDE ION × 4	X-RAY DIFFRACTION X-ray结晶条件 pH 6.6；pH 6.60	分辨率 1.75 Å R-free 0.283
1W51 BACE (Beta Secretase) in complex with a nanomolar non-peptidic inhibitor 提交 2004-08-04	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：ACTIVE PROTEASE DOMAIN, RESIDUES 43-453	突变：YES	IOD IODIDE ION × 4 L01 3-[({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)(HYDROXY)METHYL]-N,N-DIPROPYLBENZAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 6.6；pH 6.60	分辨率 2.55 Å R-free 0.288
1XN2 New substrate binding pockets for beta-secretase. 提交 2004-10-04	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 58–446（389 aa）片段：Catalytic domain of beta-secretase	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；290 K；16% PEG8000, 100mM Cacodylate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 1.90 Å R-free 0.220
1XN2 New substrate binding pockets for beta-secretase. 提交 2004-10-04	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 58–446（389 aa）片段：Catalytic domain of beta-secretase	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；290 K；16% PEG8000, 100mM Cacodylate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 1.90 Å R-free 0.220
1XN2 New substrate binding pockets for beta-secretase. 提交 2004-10-04	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 C 58–446（389 aa）片段：Catalytic domain of beta-secretase	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；290 K；16% PEG8000, 100mM Cacodylate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 1.90 Å R-free 0.220
1XN2 New substrate binding pockets for beta-secretase. 提交 2004-10-04	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 D 58–446（389 aa）片段：Catalytic domain of beta-secretase	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；290 K；16% PEG8000, 100mM Cacodylate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 1.90 Å R-free 0.220
1XN3 Crystal structure of Beta-secretase bound to a long inhibitor with additional upstream residues. 提交 2004-10-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–446（389 aa）片段：Catalytic domain of beta-secretase	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；18% PEG8000, 100mM Cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 2.00 Å R-free 0.237
1XN3 Crystal structure of Beta-secretase bound to a long inhibitor with additional upstream residues. 提交 2004-10-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 58–446（389 aa）片段：Catalytic domain of beta-secretase	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；18% PEG8000, 100mM Cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 2.00 Å R-free 0.237
1XN3 Crystal structure of Beta-secretase bound to a long inhibitor with additional upstream residues. 提交 2004-10-04	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 C 58–446（389 aa）片段：Catalytic domain of beta-secretase	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；18% PEG8000, 100mM Cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 2.00 Å R-free 0.237
1XN3 Crystal structure of Beta-secretase bound to a long inhibitor with additional upstream residues. 提交 2004-10-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 58–446（389 aa）片段：Catalytic domain of beta-secretase	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；18% PEG8000, 100mM Cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 2.00 Å R-free 0.237
1XS7 Crystal Structure of a cycloamide-urethane-derived novel inhibitor bound to human brain memapsin 2 (beta-secretase). 提交 2004-10-18	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 58–446（389 aa）	未记录	MMI N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METHYLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]-(4S,7S)-4 -ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYCLOHEXADECANE-7-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；293 K；14% PEG 8000, 0.1M CACODYLATE, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.80 Å
1YM2 Crystal structure of human beta secretase complexed with NVP-AUR200 提交 2005-01-20	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 48–447（400 aa）片段：UNP residues 48-447	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；Ammonium sulfate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292.0K	分辨率 2.05 Å R-free 0.237
1YM2 Crystal structure of human beta secretase complexed with NVP-AUR200 提交 2005-01-20	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 48–447（400 aa）片段：UNP residues 48-447	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；Ammonium sulfate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292.0K	分辨率 2.05 Å R-free 0.237
1YM2 Crystal structure of human beta secretase complexed with NVP-AUR200 提交 2005-01-20	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 C 48–447（400 aa）片段：UNP residues 48-447	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；Ammonium sulfate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292.0K	分辨率 2.05 Å R-free 0.237
1YM4 Crystal structure of human beta secretase complexed with NVP-AMK640 提交 2005-01-20	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 48–453（406 aa）片段：UNP residues 48-453	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；292 K；PEG 8000, potassium chloride, 1,2-propanediol, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 292.0K	分辨率 2.25 Å R-free 0.288
1YM4 Crystal structure of human beta secretase complexed with NVP-AMK640 提交 2005-01-20	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 48–453（406 aa）片段：UNP residues 48-453	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；292 K；PEG 8000, potassium chloride, 1,2-propanediol, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 292.0K	分辨率 2.25 Å R-free 0.288
1YM4 Crystal structure of human beta secretase complexed with NVP-AMK640 提交 2005-01-20	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 C 48–453（406 aa）片段：UNP residues 48-453	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；292 K；PEG 8000, potassium chloride, 1,2-propanediol, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 292.0K	分辨率 2.25 Å R-free 0.288
2B8L Crystal structure of human beta secretase complexed with inhibitor 提交 2005-10-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：Protease domain (residues 43-446)	突变：K75A, E77A	5HA N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 1.70 Å R-free 0.252
2B8V Crystal structure of human Beta-secretase complexed with L-L000430,469 提交 2005-10-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：PROTEASE DOMAIN	突变：K75A, E77A	3BN 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER, VAPOR DIFFUSION, SITTING DROP, temperature 293K, pH 7.50	分辨率 1.80 Å R-free 0.358
2F3E Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor 提交 2005-11-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：CATALYTIC DOMAIN	未记录	AXQ {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；292 K；1.0M ammonium phosphate, 0.1M sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.11 Å R-free 0.237
2F3E Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor 提交 2005-11-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）片段：CATALYTIC DOMAIN	未记录	AXQ {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；292 K；1.0M ammonium phosphate, 0.1M sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.11 Å R-free 0.237
2F3E Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor 提交 2005-11-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）片段：CATALYTIC DOMAIN	未记录	AXQ {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；292 K；1.0M ammonium phosphate, 0.1M sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.11 Å R-free 0.237
2F3F Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor 提交 2005-11-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：CATALYTIC DOMAIN	未记录	AXF (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M ammonium sulfate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.30 Å R-free 0.220
2F3F Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor 提交 2005-11-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）片段：CATALYTIC DOMAIN	未记录	AXF (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M ammonium sulfate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.30 Å R-free 0.220
2F3F Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor 提交 2005-11-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）片段：CATALYTIC DOMAIN	未记录	AXF (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M ammonium sulfate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.30 Å R-free 0.220
2FDP Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor 提交 2005-12-14	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 59–446（388 aa）	未记录	FRP N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.50 Å R-free 0.254
2FDP Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor 提交 2005-12-14	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 59–446（388 aa）	未记录	FRP N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.50 Å R-free 0.254
2FDP Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor 提交 2005-12-14	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 59–446（388 aa）	未记录	FRP N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.50 Å R-free 0.254
2G94 Crystal structure of beta-secretase bound to a potent and highly selective inhibitor. 提交 2006-03-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–446（389 aa）	未记录	ZPQ N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；Apo enzyme crystal was obtained at 15% PEG 8000, PH 6.5 in Sodium Cacodylate buffer. The apo enzyme crystal was soaked in concentrated inhibitor solution to make the enzyme/inhibitor complex crystal for X-ray data collection, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 1.86 Å R-free 0.227
2G94 Crystal structure of beta-secretase bound to a potent and highly selective inhibitor. 提交 2006-03-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 58–446（389 aa）	未记录	ZPQ N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；Apo enzyme crystal was obtained at 15% PEG 8000, PH 6.5 in Sodium Cacodylate buffer. The apo enzyme crystal was soaked in concentrated inhibitor solution to make the enzyme/inhibitor complex crystal for X-ray data collection, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 1.86 Å R-free 0.227
2G94 Crystal structure of beta-secretase bound to a potent and highly selective inhibitor. 提交 2006-03-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 58–446（389 aa）	未记录	ZPQ N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；Apo enzyme crystal was obtained at 15% PEG 8000, PH 6.5 in Sodium Cacodylate buffer. The apo enzyme crystal was soaked in concentrated inhibitor solution to make the enzyme/inhibitor complex crystal for X-ray data collection, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 1.86 Å R-free 0.227
2G94 Crystal structure of beta-secretase bound to a potent and highly selective inhibitor. 提交 2006-03-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 58–446（389 aa）	未记录	ZPQ N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；Apo enzyme crystal was obtained at 15% PEG 8000, PH 6.5 in Sodium Cacodylate buffer. The apo enzyme crystal was soaked in concentrated inhibitor solution to make the enzyme/inhibitor complex crystal for X-ray data collection, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 1.86 Å R-free 0.227
2HIZ Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor 提交 2006-06-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–453（440 aa）	未记录	PO4 PHOSPHATE ION × 2 LIJ BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE × 1	X-RAY DIFFRACTION X-ray结晶条件 1.0M ammonium phosphate, 0.1M ammonium citrate pH 5.6, 293 K	分辨率 2.50 Å R-free 0.253
2HIZ Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor 提交 2006-06-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–453（440 aa）	未记录	LIJ BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE × 1	X-RAY DIFFRACTION X-ray结晶条件 1.0M ammonium phosphate, 0.1M ammonium citrate pH 5.6, 293 K	分辨率 2.50 Å R-free 0.253
2HIZ Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor 提交 2006-06-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 14–453（440 aa）	未记录	PO4 PHOSPHATE ION × 1 LIJ BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE × 1	X-RAY DIFFRACTION X-ray结晶条件 1.0M ammonium phosphate, 0.1M ammonium citrate pH 5.6, 293 K	分辨率 2.50 Å R-free 0.253
2HM1 Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor (2) 提交 2006-07-10	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）	未记录	LIQ N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging drop, 14-26 % PEG 750MME, sodium acetate pH 4.6-5.2, 293	分辨率 2.20 Å R-free 0.251
2IQG Crystal Structure of Hydroxyethyl Secondary Amine-based Peptidomimetic Inhibitor of Human Beta-Secretase (BACE) 提交 2006-10-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）	未记录	F2I N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-IODOBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；14-26 % PEG 750MME, SODIUM ACETATE, pH 4.6-5.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.70 Å R-free 0.231
2IRZ Crystal structure of human Beta-secretase complexed with inhibitor 提交 2006-10-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：protease domain	突变：K75A, E77A	I02 3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；1.5M Lithium sulfate, 0.1M HEPES buffer, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 1.80 Å R-free 0.240
2IS0 Crystal structure of human Beta-secretase complexed with inhibitor 提交 2006-10-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：protease domain	突变：K75A, E77A	I03 (2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZOATE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 7.5；298 K；1.5M Lithium sulfate, 0.1M HEPES buffer, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K, pH 7.50	分辨率 2.20 Å R-free 0.271
2NTR Crystal structure of Human Bace-1 bound to inhibitor 提交 2006-11-08	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：Protease Domain	突变：K75A, E77A	L00 (2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)amino]pyrid in-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；1.5M Lithium sulfate, 0.1M HEPES Buffer, pH 7.5. Crystals were grown with L124671, and L304507 was back soak, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 1.80 Å R-free 0.257
2OAH Crystal Structure of Human Beta Secretase Complexed with inhibitor 提交 2006-12-15	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 43–446（404 aa）片段：PROTEASE DOMAIN (RESIDUES 43-446)	突变：YES	QIN N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSULFONYL)AMINO]ISONICOTINAMIDE × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；273 K；1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K, PH 7.50. Crystals were grown with L124671 and L304507 was back soak, temperature 273K	分辨率 1.80 Å R-free 0.238
2OF0 X-ray crystal structure of beta secretase complexed with compound 5 提交 2007-01-02	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 45–446（402 aa）片段：protease domain	突变：R56K, R57K	IOD IODIDE ION × 3 DMS DIMETHYL SULFOXIDE × 1 CMZ (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20-22.5% (w/v) PEG 5000 monomethylether (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.25 Å R-free 0.280
2OHK X-ray crystal structure of beta secretase complexed with 1-amino-isoquinoline 提交 2007-01-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 45–446（402 aa）片段：protease domain	突变：R56K, R57K	IOD IODIDE ION × 3 DMS DIMETHYL SULFOXIDE × 1 1SQ ISOQUINOLIN-1-AMINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20-22.5% (w/v) PEG 5000 monomethylether (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.20 Å R-free 0.279
2OHL X-ray crystal structure of beta secretase complexed with 2-aminoquinoline 提交 2007-01-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 45–446（402 aa）片段：protease domain	突变：R56K, R57K	IOD IODIDE ION × 3 DMS DIMETHYL SULFOXIDE × 1 2AQ QUINOLIN-2-AMINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20-22.5% (w/v) PEG 5000 monomethylether (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.65 Å R-free 0.282
2OHM X-ray crystal structure of beta secretase complexed with N~3~-benzylpyridine-2,3-diamine 提交 2007-01-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 45–446（402 aa）片段：protease domain	突变：R56K, R57K	IOD IODIDE ION × 2 DMS DIMETHYL SULFOXIDE × 1 8AP N~3~-BENZYLPYRIDINE-2,3-DIAMINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20-22.5% (w/v) PEG 5000 monomethylether (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.70 Å R-free 0.279
2OHN X-ray crystal structure of beta secretase complexed with 4-(4-fluorobenzyl)piperidine 提交 2007-01-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 45–446（402 aa）片段：protease domain	突变：R56K, R57K	IOD IODIDE ION × 3 DMS DIMETHYL SULFOXIDE × 1 4FP 4-(4-FLUOROBENZYL)PIPERIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20-22.5% (w/v) PEG 5000 monomethylether (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.15 Å R-free 0.285
2OHP X-ray crystal structure of beta secretase complexed with compound 3 提交 2007-01-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 45–446（402 aa）片段：protease domain	突变：R56K, R57K	IOD IODIDE ION × 2 DMS DIMETHYL SULFOXIDE × 1 6IP 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 6.6；293 K；20-22.5% (w/v) PEG 5000 monomethylether (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 6.60	分辨率 2.25 Å R-free 0.281
2OHQ X-ray crystal structure of beta secretase complexed with compound 4 提交 2007-01-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 45–446（402 aa）片段：protease domain	突变：R56K, R57K	IOD IODIDE ION × 2 DMS DIMETHYL SULFOXIDE × 1 7IP 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20-22.5% (w/v) PEG 5000 monomethylether (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.10 Å R-free 0.276
2OHR X-ray crystal structure of beta secretase complexed with compound 6a 提交 2007-01-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 45–446（402 aa）片段：protease domain	突变：R56K, R57K	IOD IODIDE ION × 2 DMS DIMETHYL SULFOXIDE × 1 8IP N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20-22.5% (w/v) PEG 5000 monomethylether (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.25 Å R-free 0.214
2OHS X-ray crystal structure of beta secretase complexed with compound 6b 提交 2007-01-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 45–446（402 aa）片段：protease domain	突变：R56K, R57K	IOD IODIDE ION × 2 DMS DIMETHYL SULFOXIDE × 1 9IP N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20-22.5% (w/v) PEG 5000 monomethylether (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.45 Å R-free 0.251
2OHT X-ray crystal structure of beta secretase complexed with compound 7 提交 2007-01-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 45–446（402 aa）片段：protease domain	突变：R56K, R57K	IOD IODIDE ION × 3 DMS DIMETHYL SULFOXIDE × 1 IP6 N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20-22.5% (w/v) PEG 5000 monomethylether (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.30 Å R-free 0.269
2OHU X-ray crystal structure of beta secretase complexed with compound 8b 提交 2007-01-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 45–446（402 aa）片段：protease domain	突变：R56K, R57K	IOD IODIDE ION × 3 DMS DIMETHYL SULFOXIDE × 1 IP7 N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20-22.5% (w/v) PEG 5000 monomethylether (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.35 Å R-free 0.248
2P4J Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3 提交 2007-03-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–446（389 aa）片段：Catalytic domain	未记录	23I N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；CRYSTALLIZATION CONDITIONS: APO ENZYME CRYSTAL WAS OBTAINED AT 15 mg/ml, 13% PEG 8000, PH 6.5 IN SODIUM CACODYLATE BUFFER. THE APO ENZYME CRYSTAL WAS SOAKED IN CONCENTRATED INHIBITOR SOLUTION TO MAKE THE ENZYME/INHIBITOR COMPLEX CRYSTAL FOR X-RAY DATA COLLECTION, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 2.50 Å R-free 0.259
2P4J Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3 提交 2007-03-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 58–446（389 aa）片段：Catalytic domain	未记录	23I N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；CRYSTALLIZATION CONDITIONS: APO ENZYME CRYSTAL WAS OBTAINED AT 15 mg/ml, 13% PEG 8000, PH 6.5 IN SODIUM CACODYLATE BUFFER. THE APO ENZYME CRYSTAL WAS SOAKED IN CONCENTRATED INHIBITOR SOLUTION TO MAKE THE ENZYME/INHIBITOR COMPLEX CRYSTAL FOR X-RAY DATA COLLECTION, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 2.50 Å R-free 0.259
2P4J Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3 提交 2007-03-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 58–446（389 aa）片段：Catalytic domain	未记录	23I N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；CRYSTALLIZATION CONDITIONS: APO ENZYME CRYSTAL WAS OBTAINED AT 15 mg/ml, 13% PEG 8000, PH 6.5 IN SODIUM CACODYLATE BUFFER. THE APO ENZYME CRYSTAL WAS SOAKED IN CONCENTRATED INHIBITOR SOLUTION TO MAKE THE ENZYME/INHIBITOR COMPLEX CRYSTAL FOR X-RAY DATA COLLECTION, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 2.50 Å R-free 0.259
2P4J Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3 提交 2007-03-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 58–446（389 aa）片段：Catalytic domain	未记录	23I N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；CRYSTALLIZATION CONDITIONS: APO ENZYME CRYSTAL WAS OBTAINED AT 15 mg/ml, 13% PEG 8000, PH 6.5 IN SODIUM CACODYLATE BUFFER. THE APO ENZYME CRYSTAL WAS SOAKED IN CONCENTRATED INHIBITOR SOLUTION TO MAKE THE ENZYME/INHIBITOR COMPLEX CRYSTAL FOR X-RAY DATA COLLECTION, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 2.50 Å R-free 0.259
2P83 Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1 提交 2007-03-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–453（440 aa）	未记录	PO4 PHOSPHATE ION × 2 MR0 N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.6；293 K；1.0M ammonium phosphate, 0.1M ammonium citrate , pH 5.6, VAPOR DIFFUSION, temperature 293K	分辨率 2.50 Å R-free 0.242
2P83 Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1 提交 2007-03-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–453（440 aa）	未记录	PO4 PHOSPHATE ION × 1 MR0 N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.6；293 K；1.0M ammonium phosphate, 0.1M ammonium citrate , pH 5.6, VAPOR DIFFUSION, temperature 293K	分辨率 2.50 Å R-free 0.242
2P83 Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1 提交 2007-03-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 14–453（440 aa）	未记录	PO4 PHOSPHATE ION × 1 MR0 N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.6；293 K；1.0M ammonium phosphate, 0.1M ammonium citrate , pH 5.6, VAPOR DIFFUSION, temperature 293K	分辨率 2.50 Å R-free 0.242
2P8H Crystal structure of human beta secretase complexed with inhibitor 提交 2007-03-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：PROTEASE DOMAIN (RESIDUES 43-446)	未记录	MY9 N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5-OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K, PH 7.50. Crystals were grown with L124671 and L304507 was back soak	分辨率 1.80 Å R-free 0.249
2PH6 Crystal Structure of Human Beta Secretase Complexed with inhibitor 提交 2007-04-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：PROTEASE DOMAIN (RESIDUES 43-446)	突变：K75A, E77A	SO4 SULFATE ION × 1 712 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLALANINATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER, Crystals were grown with L124671 and L304507 was back soak, pH 7.50, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 2.00 Å R-free 0.218
2PH8 Crystal Structure of Human Beta Secretase Complexed with inhibitor 提交 2007-04-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：PROTEASE DOMAIN (RESIDUES 43-446)	突变：K75A, E77A	SO4 SULFATE ION × 2 35A N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；Crystals were grown with L124671 and inhibitor was back soaked in the crystal at pH 5.0. 1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER, pH 7.50, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 1.70 Å R-free 0.204
2Q11 Structure of BACE complexed to compound 1 提交 2007-05-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 59–446（388 aa）	未记录	XX4 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；278 K；25% PEGMME5K 0.2 M Ammonium Iodide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K	分辨率 2.40 Å R-free 0.337
2Q11 Structure of BACE complexed to compound 1 提交 2007-05-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 59–446（388 aa）	未记录	XX4 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；278 K；25% PEGMME5K 0.2 M Ammonium Iodide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K	分辨率 2.40 Å R-free 0.337
2Q11 Structure of BACE complexed to compound 1 提交 2007-05-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 59–446（388 aa）	未记录	XX4 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；278 K；25% PEGMME5K 0.2 M Ammonium Iodide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K	分辨率 2.40 Å R-free 0.337
2Q15 Structure of BACE complexed to compound 3a 提交 2007-05-23	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 62–446（385 aa）	未记录	3MR (4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYCLOHEXYL-N-METHYLBUTANAMIDE × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.6；293 K；22.5% (w/v) PEG 5000 monomethylethyl (MME), 200 mM sodium citrate, 200 mM ammonium iodide, pH 6.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.40 Å R-free 0.344
2QK5 Structure of BACE1 bound to SCH626485 提交 2007-07-10	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 55–447（393 aa）片段：Extracellular domain, residues 55-447	未记录	CS5 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 2.20 Å R-free 0.229
2QK5 Structure of BACE1 bound to SCH626485 提交 2007-07-10	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 55–447（393 aa）片段：Extracellular domain, residues 55-447	未记录	CS5 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 2.20 Å R-free 0.229
2QMD Structure of BACE Bound to SCH722924 提交 2007-07-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 55–447（393 aa）片段：Extracellular domain, residues 55-447	未记录	TAR D(-)-TARTARIC ACID × 2 CS7 N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.65 Å R-free 0.213
2QMD Structure of BACE Bound to SCH722924 提交 2007-07-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 55–447（393 aa）片段：Extracellular domain, residues 55-447	未记录	TAR D(-)-TARTARIC ACID × 1 CS7 N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.65 Å R-free 0.213
2QMF Structure of BACE Bound to SCH735310 提交 2007-07-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 55–447（393 aa）片段：Extracellular domain, residues 55-447	未记录	TAR D(-)-TARTARIC ACID × 1 CS9 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.75 Å R-free 0.239
2QMF Structure of BACE Bound to SCH735310 提交 2007-07-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 55–447（393 aa）片段：Extracellular domain, residues 55-447	未记录	TAR D(-)-TARTARIC ACID × 1 CS9 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.75 Å R-free 0.239
2QMG Structure of BACE Bound to SCH745966 提交 2007-07-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 55–447（393 aa）片段：Extracellular domain, residues 55-447	未记录	SC6 N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETHYL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE × 1 TAR D(-)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.89 Å R-free 0.212
2QMG Structure of BACE Bound to SCH745966 提交 2007-07-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 55–447（393 aa）片段：Extracellular domain, residues 55-447	未记录	SC6 N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETHYL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE × 1 TAR D(-)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.89 Å R-free 0.212
2QP8 Structure of BACE Bound to SCH734723 提交 2007-07-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 55–447（393 aa）片段：Extracellular domain, residues 55-447	未记录	TAR D(-)-TARTARIC ACID × 1 SC7 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYPIPERIDIN-2-YL]-2-HYDROXYETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.50 Å R-free 0.206
2QP8 Structure of BACE Bound to SCH734723 提交 2007-07-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 55–447（393 aa）片段：Extracellular domain, residues 55-447	未记录	TAR D(-)-TARTARIC ACID × 1 SC7 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYPIPERIDIN-2-YL]-2-HYDROXYETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.50 Å R-free 0.206
2QU2 BACE1 with Compound 1 提交 2007-08-03	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：Extracellular domain	未记录	251 N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；100 mM NaAcetate pH 5.4, 6% PEG 3350, VAPOR DIFFUSION, HANGING DROP	分辨率 2.60 Å R-free 0.266
2QU3 BACE1 with Compound 2 提交 2007-08-03	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：Extracellular domain	未记录	462 N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；100 mM NaAcetate pH 5.4, 6% PEG 3350, VAPOR DIFFUSION, HANGING DROP	分辨率 2.00 Å R-free 0.258
2QZK Crystal structure of human Beta Secretase complexed with I21 提交 2007-08-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：UNP residues 43-446	突变：K136A, E138A	I21 2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER, Crystals were grown with L124671 and inh 416198 was back soaked, pH 7.50, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 1.80 Å R-free 0.227
2QZL Crystal Structure of human Beta Secretase complexed with IXS 提交 2007-08-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：UNP residues 43-446	突变：K136A, E138A	IXS N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER, Crystals were grown with inhibitors were back soaked, pH 7.50, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 1.80 Å R-free 0.241
2VA5 X-ray crystal structure of beta secretase complexed with compound 8c 提交 2007-08-30	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 14–453（440 aa）片段：PROTEASE DOMAIN, RESIDUES 14-453	突变：YES	IOD IODIDE ION × 4 C8C 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one × 2	X-RAY DIFFRACTION X-ray结晶条件 20-22.5% (W/V) PEG 5000 MONOMETHYLETHYL (MME), 200 MM SODIUM CITRATE (PH 6.6) AND 200 MM AMMONIUM IODIDE	分辨率 2.75 Å R-free 0.319
2VA6 X-ray crystal structure of beta secretase complexed with compound 24 提交 2007-08-30	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 14–453（440 aa）片段：PROTEASE DOMAIN, RESIDUES 14-453	突变：YES	IOD IODIDE ION × 6 H24 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one × 2	X-RAY DIFFRACTION X-ray结晶条件 20-22.5% (W/V) PEG 5000 MONOMETHYLETHYL (MME), 200 MM SODIUM CITRATE (PH 6.6) AND 200 MM AMMONIUM IODIDE	分辨率 2.50 Å R-free 0.289
2VA7 X-ray crystal structure of beta secretase complexed with compound 27 提交 2007-08-30	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 14–453（440 aa）片段：PROTEASE DOMAIN, RESIDUES 14-453	突变：YES	IOD IODIDE ION × 6 C27 (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one × 2	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.20 Å R-free 0.280
2VIE Human BACE-1 in complex with N-((1S,2R)-1-benzyl-2-hydroxy-3-((1,1,5- trimethylhexyl)amino)propyl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl) benzamide 提交 2007-11-30	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	VG0 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 3.2；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 1.90 Å R-free 0.216
2VIJ Human BACE-1 in complex with 3-(1,1-dioxidotetrahydro-2H-1,2-thiazin- 2-yl)-5-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(1,2,3,4- tetrahydro-1-naphthalenylamino)propyl)benzamide 提交 2007-12-04	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	C44 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 1.60 Å R-free 0.215
2VIY Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(pentylsulfonyl)benzamide 提交 2007-12-06	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	VG3 N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 1.82 Å R-free 0.216
2VIZ Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(2-oxo- 1-pyrrolidinyl)-5-(propyloxy)benzamide 提交 2007-12-06	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	VG4 N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 1.60 Å R-free 0.227
2VJ6 Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide 提交 2007-12-06	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	VG5 N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 1.80 Å R-free 0.212
2VJ7 Human BACE-1 in complex with 3-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-5-(2-oxo-1-pyrrolidinyl)benzamide 提交 2007-12-06	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	VG6 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 1.60 Å R-free 0.231
2VJ9 Human BACE-1 in complex with N-((1S,2R)-3-(cyclohexylamino)-2-hydroxy- 1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl) benzamide 提交 2007-12-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	VG7 N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 1.60 Å R-free 0.232
2VKM Crystal structure of GRL-8234 bound to BACE (Beta-secretase) 提交 2007-12-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–446（389 aa）片段：BETA-SECRETASE CATALYTIC DOMAIN, RESIDUES 58-446	未记录	BSD N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 6.5；12% PEG 8000, NACACODYLATE BUFFER, PH 6.5. 15MG/ML PROTEIN CONCENTRATION. ROOM TEMPERATURE.	分辨率 2.05 Å R-free 0.242
2VKM Crystal structure of GRL-8234 bound to BACE (Beta-secretase) 提交 2007-12-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 58–446（389 aa）片段：BETA-SECRETASE CATALYTIC DOMAIN, RESIDUES 58-446	未记录	BSD N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 6.5；12% PEG 8000, NACACODYLATE BUFFER, PH 6.5. 15MG/ML PROTEIN CONCENTRATION. ROOM TEMPERATURE.	分辨率 2.05 Å R-free 0.242
2VKM Crystal structure of GRL-8234 bound to BACE (Beta-secretase) 提交 2007-12-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 58–446（389 aa）片段：BETA-SECRETASE CATALYTIC DOMAIN, RESIDUES 58-446	未记录	BSD N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 6.5；12% PEG 8000, NACACODYLATE BUFFER, PH 6.5. 15MG/ML PROTEIN CONCENTRATION. ROOM TEMPERATURE.	分辨率 2.05 Å R-free 0.242
2VKM Crystal structure of GRL-8234 bound to BACE (Beta-secretase) 提交 2007-12-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 58–446（389 aa）片段：BETA-SECRETASE CATALYTIC DOMAIN, RESIDUES 58-446	未记录	BSD N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 6.5；12% PEG 8000, NACACODYLATE BUFFER, PH 6.5. 15MG/ML PROTEIN CONCENTRATION. ROOM TEMPERATURE.	分辨率 2.05 Å R-free 0.242
2VNM Human BACE-1 in complex with 3-(1,1-dioxidotetrahydro-2H-1,2-thiazin- 2-yl)-5-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)benzamide 提交 2008-02-05	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	CM8 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 1.79 Å R-free 0.231
2VNN Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-1- methyl-3,4-dihydro-1H-(1,2,5)thiadiazepino(3,4,5-hi)indole-9- carboxamide 2,2-dioxide 提交 2008-02-05	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	CM7 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 1.87 Å R-free 0.211
2WEZ Human BACE-1 in complex with 1-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-4-(2-oxo-1- pyrrolidinyl)-1H-indole-6-carboxamide 提交 2009-04-02	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	ZYE N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-1-ETHYL-4-(2-OXOPYRROLIDIN-1-YL)-1H-INDOLE-6-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 1.70 Å R-free 0.223
2WF0 Human BACE-1 in complex with 4-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-8-(2-oxo-1-pyrrolidinyl)-6-quinolinecarboxamide 提交 2009-04-02	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	ZY0 N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BENZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUINOLINE-6-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 1.60 Å R-free 0.203
2WF1 Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl(methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4- dihydro-1H-(1,2,5)thiadiazepino(3,4,5-hi)indole-9-carboxamide 2,2- dioxide 提交 2009-04-02	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	ZY1 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 1.60 Å R-free 0.207
2WF2 Human BACE-1 in complex with 8-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4,7, 8-tetrahydro-1H,6H-(1,2,5)thiadiazepino(5,4,3-de)quinoxaline-10- carboxamide 2,2-dioxide 提交 2009-04-02	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	ZY2 N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-8-ETHYL-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-[1,2,5]THIADIAZEPINO[5,4,3-DE]QUINOXALINE-10-CARBOXAMIDE 2,2-DIOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 1.80 Å R-free 0.247
2WF3 Human BACE-1 in complex with 6-(ethylamino)-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-1, 3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2-dioxide 提交 2009-04-02	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	ZY3 N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-6-(ETHYLAMINO)-1-METHYL-1,3,4,5-TETRAHYDRO-2,1-BENZOTHIAZEPINE-8-CARBOXAMIDE 2,2-DIOXIDE × 1 GOL GLYCEROL × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 2.08 Å R-free 0.217
2WF4 Human BACE-1 in complex with 6-ethyl-1-methyl-N-((1S)-2-oxo-1-(phenylmethyl)-3-(tetrahydro-2H-pyran-4-ylamino)propyl)-1,3,4,6- tetrahydro(1,2)thiazepino(5,4,3-cd)indole-8-carboxamide 2,2-dioxide 提交 2009-04-02	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	ZY4 N-[(1S)-1-BENZYL-2,2-DIHYDROXY-3-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)PROPYL]-6-ETHYL-1-METHYL-1,3,4,6-TETRAHYDRO[1,2]THIAZEPINO[5,4,3-CD]INDOLE-8-CARBOXAMIDE 2,2-DIOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 1.80 Å R-free 0.224
2WJO human Bace (beta secretase) in complex with Cyclohexanecarboxylic acid (2-(2-am ino-6-phenoxy-4H-quinazolin-3-yl)-2 -cyclohexyl-ethyl)- amide 提交 2009-05-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–460（403 aa）片段：RESIDUES 58-460	未记录	QUD 2-AMINO-3-{(1R)-1-CYCLOHEXYL-2-[(CYCLOHEXYLCARBONYL)AMINO]ETHYL}-6-PHENOXYQUINAZOLIN-3-IUM × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 7.5；11% PEG8000 50MM HEPES PH7.5 200MM NACL 15% GLYCEROL 10% ACETONITRILE	分辨率 2.50 Å R-free 0.240
2XFI Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino)benzamide 提交 2010-05-24	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	XFI N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METHYLSULFONYL)(PHENYL)AMINO) BENZAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 1.73 Å R-free 0.198
2XFJ Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide 提交 2010-05-24	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	VG5 N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 1.80 Å R-free 0.191
2XFK Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide 提交 2010-05-24	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–452（392 aa）片段：RESIDUES 61-452	突变：YES	AA9 N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2	分辨率 1.80 Å R-free 0.195
2ZDZ X-ray structure of Bace-1 in complex with compound 3.b.10 提交 2007-12-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：UNP residues 46-454	未记录	310 N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.00 Å R-free 0.256
2ZE1 X-ray structure of Bace-1 in complex with compound 6g 提交 2007-12-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：UNP residues 46-454	未记录	411 3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.20 Å R-free 0.290
2ZHR Crystal structure of BACE1 in complex with OM99-2 at pH 5.0 提交 2008-02-08	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 45–454（410 aa）片段：catalytic domain, UNP residues 45-454	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.6；293 K；22% PEG 5000 MME, 0.2M Sodium Acetate pH 6.5, 0.2M Ammonium Iodide, pH 6.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.50 Å R-free 0.240
2ZHR Crystal structure of BACE1 in complex with OM99-2 at pH 5.0 提交 2008-02-08	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 45–454（410 aa）片段：catalytic domain, UNP residues 45-454	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.6；293 K；22% PEG 5000 MME, 0.2M Sodium Acetate pH 6.5, 0.2M Ammonium Iodide, pH 6.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.50 Å R-free 0.240
2ZHS Crystal structure of BACE1 at pH 4.0 提交 2008-02-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 45–454（410 aa）片段：catalytic domain, UNP residues 45-454	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；22% PEG 5000 MME, 0.2M Sodium Acetate pH 6.5, 0.2M Ammonium Iodide, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.70 Å R-free 0.275
2ZHT Crystal structure of BACE1 at pH 4.5 提交 2008-02-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 45–454（410 aa）片段：catalytic domain, UNP residues 45-454	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；22% PEG 5000 MME, 0.2M Sodium Acetate pH 6.5, 0.2M Ammonium Iodide, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.35 Å R-free 0.244
2ZHU Crystal structure of BACE1 at pH 5.0 提交 2008-02-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 45–454（410 aa）片段：catalytic domain, UNP residues 45-454	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；22% PEG 5000 MME, 0.2M Sodium Acetate pH 6.5, 0.2M Ammonium Iodide, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.40 Å R-free 0.253
2ZHV Crystal structure of BACE1 at pH 7.0 提交 2008-02-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 45–454（410 aa）片段：catalytic domain, UNP residues 45-454	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；22% PEG 5000 MME, 0.2M Sodium Acetate pH 6.5, 0.2M Ammonium Iodide, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 1.85 Å R-free 0.290
2ZJH Crystal structure of the human BACE1 catalytic domain in complex with N-(1-benzyl-piperidin-4-yl)-4-mercapto-butyramide 提交 2008-03-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：BACE1 catalytic domain, UNP residues 43-446	突变：V332C	F1H N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；295 K；0.1M Bis-Tris pH 6.5, 0.1M sodium chloride, 1.5M ammonium sulfate, 7.0 mg/ml Beta-secretase 1 , VAPOR DIFFUSION, SITTING DROP, temperature 295K	分辨率 2.60 Å R-free 0.269
2ZJI Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide 提交 2008-03-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：BACE1 catalytic domain, UNP residues 43-446	突变：T329C	F1I N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；295 K；2.0M sodium formate, VAPOR DIFFUSION, SITTING DROP, temperature 295K	分辨率 2.30 Å R-free 0.264
2ZJJ Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid (2-mercapto-ethyl)-amide 提交 2008-03-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：BACE1 catalytic domain, UNP residues 43-446	突变：K75A, E77A, T231C	F1J (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；295 K；0.1M imidazole pH 8.0, 0.2M Ca(OAC)2, 10% PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 295K	分辨率 2.20 Å R-free 0.269
2ZJK Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide 提交 2008-03-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：BACE1 catalytic domain, UNP residues 43-446	突变：T72C	F1K (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1M Bis-Tris pH 5.5, 0.2M lithium sulfate monohydrate, 25% w/v polyethylene glycol 3350, VAPOR DIFFUSION, SITTING DROP, temperature 295K	分辨率 3.00 Å R-free 0.293
2ZJK Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide 提交 2008-03-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 43–446（404 aa）片段：BACE1 catalytic domain, UNP residues 43-446	突变：T72C	F1K (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1M Bis-Tris pH 5.5, 0.2M lithium sulfate monohydrate, 25% w/v polyethylene glycol 3350, VAPOR DIFFUSION, SITTING DROP, temperature 295K	分辨率 3.00 Å R-free 0.293
2ZJK Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide 提交 2008-03-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 43–446（404 aa）片段：BACE1 catalytic domain, UNP residues 43-446	突变：T72C	F1K (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1M Bis-Tris pH 5.5, 0.2M lithium sulfate monohydrate, 25% w/v polyethylene glycol 3350, VAPOR DIFFUSION, SITTING DROP, temperature 295K	分辨率 3.00 Å R-free 0.293
2ZJL Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide 提交 2008-03-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：BACE1 catalytic domain, UNP residues 43-446	突变：V332C	F1L N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；295 K；0.1M sodium cacodylate pH 6.5, 1.26M ammonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 295K	分辨率 2.10 Å R-free 0.291
2ZJM Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(4-sulfamoyl-phenoxy)-acetamide 提交 2008-03-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：UNP residues 43-446	突变：K75A, E77A	F1M N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(4-sulfamoylphenoxy)acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5；295 K；0.1M HEPES (pH 7.5), 1.5M Li2SO4, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K	分辨率 1.90 Å R-free 0.230
2ZJN Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide 提交 2008-03-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：BACE1 catalytic domain, UNP residues 43-446	未记录	F1N N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；295 K；6mg/ml BACE1, 0.1M HEPES pH 7.5, 1.5M Li2SO4, VAPOR DIFFUSION, SITTING DROP, temperature 295K	分辨率 2.70 Å R-free 0.260
3BRA BACE-1 complexed with compound 1 提交 2007-12-21	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：protease domain	突变：K246A	AEF 4-(2-aminoethyl)phenol × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；2.5M sodium formate, 100mM HEPES, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.30 Å R-free 0.264
3BUF BACE-1 complexed with compound 2 提交 2008-01-02	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：protease domain	突变：K246A	AEG 4-[(2R)-2-aminopropyl]phenol × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.30 Å R-free 0.234
3BUG BACE-1 complexed with compound 3 提交 2008-01-02	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：protease domain	突变：K246A	AEH 4-(2-aminoethyl)-2-ethylphenol × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.50 Å R-free 0.264
3BUH BACE-1 complexed with compound 4 提交 2008-01-02	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：protease domain	突变：K246A	AED 4-(2-aminoethyl)-2-cyclohexylphenol × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.30 Å R-free 0.238
3CIB Structure of BACE Bound to SCH727596 提交 2008-03-11	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–447（390 aa）	未记录	314 N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide × 1 TAR D(-)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.72 Å R-free 0.216
3CIB Structure of BACE Bound to SCH727596 提交 2008-03-11	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 58–447（390 aa）	未记录	314 N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide × 1 TAR D(-)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.72 Å R-free 0.216
3CIC Structure of BACE Bound to SCH709583 提交 2008-03-11	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–447（390 aa）	未记录	316 N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide × 1 TAR D(-)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.75 Å R-free 0.224
3CIC Structure of BACE Bound to SCH709583 提交 2008-03-11	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 58–447（390 aa）	未记录	316 N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide × 1 TAR D(-)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.75 Å R-free 0.224
3CID Structure of BACE Bound to SCH726222 提交 2008-03-11	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–447（390 aa）	未记录	318 N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide × 1 TAR D(-)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.80 Å R-free 0.221
3CID Structure of BACE Bound to SCH726222 提交 2008-03-11	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 58–447（390 aa）	未记录	318 N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide × 1 TAR D(-)-TARTARIC ACID × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.80 Å R-free 0.221
3CKP Crystal structure of BACE-1 in complex with inhibitor 提交 2008-03-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：protease domain, UNP residues 43-454	突变：R-6K, R-6K	CL CHLORIDE ION × 5 012 (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；vapor diffusion, sitting drop	分辨率 2.30 Å R-free 0.304
3CKP Crystal structure of BACE-1 in complex with inhibitor 提交 2008-03-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 43–454（412 aa）片段：protease domain, UNP residues 43-454	突变：R-6K, R-6K	CL CHLORIDE ION × 2 012 (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；vapor diffusion, sitting drop	分辨率 2.30 Å R-free 0.304
3CKP Crystal structure of BACE-1 in complex with inhibitor 提交 2008-03-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 43–454（412 aa）片段：protease domain, UNP residues 43-454	突变：R-6K, R-6K	CL CHLORIDE ION × 2 012 (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；vapor diffusion, sitting drop	分辨率 2.30 Å R-free 0.304
3CKR Crystal structure of BACE-1 in complex with inhibitor 提交 2008-03-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：protease domain, UNP residues 43-454	突变：R-6K, R-5K	009 (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；vapor diffusion, sitting drop	分辨率 2.70 Å R-free 0.257
3CKR Crystal structure of BACE-1 in complex with inhibitor 提交 2008-03-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 43–454（412 aa）片段：protease domain, UNP residues 43-454	突变：R-6K, R-5K	009 (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；vapor diffusion, sitting drop	分辨率 2.70 Å R-free 0.257
3CKR Crystal structure of BACE-1 in complex with inhibitor 提交 2008-03-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 43–454（412 aa）片段：protease domain, UNP residues 43-454	突变：R-6K, R-5K	009 (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；vapor diffusion, sitting drop	分辨率 2.70 Å R-free 0.257
3DM6 Beta-secretase 1 complexed with statine-based inhibitor 提交 2008-06-30	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 42–446（405 aa）片段：residues in database 42-446	未记录	757 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid × 1 IPA ISOPROPYL ALCOHOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；299 K；16% PEG8000, 0.1M Citrate, 0.3M Lithium sulphate, 0.1M Sodium Chloride, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 299K	分辨率 2.60 Å R-free 0.281
3DM6 Beta-secretase 1 complexed with statine-based inhibitor 提交 2008-06-30	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 42–446（405 aa）片段：residues in database 42-446	未记录	757 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid × 1 IPA ISOPROPYL ALCOHOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；299 K；16% PEG8000, 0.1M Citrate, 0.3M Lithium sulphate, 0.1M Sodium Chloride, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 299K	分辨率 2.60 Å R-free 0.281
3DM6 Beta-secretase 1 complexed with statine-based inhibitor 提交 2008-06-30	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 42–446（405 aa）片段：residues in database 42-446	未记录	757 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid × 1 IPA ISOPROPYL ALCOHOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；299 K；16% PEG8000, 0.1M Citrate, 0.3M Lithium sulphate, 0.1M Sodium Chloride, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 299K	分辨率 2.60 Å R-free 0.281
3DUY Crystal structure of human beta-secretase in complex with NVP-AFJ144 提交 2008-07-18	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：Catalytic domain: Residues 48-447	未记录	AFJ (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 1.0M Ammonium sulfate in water, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K. Protein stock was BACE MUT46B batch XII 8.5 mg/mL in 10mM Tris-HCl pH 7.4, 25mM NaCl, with a 5-fold excess of NVP-AFJ144-NX-2 added from a 50mM stock solution in 90% DMSO-D6 (1.8% DMSO in drop). A solution containing 1.2M Ammonium sulfate, 25% Glycerol, 1mM NVP-AFJ144-NX-2 and 1.8% DMSO was used as cryo-protectant	分辨率 1.97 Å R-free 0.223
3DUY Crystal structure of human beta-secretase in complex with NVP-AFJ144 提交 2008-07-18	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）片段：Catalytic domain: Residues 48-447	未记录	AFJ (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 1.0M Ammonium sulfate in water, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K. Protein stock was BACE MUT46B batch XII 8.5 mg/mL in 10mM Tris-HCl pH 7.4, 25mM NaCl, with a 5-fold excess of NVP-AFJ144-NX-2 added from a 50mM stock solution in 90% DMSO-D6 (1.8% DMSO in drop). A solution containing 1.2M Ammonium sulfate, 25% Glycerol, 1mM NVP-AFJ144-NX-2 and 1.8% DMSO was used as cryo-protectant	分辨率 1.97 Å R-free 0.223
3DUY Crystal structure of human beta-secretase in complex with NVP-AFJ144 提交 2008-07-18	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）片段：Catalytic domain: Residues 48-447	未记录	AFJ (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 1.0M Ammonium sulfate in water, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K. Protein stock was BACE MUT46B batch XII 8.5 mg/mL in 10mM Tris-HCl pH 7.4, 25mM NaCl, with a 5-fold excess of NVP-AFJ144-NX-2 added from a 50mM stock solution in 90% DMSO-D6 (1.8% DMSO in drop). A solution containing 1.2M Ammonium sulfate, 25% Glycerol, 1mM NVP-AFJ144-NX-2 and 1.8% DMSO was used as cryo-protectant	分辨率 1.97 Å R-free 0.223
3DV1 Crystal structure of human beta-secretase in complex with NVP-ARV999 提交 2008-07-18	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：Catalytic domain: Residues 48-447	未记录	AR9 (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 1.0M Ammonium sulfate in water, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K. Protein stock was BACE 7.3 mg/mL in 10mM Tris-HCl pH 7.4, 25mM NaCl. Crystals were grown in 96-well Corning Microtiter plates. Cryo-protectant was 80% well solution, 20% 1,2-Propanediol	分辨率 2.10 Å R-free 0.241
3DV1 Crystal structure of human beta-secretase in complex with NVP-ARV999 提交 2008-07-18	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）片段：Catalytic domain: Residues 48-447	未记录	AR9 (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 1.0M Ammonium sulfate in water, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K. Protein stock was BACE 7.3 mg/mL in 10mM Tris-HCl pH 7.4, 25mM NaCl. Crystals were grown in 96-well Corning Microtiter plates. Cryo-protectant was 80% well solution, 20% 1,2-Propanediol	分辨率 2.10 Å R-free 0.241
3DV1 Crystal structure of human beta-secretase in complex with NVP-ARV999 提交 2008-07-18	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）片段：Catalytic domain: Residues 48-447	未记录	AR9 (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 1.0M Ammonium sulfate in water, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K. Protein stock was BACE 7.3 mg/mL in 10mM Tris-HCl pH 7.4, 25mM NaCl. Crystals were grown in 96-well Corning Microtiter plates. Cryo-protectant was 80% well solution, 20% 1,2-Propanediol	分辨率 2.10 Å R-free 0.241
3DV5 Crystal structure of human beta-secretase in complex with NVP-BAV544 提交 2008-07-18	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：Catalytic domain: Residues 48-447	未记录	BAV (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione × 1	X-RAY DIFFRACTION X-ray结晶条件 1.0M Ammonium phosphate, 0.1M Sodium citrate, VAPOR DIFFUSION, HANGING DROP, pH 5.1, temperature 292K. Protein stock was BACE 8.45 mg/mL in 10mM Tris-HCl pH 7.4, 25mM NaCl, with a 3.8-fold excess of NVP-BAV544-AA-1 added from a 50mM stock solution in DMSO (1.4% DMSO in drop). Cryo-protectant was 20% v/v 1,2-Propanediol, 80% Reservoir solution	分辨率 2.10 Å R-free 0.221
3DV5 Crystal structure of human beta-secretase in complex with NVP-BAV544 提交 2008-07-18	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）片段：Catalytic domain: Residues 48-447	未记录	BAV (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione × 1	X-RAY DIFFRACTION X-ray结晶条件 1.0M Ammonium phosphate, 0.1M Sodium citrate, VAPOR DIFFUSION, HANGING DROP, pH 5.1, temperature 292K. Protein stock was BACE 8.45 mg/mL in 10mM Tris-HCl pH 7.4, 25mM NaCl, with a 3.8-fold excess of NVP-BAV544-AA-1 added from a 50mM stock solution in DMSO (1.4% DMSO in drop). Cryo-protectant was 20% v/v 1,2-Propanediol, 80% Reservoir solution	分辨率 2.10 Å R-free 0.221
3DV5 Crystal structure of human beta-secretase in complex with NVP-BAV544 提交 2008-07-18	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）片段：Catalytic domain: Residues 48-447	未记录	BAV (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione × 1	X-RAY DIFFRACTION X-ray结晶条件 1.0M Ammonium phosphate, 0.1M Sodium citrate, VAPOR DIFFUSION, HANGING DROP, pH 5.1, temperature 292K. Protein stock was BACE 8.45 mg/mL in 10mM Tris-HCl pH 7.4, 25mM NaCl, with a 3.8-fold excess of NVP-BAV544-AA-1 added from a 50mM stock solution in DMSO (1.4% DMSO in drop). Cryo-protectant was 20% v/v 1,2-Propanediol, 80% Reservoir solution	分辨率 2.10 Å R-free 0.221
3EXO Crystal structure of BACE1 bound to inhibitor 提交 2008-10-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：UNP residues 43-454	突变：K75A, E77A	SO4 SULFATE ION × 3 GOL GLYCEROL × 1 5MS N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；1.5M Lithium Sulfate, 0.1M HEPES pH 7.5; crystals were soaked in 1.5M Lithium Sulfate, 0.1M Na Citrate, pH 5.0, 0.5mM inhibitor, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.10 Å R-free 0.295
3FKT Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor 提交 2008-12-17	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 43–446（404 aa）片段：PROTEASE DOMAIN (RESIDUES 43-446)	突变：K95A,E97A	SII N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamide × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5；293 K；1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K, PH 7.50. Crystals were grown with L124671 and spiropiperdine iminoh was back soaked in the crystal at pH 5.0, pH 5.00	分辨率 1.90 Å R-free 0.217
3FKT Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor 提交 2008-12-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）片段：PROTEASE DOMAIN (RESIDUES 43-446)	突变：K95A,E97A	SII N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5；293 K；1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K, PH 7.50. Crystals were grown with L124671 and spiropiperdine iminoh was back soaked in the crystal at pH 5.0, pH 5.00	分辨率 1.90 Å R-free 0.217
3H0B Discovery of aminoheterocycles as a novel beta-secretase inhibitor class 提交 2009-04-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）	未记录	B35 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；1.5M Lithium Sulfate, 0.1M HEPES pH 7.5; crystals were soaked in 1.5M Lithium Sulfate, 0.1M Na Citrate, pH 5.0, 0.5mM inhibitor, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.70 Å R-free 0.251
3H0B Discovery of aminoheterocycles as a novel beta-secretase inhibitor class 提交 2009-04-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 43–446（404 aa）	未记录	B35 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；1.5M Lithium Sulfate, 0.1M HEPES pH 7.5; crystals were soaked in 1.5M Lithium Sulfate, 0.1M Na Citrate, pH 5.0, 0.5mM inhibitor, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.70 Å R-free 0.251
3H0B Discovery of aminoheterocycles as a novel beta-secretase inhibitor class 提交 2009-04-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 43–446（404 aa）	未记录	B35 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；1.5M Lithium Sulfate, 0.1M HEPES pH 7.5; crystals were soaked in 1.5M Lithium Sulfate, 0.1M Na Citrate, pH 5.0, 0.5mM inhibitor, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.70 Å R-free 0.251
3HVG Structure of bace (beta secretase) in Complex with EV0 提交 2009-06-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–453（408 aa）片段：UNP residues 46-453	突变：R(-5)K, R(-4)T	EV0 2-amino-6-propylpyrimidin-4(3H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6；293 K；10% PEG 4000, 100mM MES pH 6.0, VAPOR DIFFUSION, temperature 293K	分辨率 2.26 Å R-free 0.265
3HVG Structure of bace (beta secretase) in Complex with EV0 提交 2009-06-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 46–453（408 aa）片段：UNP residues 46-453	突变：R(-5)K, R(-4)T	EV0 2-amino-6-propylpyrimidin-4(3H)-one × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6；293 K；10% PEG 4000, 100mM MES pH 6.0, VAPOR DIFFUSION, temperature 293K	分辨率 2.26 Å R-free 0.265
3HVG Structure of bace (beta secretase) in Complex with EV0 提交 2009-06-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 46–453（408 aa）片段：UNP residues 46-453	突变：R(-5)K, R(-4)T	GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6；293 K；10% PEG 4000, 100mM MES pH 6.0, VAPOR DIFFUSION, temperature 293K	分辨率 2.26 Å R-free 0.265
3HW1 Structure of Bace (beta secretase) in complex with ligand EV2 提交 2009-06-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–453（408 aa）片段：UNP residues 46-453	突变：R(-5)K, R(-4)T	EV2 3-pyrrolidin-1-ylquinoxalin-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6；295 K；10% PEG 4000, 100mM MES pH 6.0, VAPOR DIFFUSION, temperature 295K	分辨率 2.48 Å R-free 0.281
3HW1 Structure of Bace (beta secretase) in complex with ligand EV2 提交 2009-06-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 46–453（408 aa）片段：UNP residues 46-453	突变：R(-5)K, R(-4)T	EV2 3-pyrrolidin-1-ylquinoxalin-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6；295 K；10% PEG 4000, 100mM MES pH 6.0, VAPOR DIFFUSION, temperature 295K	分辨率 2.48 Å R-free 0.281
3HW1 Structure of Bace (beta secretase) in complex with ligand EV2 提交 2009-06-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 46–453（408 aa）片段：UNP residues 46-453	突变：R(-5)K, R(-4)T	EV2 3-pyrrolidin-1-ylquinoxalin-2-amine × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6；295 K；10% PEG 4000, 100mM MES pH 6.0, VAPOR DIFFUSION, temperature 295K	分辨率 2.48 Å R-free 0.281
3I25 Potent Beta-Secretase 1 hydroxyethylene Inhibitor 提交 2009-06-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 42–446（405 aa）片段：UNP RESIDUES 42-446	未记录	MV7 N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5；299 K；16% PEG8000, 0.1M Citrate, 0.3M Lithium sulphate, 0.1M Sodium Chloride, pH 5.0, VAPOR DIFFUSION, temperature 299K	分辨率 2.10 Å R-free 0.238
3I25 Potent Beta-Secretase 1 hydroxyethylene Inhibitor 提交 2009-06-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 42–446（405 aa）片段：UNP RESIDUES 42-446	未记录	MV7 N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5；299 K；16% PEG8000, 0.1M Citrate, 0.3M Lithium sulphate, 0.1M Sodium Chloride, pH 5.0, VAPOR DIFFUSION, temperature 299K	分辨率 2.10 Å R-free 0.238
3I25 Potent Beta-Secretase 1 hydroxyethylene Inhibitor 提交 2009-06-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 42–446（405 aa）片段：UNP RESIDUES 42-446	未记录	MV7 N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5；299 K；16% PEG8000, 0.1M Citrate, 0.3M Lithium sulphate, 0.1M Sodium Chloride, pH 5.0, VAPOR DIFFUSION, temperature 299K	分辨率 2.10 Å R-free 0.238
3IGB Bace-1 with Compound 3 提交 2009-07-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：Bace-1 catalytic domain	未记录	454 8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；293 K；0.1 M NaAcetate pH 5.4 8% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.24 Å R-free 0.247
3IN3 Bace1 with Compound 30 提交 2009-08-11	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：UNP residues 46-454	未记录	472 (5S)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；293 K；pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.00 Å R-free 0.236
3IN4 Bace1 with Compound 38 提交 2009-08-11	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：UNP residues 46-454	未记录	BX2 (5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；293 K；pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.30 Å R-free 0.262
3IND Bace1 with the aminohydantoin Compound 29 提交 2009-08-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：catalytic domain	未记录	593 (5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；293 K；8% PEG 3350, 100 mM Na Acetate pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.25 Å R-free 0.251
3INE Bace1 with the aminohydantoin Compound S-34 提交 2009-08-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：catalytic domain	未记录	X17 (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；293 K；8% PEG 3350, 100 mM NaAcetate, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.00 Å R-free 0.276
3INF Bace1 with the aminohydantoin Compound 37 提交 2009-08-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：catalytic domain	未记录	X45 (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；293 K；8% PEG 3350, 100 mM NaAcetate, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.85 Å R-free 0.231
3INH Bace1 with the aminohydantoin Compound R-58 提交 2009-08-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：catalytic domain	未记录	569 (5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；293 K；8% PEG 3350, 100 mM NaAcetate, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.80 Å R-free 0.224
3IVH Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents 提交 2009-09-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）	未记录	1LI N-[(1S,2R)-3-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.5；289 K；0.1 M sodium acetate pH 4.5, 20% PEG200 Compound was added to give a final molar access of compound:protein of 2.5:1, VAPOR DIFFUSION, SITTING DROP, temperature 289K	分辨率 1.80 Å R-free 0.249
3IVI Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents 提交 2009-09-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）	未记录	SO4 SULFATE ION × 2 GOL GLYCEROL × 1 2LI N-[(1S,2R)-3-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.5；289 K；0.1 M sodium acetate pH 4.5, 20% PEG200 Compound was added to give a final molar access of compound:protein of 2.5:1, VAPOR DIFFUSION, SITTING DROP, temperature 289K	分辨率 2.20 Å R-free 0.229
3IVI Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents 提交 2009-09-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 57–453（397 aa）	未记录	SO4 SULFATE ION × 2 GOL GLYCEROL × 1 2LI N-[(1S,2R)-3-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.5；289 K；0.1 M sodium acetate pH 4.5, 20% PEG200 Compound was added to give a final molar access of compound:protein of 2.5:1, VAPOR DIFFUSION, SITTING DROP, temperature 289K	分辨率 2.20 Å R-free 0.229
3IVI Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents 提交 2009-09-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 57–453（397 aa）	未记录	SO4 SULFATE ION × 2 GOL GLYCEROL × 1 2LI N-[(1S,2R)-3-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.5；289 K；0.1 M sodium acetate pH 4.5, 20% PEG200 Compound was added to give a final molar access of compound:protein of 2.5:1, VAPOR DIFFUSION, SITTING DROP, temperature 289K	分辨率 2.20 Å R-free 0.229
3IXJ Crystal structure of beta-secretase 1 in complex with selective beta-secretase 1 inhibitor 提交 2009-09-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 59–446（388 aa）	未记录	586 N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5-(METHANES ULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOPHTHALAMIDE × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5；299 K；16% PEG 8000, 0.1M CITRATE, 0.3M LITHIUM SULFATE, 0.1M SODIUM CHLORIDE, pH 5.0, VAPOR DIFFUSION, temperature 299K	分辨率 2.20 Å R-free 0.243
3IXJ Crystal structure of beta-secretase 1 in complex with selective beta-secretase 1 inhibitor 提交 2009-09-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 59–446（388 aa）	未记录	586 N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5-(METHANES ULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOPHTHALAMIDE × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5；299 K；16% PEG 8000, 0.1M CITRATE, 0.3M LITHIUM SULFATE, 0.1M SODIUM CHLORIDE, pH 5.0, VAPOR DIFFUSION, temperature 299K	分辨率 2.20 Å R-free 0.243
3IXJ Crystal structure of beta-secretase 1 in complex with selective beta-secretase 1 inhibitor 提交 2009-09-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 59–446（388 aa）	未记录	586 N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5-(METHANES ULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOPHTHALAMIDE × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5；299 K；16% PEG 8000, 0.1M CITRATE, 0.3M LITHIUM SULFATE, 0.1M SODIUM CHLORIDE, pH 5.0, VAPOR DIFFUSION, temperature 299K	分辨率 2.20 Å R-free 0.243
3IXK Potent beta-secretase 1 inhibitor 提交 2009-09-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 42–446（405 aa）片段：UNP residues 42-446	未记录	929 N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；299 K；16% PEG8000, 0.1M citrate, 0.3M lithium sulphate, 0.1M sodium chloride, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 299K	分辨率 2.50 Å R-free 0.282
3IXK Potent beta-secretase 1 inhibitor 提交 2009-09-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 42–446（405 aa）片段：UNP residues 42-446	未记录	929 N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；299 K；16% PEG8000, 0.1M citrate, 0.3M lithium sulphate, 0.1M sodium chloride, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 299K	分辨率 2.50 Å R-free 0.282
3IXK Potent beta-secretase 1 inhibitor 提交 2009-09-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 42–446（405 aa）片段：UNP residues 42-446	未记录	929 N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；299 K；16% PEG8000, 0.1M citrate, 0.3M lithium sulphate, 0.1M sodium chloride, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 299K	分辨率 2.50 Å R-free 0.282
3K5C Human BACE-1 complex with NB-216 提交 2009-10-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：Catalytic domain	未记录	0BI (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE IN WATER. PROTEIN STOCK WAS BACE1 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF NB-216 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% (V/V) GLYCEROL, 1.0MM NB-216 WAS USED AS CRYO-PROTECTANT., VAPOR DIFFUSION, temperature 292K	分辨率 2.12 Å R-free 0.220
3K5C Human BACE-1 complex with NB-216 提交 2009-10-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）片段：Catalytic domain	未记录	0BI (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE IN WATER. PROTEIN STOCK WAS BACE1 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF NB-216 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% (V/V) GLYCEROL, 1.0MM NB-216 WAS USED AS CRYO-PROTECTANT., VAPOR DIFFUSION, temperature 292K	分辨率 2.12 Å R-free 0.220
3K5C Human BACE-1 complex with NB-216 提交 2009-10-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）片段：Catalytic domain	未记录	0BI (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE IN WATER. PROTEIN STOCK WAS BACE1 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF NB-216 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% (V/V) GLYCEROL, 1.0MM NB-216 WAS USED AS CRYO-PROTECTANT., VAPOR DIFFUSION, temperature 292K	分辨率 2.12 Å R-free 0.220
3K5D Crystal Structure of BACE-1 in complex with AHM178 提交 2009-10-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–453（406 aa）片段：catalytic domain	未记录	XLI N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；Crystals were grown from 12% (w/v) PEG 8,000, 0.1M KCl, 5% glycerol. Protein stock was 12.7mg/ml BACE in 10mM Tris-HCl pH 7.4, 25mM NaCl, with a 2-fold excess of compound added from a 50mM stock solution in DMSO (0.55% DMSO in drop). Before mounting, the crystals were briefly transferred to a cryo-protectant solution containing 12% (w/v) PEG 8,000, 0.5M KCl, 15% glycerol., VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.90 Å R-free 0.238
3K5D Crystal Structure of BACE-1 in complex with AHM178 提交 2009-10-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–453（406 aa）片段：catalytic domain	未记录	XLI N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；Crystals were grown from 12% (w/v) PEG 8,000, 0.1M KCl, 5% glycerol. Protein stock was 12.7mg/ml BACE in 10mM Tris-HCl pH 7.4, 25mM NaCl, with a 2-fold excess of compound added from a 50mM stock solution in DMSO (0.55% DMSO in drop). Before mounting, the crystals were briefly transferred to a cryo-protectant solution containing 12% (w/v) PEG 8,000, 0.5M KCl, 15% glycerol., VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.90 Å R-free 0.238
3K5D Crystal Structure of BACE-1 in complex with AHM178 提交 2009-10-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–453（406 aa）片段：catalytic domain	未记录	XLI N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；Crystals were grown from 12% (w/v) PEG 8,000, 0.1M KCl, 5% glycerol. Protein stock was 12.7mg/ml BACE in 10mM Tris-HCl pH 7.4, 25mM NaCl, with a 2-fold excess of compound added from a 50mM stock solution in DMSO (0.55% DMSO in drop). Before mounting, the crystals were briefly transferred to a cryo-protectant solution containing 12% (w/v) PEG 8,000, 0.5M KCl, 15% glycerol., VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.90 Å R-free 0.238
3K5F Human BACE-1 COMPLEX WITH AYH011 提交 2009-10-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：Catalytic domain	未记录	AYH (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS 8.45MG/ML BACE IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 2-FOLD EXCESS OF INHIBITOR ADDED FROM A 10MM STOCK SOLUTION IN DMSO (4% DMSO IN DROP).CRYO-PROTECTANT WAS 22%(V/V) GLYCEROL, 78% (V/V) RESERVOIR SOLUTION., VAPOR DIFFUSION, temperature 292K	分辨率 2.25 Å R-free 0.232
3K5F Human BACE-1 COMPLEX WITH AYH011 提交 2009-10-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）片段：Catalytic domain	未记录	AYH (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS 8.45MG/ML BACE IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 2-FOLD EXCESS OF INHIBITOR ADDED FROM A 10MM STOCK SOLUTION IN DMSO (4% DMSO IN DROP).CRYO-PROTECTANT WAS 22%(V/V) GLYCEROL, 78% (V/V) RESERVOIR SOLUTION., VAPOR DIFFUSION, temperature 292K	分辨率 2.25 Å R-free 0.232
3K5F Human BACE-1 COMPLEX WITH AYH011 提交 2009-10-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）片段：Catalytic domain	未记录	AYH (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS 8.45MG/ML BACE IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 2-FOLD EXCESS OF INHIBITOR ADDED FROM A 10MM STOCK SOLUTION IN DMSO (4% DMSO IN DROP).CRYO-PROTECTANT WAS 22%(V/V) GLYCEROL, 78% (V/V) RESERVOIR SOLUTION., VAPOR DIFFUSION, temperature 292K	分辨率 2.25 Å R-free 0.232
3K5G Human bace-1 complex with bjc060 提交 2009-10-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：Catalytic domain	未记录	BJC (1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylethyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-1-yl)ethy l]cyclohexanecarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS 7.0MG/ML BACE IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 3-FOLD EXCESS OF INHIBITOR ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.85% DMSO IN DROP). CRYO-PROTECTANT WAS 2.5M LITHIUM SULFATE, 2.0% DMSO, 1MM INHIBITOR., VAPOR DIFFUSION, temperature 292K	分辨率 2.00 Å R-free 0.234
3K5G Human bace-1 complex with bjc060 提交 2009-10-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）片段：Catalytic domain	未记录	BJC (1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylethyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-1-yl)ethy l]cyclohexanecarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS 7.0MG/ML BACE IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 3-FOLD EXCESS OF INHIBITOR ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.85% DMSO IN DROP). CRYO-PROTECTANT WAS 2.5M LITHIUM SULFATE, 2.0% DMSO, 1MM INHIBITOR., VAPOR DIFFUSION, temperature 292K	分辨率 2.00 Å R-free 0.234
3K5G Human bace-1 complex with bjc060 提交 2009-10-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）片段：Catalytic domain	未记录	BJC (1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylethyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-1-yl)ethy l]cyclohexanecarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS 7.0MG/ML BACE IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 3-FOLD EXCESS OF INHIBITOR ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.85% DMSO IN DROP). CRYO-PROTECTANT WAS 2.5M LITHIUM SULFATE, 2.0% DMSO, 1MM INHIBITOR., VAPOR DIFFUSION, temperature 292K	分辨率 2.00 Å R-free 0.234
3KMX Structure of BACE bound to SCH346572 提交 2009-11-11	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 53–447（395 aa）片段：UNP residues 55-447 链 B 53–447（395 aa）片段：UNP residues 55-447	未记录	G00 4-butoxy-3-chlorobenzyl imidothiocarbamate × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.70 Å R-free 0.218
3KMX Structure of BACE bound to SCH346572 提交 2009-11-11	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 53–447（395 aa）片段：UNP residues 55-447	未记录	G00 4-butoxy-3-chlorobenzyl imidothiocarbamate × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.70 Å R-free 0.218
3KMX Structure of BACE bound to SCH346572 提交 2009-11-11	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 53–447（395 aa）片段：UNP residues 55-447	未记录	G00 4-butoxy-3-chlorobenzyl imidothiocarbamate × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.70 Å R-free 0.218
3KMY Structure of BACE bound to SCH12472 提交 2009-11-11	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 53–447（395 aa）片段：UNP residues 55-447 链 B 53–447（395 aa）片段：UNP residues 55-447	未记录	D8Y 3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.90 Å R-free 0.229
3KMY Structure of BACE bound to SCH12472 提交 2009-11-11	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 53–447（395 aa）片段：UNP residues 55-447	未记录	D8Y 3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.90 Å R-free 0.229
3KMY Structure of BACE bound to SCH12472 提交 2009-11-11	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 53–447（395 aa）片段：UNP residues 55-447	未记录	D8Y 3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.90 Å R-free 0.229
3KN0 Structure of BACE bound to SCH708236 提交 2009-11-11	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 53–447（395 aa）片段：UNP residues 55-447 链 B 53–447（395 aa）片段：UNP residues 55-447	未记录	3TO 3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyridin-2-amine × 2 TLA L(+)-TARTARIC ACID × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.90 Å R-free 0.222
3KN0 Structure of BACE bound to SCH708236 提交 2009-11-11	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 53–447（395 aa）片段：UNP residues 55-447 链 B 53–447（395 aa）片段：UNP residues 55-447	未记录	3TO 3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyridin-2-amine × 2 TLA L(+)-TARTARIC ACID × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.90 Å R-free 0.222
3KN0 Structure of BACE bound to SCH708236 提交 2009-11-11	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 53–447（395 aa）片段：UNP residues 55-447 链 B 53–447（395 aa）片段：UNP residues 55-447	未记录	3TO 3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyridin-2-amine × 2 TLA L(+)-TARTARIC ACID × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.90 Å R-free 0.222
3KYR Bace-1 in complex with a norstatine type inhibitor 提交 2009-12-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 42–446（405 aa）片段：UNP RESIDUES 42-446	未记录	038 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；299 K；16% PEG8000, 0.1M Citrate, 0.3M Lithium sulphate, 0.1M Sodium Chloride, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 299K	分辨率 2.60 Å R-free 0.269
3KYR Bace-1 in complex with a norstatine type inhibitor 提交 2009-12-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 42–446（405 aa）片段：UNP RESIDUES 42-446	未记录	038 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；299 K；16% PEG8000, 0.1M Citrate, 0.3M Lithium sulphate, 0.1M Sodium Chloride, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 299K	分辨率 2.60 Å R-free 0.269
3KYR Bace-1 in complex with a norstatine type inhibitor 提交 2009-12-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 42–446（405 aa）片段：UNP RESIDUES 42-446	未记录	038 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；299 K；16% PEG8000, 0.1M Citrate, 0.3M Lithium sulphate, 0.1M Sodium Chloride, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 299K	分辨率 2.60 Å R-free 0.269
3L38 Bace1 in complex with the aminopyridine Compound 44 提交 2009-12-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：catalytic domain (UNP residues 46-454)	未记录	879 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；291 K；VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.10 Å R-free 0.246
3L3A Bace-1 with the aminopyridine Compound 32 提交 2009-12-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：catalytic domain (UNP residues 46-454)	未记录	625 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；291 K；VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.36 Å R-free 0.222
3L58 Structure of BACE Bound to SCH589432 提交 2009-12-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）	未记录	CS5 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.80 Å R-free 0.223
3L58 Structure of BACE Bound to SCH589432 提交 2009-12-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）	未记录	CS5 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.80 Å R-free 0.223
3L59 Structure of BACE Bound to SCH710413 提交 2009-12-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）	未记录	TAR D(-)-TARTARIC ACID × 1 BDJ (2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidin-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 2.00 Å R-free 0.232
3L59 Structure of BACE Bound to SCH710413 提交 2009-12-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）	未记录	TAR D(-)-TARTARIC ACID × 2	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 2.00 Å R-free 0.232
3L5B Structure of BACE Bound to SCH713601 提交 2009-12-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）	未记录	TAR D(-)-TARTARIC ACID × 1 BDO (2Z,5R)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methylpropyl)imidazolidin-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.80 Å R-free 0.221
3L5B Structure of BACE Bound to SCH713601 提交 2009-12-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）	未记录	TAR D(-)-TARTARIC ACID × 2 BDO (2Z,5R)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methylpropyl)imidazolidin-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.80 Å R-free 0.221
3L5C Structure of BACE Bound to SCH723871 提交 2009-12-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）	未记录	TAR D(-)-TARTARIC ACID × 1 BDQ 1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.80 Å R-free 0.223
3L5C Structure of BACE Bound to SCH723871 提交 2009-12-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）	未记录	TAR D(-)-TARTARIC ACID × 1 BDQ 1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.80 Å R-free 0.223
3L5D Structure of BACE Bound to SCH723873 提交 2009-12-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）	未记录	TAR D(-)-TARTARIC ACID × 1 BDV 1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.75 Å R-free 0.223
3L5D Structure of BACE Bound to SCH723873 提交 2009-12-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）	未记录	TAR D(-)-TARTARIC ACID × 2 BDV 1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.75 Å R-free 0.223
3L5E Structure of BACE Bound to SCH736062 提交 2009-12-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）	未记录	TAR D(-)-TARTARIC ACID × 1 BDW (4S)-1-(4-{[(2Z,4R)-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4-propylimidazolidin-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.53 Å R-free 0.200
3L5E Structure of BACE Bound to SCH736062 提交 2009-12-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）	未记录	TAR D(-)-TARTARIC ACID × 2 BDW (4S)-1-(4-{[(2Z,4R)-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4-propylimidazolidin-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.53 Å R-free 0.200
3L5F Structure of BACE Bound to SCH736201 提交 2009-12-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）	未记录	TAR D(-)-TARTARIC ACID × 1 BDX (2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.70 Å R-free 0.215
3L5F Structure of BACE Bound to SCH736201 提交 2009-12-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）	未记录	TAR D(-)-TARTARIC ACID × 1 BDX (2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.70 Å R-free 0.215
3LHG Bace1 in complex with the aminohydantoin Compound 4g 提交 2010-01-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：Bace-1 catalytic domain, residues 46-454	未记录	Z81 (5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；291 K；pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.10 Å R-free 0.233
3LNK Structure of BACE bound to SCH743813 提交 2010-02-02	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 53–447（395 aa）片段：UNP residues 53 to 447	未记录	74A N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide × 1 TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.80 Å R-free 0.215
3LNK Structure of BACE bound to SCH743813 提交 2010-02-02	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 53–447（395 aa）片段：UNP residues 53 to 447	未记录	74A N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide × 1 TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.80 Å R-free 0.215
3LPI Structure of BACE Bound to SCH745132 提交 2010-02-05	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 14–454（441 aa）片段：residues 14-454 链 B 14–454（441 aa）片段：residues 14-454	未记录	TLA L(+)-TARTARIC ACID × 2 Z74 N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 2.05 Å R-free 0.238
3LPI Structure of BACE Bound to SCH745132 提交 2010-02-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：residues 14-454	未记录	TLA L(+)-TARTARIC ACID × 1 Z74 N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 2.05 Å R-free 0.238
3LPI Structure of BACE Bound to SCH745132 提交 2010-02-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）片段：residues 14-454	未记录	TLA L(+)-TARTARIC ACID × 1 Z74 N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 2.05 Å R-free 0.238
3LPJ Structure of BACE Bound to SCH743641 提交 2010-02-05	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 14–454（441 aa）片段：residues 14-454 链 B 14–454（441 aa）片段：residues 14-454	未记录	TLA L(+)-TARTARIC ACID × 2 Z75 N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.79 Å R-free 0.208
3LPJ Structure of BACE Bound to SCH743641 提交 2010-02-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：residues 14-454	未记录	TLA L(+)-TARTARIC ACID × 1 Z75 N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.79 Å R-free 0.208
3LPJ Structure of BACE Bound to SCH743641 提交 2010-02-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）片段：residues 14-454	未记录	TLA L(+)-TARTARIC ACID × 1 Z75 N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.79 Å R-free 0.208
3LPK Structure of BACE Bound to SCH747123 提交 2010-02-05	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 14–454（441 aa）片段：residues 14-454 链 B 14–454（441 aa）片段：residues 14-454	未记录	TLA L(+)-TARTARIC ACID × 2 Z76 N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.93 Å R-free 0.230
3LPK Structure of BACE Bound to SCH747123 提交 2010-02-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：residues 14-454	未记录	TLA L(+)-TARTARIC ACID × 1 Z76 N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.93 Å R-free 0.230
3LPK Structure of BACE Bound to SCH747123 提交 2010-02-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）片段：residues 14-454	未记录	TLA L(+)-TARTARIC ACID × 1 Z76 N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 1.93 Å R-free 0.230
3MSJ Structure of bace (beta secretase) in complex with inhibitor 提交 2010-04-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP RESIDUES 43-453	未记录	EV3 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol × 1 GOL GLYCEROL × 7	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6；273 K；10% PEG 4000, 100MM MES PH 6.0, VAPOR DIFFUSION, TEMPERATURE 273K, temperature 273 KK	分辨率 1.80 Å R-free 0.208
3MSJ Structure of bace (beta secretase) in complex with inhibitor 提交 2010-04-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 43–453（411 aa）片段：UNP RESIDUES 43-453	未记录	EV3 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol × 1 GOL GLYCEROL × 8	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6；273 K；10% PEG 4000, 100MM MES PH 6.0, VAPOR DIFFUSION, TEMPERATURE 273K, temperature 273 KK	分辨率 1.80 Å R-free 0.208
3MSJ Structure of bace (beta secretase) in complex with inhibitor 提交 2010-04-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 43–453（411 aa）片段：UNP RESIDUES 43-453	未记录	EV3 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6；273 K；10% PEG 4000, 100MM MES PH 6.0, VAPOR DIFFUSION, TEMPERATURE 273K, temperature 273 KK	分辨率 1.80 Å R-free 0.208
3MSL Fragment Based Discovery and Optimisation of BACE-1 Inhibitors 提交 2010-04-29	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–453（406 aa）片段：UNP RESIDUES 48-453	未记录	IOD IODIDE ION × 2 EV5 (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclohexylmethyl)pentanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 6.6；273 K；20% PEG 5000MME 180mM Ammonium Iodide and 180mM Sodium Citrate pH6.6 , VAPOR DIFFUSION, HANGING DROP, temperature 273K	分辨率 2.40 Å R-free 0.235
3N4L BACE-1 in complex with ELN380842 提交 2010-05-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）	未记录	842 N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；0.1M NaAcetate, 12% w/v PEG 8000, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.70 Å R-free 0.283
3N4L BACE-1 in complex with ELN380842 提交 2010-05-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 57–453（397 aa）	未记录	842 N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；0.1M NaAcetate, 12% w/v PEG 8000, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.70 Å R-free 0.283
3N4L BACE-1 in complex with ELN380842 提交 2010-05-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 57–453（397 aa）	未记录	842 N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；0.1M NaAcetate, 12% w/v PEG 8000, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.70 Å R-free 0.283
3NSH BACE-1 in complex with ELN475957 提交 2010-07-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）	未记录	957 N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.35；298 K；0.1M sodium acetate, 2% PEG8000, pH 5.35, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 2.20 Å R-free 0.279
3NSH BACE-1 in complex with ELN475957 提交 2010-07-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 57–453（397 aa）	未记录	957 N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.35；298 K；0.1M sodium acetate, 2% PEG8000, pH 5.35, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 2.20 Å R-free 0.279
3NSH BACE-1 in complex with ELN475957 提交 2010-07-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 57–453（397 aa）	未记录	957 N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.35；298 K；0.1M sodium acetate, 2% PEG8000, pH 5.35, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 2.20 Å R-free 0.279
3OHF Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3-methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3-dicarboxamide 提交 2010-08-17	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 1–441（441 aa）片段：UNP residues 14-454 链 B 1–441（441 aa）片段：UNP residues 14-454	未记录	3HF N~3~-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dibutyl-1H-indole-1,3-dicarboxamide × 2 IOD IODIDE ION × 2 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.2；298 K；PEG 8000, 0.1M Na Cacodylate pH 6.2, 0.2M Ammonium Sulfate, vapor diffusion, temperature 298K	分辨率 2.10 Å R-free 0.248
3OHF Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3-methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3-dicarboxamide 提交 2010-08-17	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–441（441 aa）片段：UNP residues 14-454	未记录	3HF N~3~-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dibutyl-1H-indole-1,3-dicarboxamide × 1 IOD IODIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.2；298 K；PEG 8000, 0.1M Na Cacodylate pH 6.2, 0.2M Ammonium Sulfate, vapor diffusion, temperature 298K	分辨率 2.10 Å R-free 0.248
3OHF Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3-methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3-dicarboxamide 提交 2010-08-17	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 1–441（441 aa）片段：UNP residues 14-454	未记录	3HF N~3~-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dibutyl-1H-indole-1,3-dicarboxamide × 1 IOD IODIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.2；298 K；PEG 8000, 0.1M Na Cacodylate pH 6.2, 0.2M Ammonium Sulfate, vapor diffusion, temperature 298K	分辨率 2.10 Å R-free 0.248
3OHH Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide 提交 2010-08-17	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 1–441（441 aa）链 B 1–441（441 aa）	未记录	3HH N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide × 2 SO4 SULFATE ION × 2 GOL GLYCEROL × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.2；298 K；PEG 8000, 0.1M Na Cacodylate pH 6.2, 0.2M Ammonium Sulfate, vapor diffusion, temperature 298K	分辨率 2.01 Å R-free 0.213
3OHH Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide 提交 2010-08-17	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–441（441 aa）	未记录	3HH N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.2；298 K；PEG 8000, 0.1M Na Cacodylate pH 6.2, 0.2M Ammonium Sulfate, vapor diffusion, temperature 298K	分辨率 2.01 Å R-free 0.213
3OHH Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide 提交 2010-08-17	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 1–441（441 aa）	未记录	3HH N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.2；298 K；PEG 8000, 0.1M Na Cacodylate pH 6.2, 0.2M Ammonium Sulfate, vapor diffusion, temperature 298K	分辨率 2.01 Å R-free 0.213
3OOZ Bace1 in complex with the aminohydantoin Compound 102 提交 2010-08-31	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：Bace-1 catalytic domain (unp reisudes 46-454)	未记录	ZOO (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；291 K；pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 1.80 Å R-free 0.253
3PI5 Crystal Structure of Human Beta Secretase in Complex with BFG356 提交 2010-11-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：UNP residues 48-447	未记录	3P5 (3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M Ammonium Sulfate in water, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.40 Å R-free 0.249
3PI5 Crystal Structure of Human Beta Secretase in Complex with BFG356 提交 2010-11-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）片段：UNP residues 48-447	未记录	3P5 (3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M Ammonium Sulfate in water, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.40 Å R-free 0.249
3PI5 Crystal Structure of Human Beta Secretase in Complex with BFG356 提交 2010-11-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）片段：UNP residues 48-447	未记录	3P5 (3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M Ammonium Sulfate in water, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.40 Å R-free 0.249
3QBH Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors 提交 2011-01-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：UNP residues 48-447	未记录	QBH (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；292 K；1.0M Ammonium phosphate, 0.1M sodium citrate pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.24 Å R-free 0.219
3QBH Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors 提交 2011-01-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）片段：UNP residues 48-447	未记录	QBH (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；292 K；1.0M Ammonium phosphate, 0.1M sodium citrate pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.24 Å R-free 0.219
3QBH Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors 提交 2011-01-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）片段：UNP residues 48-447	未记录	QBH (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；292 K；1.0M Ammonium phosphate, 0.1M sodium citrate pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.24 Å R-free 0.219
3QI1 Design and synthesis of hydroxyethylamine (hea) BACE-1 inhibitors: prime side chromane-containing inhibitors 提交 2011-01-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：UNP residues 57-453	未记录	C6A N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 4.6；295 K；BACE PROTEIN AT 10MG/ML IN 100MM SODIUM BORATE BUFFER PH 8.5. 1MM COMPOUND ADDED TO PROTEIN AND INCUBATED AT 4 C FOR 3 HOURS. HANGING DROP PLATES SET UP WITH RESERVOIR SOLUTION CONTAINING 4% PEG 8000, 100MM SODIUM ACETATE PH 4.6 THE DROPS WERE MIXED WITH 1:1 (V/V) RATIO OF PROTEIN/COMPOUND TO RESERVOIR AND INCUBATED AT ROOM TEMPERATURE FOR 2 WEEKS. VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 295K	分辨率 2.30 Å R-free 0.269
3R1G Structure Basis of Allosteric Inhibition of BACE1 by an Exosite-Binding Antibody 提交 2011-03-10	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 3 PDB 声明：trimeric	链 B 57–453（397 aa）片段：Catalytic domain	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；292 K；1 ul of the BACE1/Fab complex solution mixed with 1 ul of well solution containing 20% PEG 4000, 0.1M Tris, 0.2 M sodium acetate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K	分辨率 2.80 Å R-free 0.268
3R2F Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide 提交 2011-03-14	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：aspartyl protease domain (UNP residues 14-454)	未记录	PB0 (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；14% PEG8000, 0.2 M ammonium sulfate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.53 Å R-free 0.330
3R2F Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide 提交 2011-03-14	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）片段：aspartyl protease domain (UNP residues 14-454)	未记录	PB0 (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；14% PEG8000, 0.2 M ammonium sulfate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.53 Å R-free 0.330
3R2F Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide 提交 2011-03-14	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 14–454（441 aa）片段：aspartyl protease domain (UNP residues 14-454)	未记录	PB0 (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；14% PEG8000, 0.2 M ammonium sulfate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.53 Å R-free 0.330
3R2F Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide 提交 2011-03-14	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 E 14–454（441 aa）片段：aspartyl protease domain (UNP residues 14-454)	未记录	PB0 (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；14% PEG8000, 0.2 M ammonium sulfate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.53 Å R-free 0.330
3RSV Structure of Bace-1 (Beta-Secretase) in complex with (R)-3-(2-amino-6-o-tolylquinolin-3-yl)-N-((R)-2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-methylpropanamide 提交 2011-05-02	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	突变：R14K, R15K	IOD IODIDE ION × 4 GOL GLYCEROL × 3 3RS (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20% (w/v) PEG 5000 monomethylethyl ether (MME), 200mM sodium citrate (pH 6.6) and 200mM sodium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.50 Å R-free 0.250
3RSX Structure of Bace-1 (Beta-Secretase) in Complex with 6-(Thiophen-3-yl)quinolin-2-amine 提交 2011-05-02	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	突变：R14K, R15K	IOD IODIDE ION × 4 RSV 6-(thiophen-3-yl)quinolin-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20% (w/v) PEG 5000 monomethylethyl ether (MME), 200mM sodium citrate (pH 6.6) and 200mM sodium iodide., VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.48 Å R-free 0.259
3RTH Structure of Bace-1 (Beta-Secretase) in Complex with 6-(2-(3,3-Dimethylbut-1-ynyl)phenyl)quinolin-2-amine 提交 2011-05-03	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	突变：R14K, R15K	IOD IODIDE ION × 4 RTH 6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20% (w/v) PEG 5000 monomethylethyl ether (MME), 200mM sodium citrate (pH 6.6) and 200mM sodium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.70 Å R-free 0.294
3RTM Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide 提交 2011-05-03	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	突变：R14K, R15K	IOD IODIDE ION × 3 GOL GLYCEROL × 2 RTM 3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20% (w/v) PEG 5000 monomethylethyl ether (MME), 200mM sodium citrate (pH 6.6) and 200mM sodium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.76 Å R-free 0.288
3RTN Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Amino-6-o-tolylquinolin-3-yl)-N-cyclohexylpropanamide 提交 2011-05-03	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	突变：R14K, R15K	IOD IODIDE ION × 5 GOL GLYCEROL × 3 RTN 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-cyclohexylpropanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20% (w/v) PEG 5000 monomethylethyl ether (MME), 200mM sodium citrate (pH 6.6) and 200mM sodium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.70 Å R-free 0.271
3RU1 Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide 提交 2011-05-04	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	突变：R14K, R15K	IOD IODIDE ION × 4 GOL GLYCEROL × 5 3RU 3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20% (w/v) PEG 5000 monomethylethyl ether (MME), 200mM sodium citrate (pH 6.6) and 200mM sodium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.30 Å R-free 0.279
3RVI Structure of Bace-1 (Beta-Secretase) in Complex with 2-((2-Amino-6-o-tolylquinolin-3-yl)methyl)-N-(cyclohexylmethyl)pentanamide 提交 2011-05-06	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	突变：R14K, R15K	IOD IODIDE ION × 7 GOL GLYCEROL × 2 RVI (2R)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl}-N-(cyclohexylmethyl)pentanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20% (w/v) PEG 5000 monomethylethyl ether (MME), 200mM sodium citrate (pH 6.6) and 200mM sodium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.65 Å R-free 0.261
3S2O Fragment based discovery and optimisation of bace-1 inhibitors 提交 2011-05-17	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–453（406 aa）片段：UNP RESIDUES 46-453	未记录	EV6 (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide × 1 IOD IODIDE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.4；293 K；22% PEG 5K MME 150MM AMMONIUM IODIDE AND 200MM SODIUM CITRATE PH6.4 , VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K	分辨率 2.60 Å R-free 0.261
3S7L Pyrazolyl and Thienyl Aminohydantoins as Potent BACE1 Inhibitors 提交 2011-05-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：UNP residues 46-454	未记录	591 (5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；291 K；10-15% PEG 3350, 100 mM NaAcetate pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.16 Å R-free 0.227
3S7M Pyrazolyl and Thienyl Aminohydantoins as Potent BACE1 Inhibitors 提交 2011-05-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：UNP residues 46-454	未记录	532 (5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4H-imidazol-4-one × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.20 Å R-free 0.245
3SKF Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3S)-3-(acetylamino)-3-(butan-2-yl)-2-oxopyrrolidin-1-yl)-N-((2S,3R)-3-hydroxy-4-((3-methoxybenzyl)amino)-1-phenylbutan-2-yl)-4-phenylbutanamide 提交 2011-06-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：UNP residues 14-454	未记录	PB7 (2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide × 1 IOD IODIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 3.00 Å R-free 0.313
3SKF Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3S)-3-(acetylamino)-3-(butan-2-yl)-2-oxopyrrolidin-1-yl)-N-((2S,3R)-3-hydroxy-4-((3-methoxybenzyl)amino)-1-phenylbutan-2-yl)-4-phenylbutanamide 提交 2011-06-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）片段：UNP residues 14-454	未记录	PB7 (2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide × 1 IOD IODIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 3.00 Å R-free 0.313
3SKG Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3-isoquinolinyl)ethyl)-4-phenylbutanamide 提交 2011-06-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：UNP residues 14-454	未记录	PB8 (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.88 Å R-free 0.348
3SKG Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3-isoquinolinyl)ethyl)-4-phenylbutanamide 提交 2011-06-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）片段：UNP residues 14-454	未记录	PB8 (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.88 Å R-free 0.348
3SKG Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3-isoquinolinyl)ethyl)-4-phenylbutanamide 提交 2011-06-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 14–454（441 aa）片段：UNP residues 14-454	未记录	PB8 (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.88 Å R-free 0.348
3SKG Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3-isoquinolinyl)ethyl)-4-phenylbutanamide 提交 2011-06-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 E 14–454（441 aa）片段：UNP residues 14-454	未记录	PB8 (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.88 Å R-free 0.348
3TPJ APO structure of BACE1 提交 2011-09-08	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：UNP residues 43-454	突变：K75A, E77A	SO4 SULFATE ION × 8 CL CHLORIDE ION × 1 URE UREA × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.4；293 K；20-25%(w/v) PEG 5000, 200mM monomethyl ether, 200mM ammonium iodide, 200mM sodium citrate, pH 6.4, vapor diffusion, hanging drop, temperature 293K	分辨率 1.61 Å R-free 0.196
3TPL APO Structure of BACE1 提交 2011-09-08	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：UNP residues 43-454	突变：K75A, E77A	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.4；293 K；20-25%(w/v)PEG 5000, 200mM monomethyl ether, 200mM ammonium iodide, 200mM sodium citrate, pH 6.4, vapor diffusion, hanging drop, temperature 293K	分辨率 2.50 Å R-free 0.264
3TPL APO Structure of BACE1 提交 2011-09-08	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 43–454（412 aa）片段：UNP residues 43-454	突变：K75A, E77A	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.4；293 K；20-25%(w/v)PEG 5000, 200mM monomethyl ether, 200mM ammonium iodide, 200mM sodium citrate, pH 6.4, vapor diffusion, hanging drop, temperature 293K	分辨率 2.50 Å R-free 0.264
3TPL APO Structure of BACE1 提交 2011-09-08	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 43–454（412 aa）片段：UNP residues 43-454	突变：K75A, E77A	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.4；293 K；20-25%(w/v)PEG 5000, 200mM monomethyl ether, 200mM ammonium iodide, 200mM sodium citrate, pH 6.4, vapor diffusion, hanging drop, temperature 293K	分辨率 2.50 Å R-free 0.264
3TPP Crystal structure of BACE1 complexed with an inhibitor 提交 2011-09-08	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：UNP residues 43-454	突变：K75A, E77A	5HA N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE × 1 CL CHLORIDE ION × 8 URE UREA × 11 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.5-1.8M Li2SO4, 100mM HEPES, pH 7.5, vapor diffusion, hanging drop, temperature 293K	分辨率 1.60 Å R-free 0.180
3TPR Crystal structure of BACE1 complexed with an inhibitor 提交 2011-09-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：UNP residues 43-454	未记录	5HA N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；20-25% (w/v) PEG 5000, monomethyl ether, 200mM ammonium iodide, 200mM sodium citrate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.55 Å R-free 0.273
3U6A Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors 提交 2011-10-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–446（389 aa）片段：UNP residues 58-446	未记录	18P N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 8；293 K；100mM Sodium Citrate pH 5.4-6.0, 200mM NH4I, 16% PEG5000mme, VAPOR DIFFUSION, temperature 293K	分辨率 2.20 Å R-free 0.237
3U6A Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors 提交 2011-10-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 58–446（389 aa）片段：UNP residues 58-446	未记录	18P N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide × 1 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 8；293 K；100mM Sodium Citrate pH 5.4-6.0, 200mM NH4I, 16% PEG5000mme, VAPOR DIFFUSION, temperature 293K	分辨率 2.20 Å R-free 0.237
3U6A Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors 提交 2011-10-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 58–446（389 aa）片段：UNP residues 58-446	未记录	18P N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 8；293 K；100mM Sodium Citrate pH 5.4-6.0, 200mM NH4I, 16% PEG5000mme, VAPOR DIFFUSION, temperature 293K	分辨率 2.20 Å R-free 0.237
3UDH Crystal Structure of BACE with Compound 1 提交 2011-10-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–453（396 aa）片段：UNP residues 58-453	未记录	091 (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one × 1 EDO 1,2-ETHANEDIOL × 6 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；298 K；protein in sodium borate, pH 8.5, reservoir: 30% PEG200, 0.1 M sodium acetate, pH 5.2-5.4, VAPOR DIFFUSION, temperature 298K	分辨率 1.70 Å R-free 0.241
3UDJ Crystal Structure of BACE with Compound 5 提交 2011-10-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–453（396 aa）片段：UNP residues 58-453	未记录	092 methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate × 1 EDO 1,2-ETHANEDIOL × 2 PEG DI(HYDROXYETHYL)ETHER × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；298 K；protein in sodium borate, pH 8.5, reservoir: 30% PEG200, 0.1 M sodium acetate, pH 5.2-5.4, VAPOR DIFFUSION, temperature 298K	分辨率 1.80 Å R-free 0.249
3UDK Crystal Structure of BACE with Compound 6 提交 2011-10-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–453（396 aa）片段：UNP residues 58-453	未记录	095 tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate × 1 EDO 1,2-ETHANEDIOL × 2 PEG DI(HYDROXYETHYL)ETHER × 1 ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；298 K；protein in sodium borate, pH 8.5, reservoir: 30% PEG200, 0.1 M sodium acetate, pH 5.2-5.4, VAPOR DIFFUSION, temperature 298K	分辨率 2.51 Å R-free 0.306
3UDM Crystal Structure of BACE with Compound 8 提交 2011-10-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–453（396 aa）片段：UNP residues 58-453	未记录	09A benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate × 1 ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 1 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；298 K；protein in sodium borate, pH 8.5, reservoir: 30% PEG200, 0.1 M sodium acetate, pH 5.2-5.4, VAPOR DIFFUSION, temperature 298K	分辨率 1.94 Å R-free 0.243
3UDN Crystal Structure of BACE with Compound 9 提交 2011-10-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–453（396 aa）片段：UNP residues 58-453	未记录	09B 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate × 1 EDO 1,2-ETHANEDIOL × 2 PEG DI(HYDROXYETHYL)ETHER × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；298 K；protein in sodium borate, pH 8.5, reservoir: 30% PEG200, 0.1 M sodium acetate, pH 5.2-5.4, VAPOR DIFFUSION, temperature 298K	分辨率 2.19 Å R-free 0.288
3UDP Crystal Structure of BACE with Compound 12 提交 2011-10-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–453（396 aa）片段：UNP residues 58-453	未记录	09D (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate × 1 EDO 1,2-ETHANEDIOL × 2 PEG DI(HYDROXYETHYL)ETHER × 1 ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；298 K；protein in sodium borate, pH 8.5, reservoir: 30% PEG200, 0.1 M sodium acetate, pH 5.2-5.4, VAPOR DIFFUSION, temperature 298K	分辨率 1.95 Å R-free 0.275
3UDQ Crystal Structure of BACE with Compound 13 提交 2011-10-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–453（396 aa）片段：UNP residues 58-453	未记录	09E (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；298 K；protein in sodium borate, pH 8.5, reservoir: 30% PEG200, 0.1 M sodium acetate, pH 5.2-5.4, VAPOR DIFFUSION, temperature 298K	分辨率 2.73 Å R-free 0.243
3UDR Crystal Structure of BACE with Compound 14 提交 2011-10-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–453（396 aa）片段：UNP residues 58-453	未记录	09F 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate × 1 EDO 1,2-ETHANEDIOL × 2 PEG DI(HYDROXYETHYL)ETHER × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；298 K；protein in sodium borate, pH 8.5, reservoir: 30% PEG200, 0.1 M sodium acetate, pH 5.2-5.4, VAPOR DIFFUSION, temperature 298K	分辨率 1.95 Å R-free 0.247
3UDY Crystal Structure of BACE with Compound 11 提交 2011-10-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–453（396 aa）片段：UNP residues 58-453	未记录	09G 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate × 1 EDO 1,2-ETHANEDIOL × 4 PEG DI(HYDROXYETHYL)ETHER × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；298 K；protein in sodium borate, pH 8.5, reservoir: 30% PEG200, 0.1 M sodium acetate, pH 5.2-5.4, VAPOR DIFFUSION, temperature 298K	分辨率 2.00 Å R-free 0.308
3UFL Discovery of Pyrrolidine-based b-Secretase Inhibitors: Lead Advancement through Conformational Design for Maintenance of Ligand Binding Efficiency 提交 2011-11-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–446（389 aa）片段：UNP residues 58-446	未记录	508 (1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone × 1 SO4 SULFATE ION × 4 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；273 K；pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 273K	分辨率 1.90 Å R-free 0.245
3UQP Crystal structure of Bace1 with its inhibitor 提交 2011-11-21	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 43–454（412 aa）片段：UNP residues 43-454	突变：K75A,E77A	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.7M Li2SO4, 100mM HEPES, pH 7.5, vapor diffusion, hanging drop, temperature 293K	分辨率 1.77 Å R-free 0.189
3UQR Crystal structure of BACE1 with its inhibitor 提交 2011-11-21	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 43–454（412 aa）片段：UNP residues 43-454	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；1.0M Ammonium Sulfate, 0.1M Soldium Citrate, pH 5.0, vapor diffusion, hanging drop, temperature 293K	分辨率 3.06 Å R-free 0.242
3UQR Crystal structure of BACE1 with its inhibitor 提交 2011-11-21	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 43–454（412 aa）片段：UNP residues 43-454	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；1.0M Ammonium Sulfate, 0.1M Soldium Citrate, pH 5.0, vapor diffusion, hanging drop, temperature 293K	分辨率 3.06 Å R-free 0.242
3UQR Crystal structure of BACE1 with its inhibitor 提交 2011-11-21	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 C 43–454（412 aa）片段：UNP residues 43-454	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；1.0M Ammonium Sulfate, 0.1M Soldium Citrate, pH 5.0, vapor diffusion, hanging drop, temperature 293K	分辨率 3.06 Å R-free 0.242
3UQU Crystal structure of BACE1 with its inhibitor 提交 2011-11-21	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：UNP residues 43-454	突变：K75A, E77A	ZPX N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide × 1 SO4 SULFATE ION × 3 URE UREA × 2 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.6M Li2SO4, 100mM HEPES, 25% PEG3350, pH 7.5, vapor diffusion, hanging drop, temperature 293K	分辨率 1.70 Å R-free 0.195
3UQW Crystal structure of BACE1 with its inhibitor 提交 2011-11-21	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：UNP residues 43-454	突变：K75A, E77A	ZPY ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.6M Li2SO4, 100mM HEPES, 25% PEG3350, pH 7.5, vapor diffusion, hanging drop, temperature 293K	分辨率 2.20 Å R-free 0.215
3UQX Crystal structure of BACE1 with its inhibitor 提交 2011-11-21	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：UNP residues 43-454	突变：K75A, E77A	ZPZ N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-4-{4-[(1S)-1-hydroxyethyl]-1H-1,2,3-triazol-1-yl}-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide × 1 SO4 SULFATE ION × 3 URE UREA × 7 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.6M Li2SO4, 100mM HEPES, 25% PEG3350, pH 7.5, vapor diffusion, hanging drop, temperature 293K	分辨率 1.70 Å R-free 0.186
3VEU Crystal Structure of Human Beta Secretase in Complex with NVP-AVI326 提交 2012-01-09	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：unp residues 48-447	未记录	0GO (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)benzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]non-7-yl]propanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6；292 K；15% PEG 1,500, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 1.52 Å R-free 0.200
3VF3 Crystal Structure of Human Beta Secretase in Complex with NVP-BQQ711 提交 2012-01-09	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：unp residues 48-447	未记录	0GS (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；15% PEG 1,500, in water, pH 5.5, vapor diffusion, hanging drop, temperature 292K	分辨率 1.48 Å R-free 0.206
3VG1 Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a soaking experiment 提交 2012-01-10	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：unp residues 48-447	未记录	0GT (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.2；292 K；15% PEG 1,500, in water, pH 5.2, vapor diffusion, hanging drop, temperature 292K	分辨率 1.77 Å R-free 0.217
3VV6 Crystal Structure of beta secetase in complex with 2-amino-3-methyl-6-((1S, 2R)-2-phenylcyclopropyl)pyrimidin-4(3H)-one 提交 2012-07-17	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：UNP RESIDUES 43-454	未记录	IOD IODIDE ION × 5 GOL GLYCEROL × 4 B00 2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；120mM sodium citrate, 200mM ammonium iodide, 30%(w/v) polyethylene glycol 5000 monomethyl ether, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.05 Å R-free 0.280
3VV7 Crystal Structure of beta secetase in complex with 2-amino-6-((1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl)-3-methylpyrimidin-4(3H)-one 提交 2012-07-17	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：UNP RESIDUES 43-454	未记录	IOD IODIDE ION × 6 GOL GLYCEROL × 2 0B1 2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；120mM sodium citrate, 200mM ammonium iodide, 30%(w/v) polyethylene glycol 5000 monomethyl ether, pH 6.5, VAPOR DIFFUSION, SITTING DROP	分辨率 2.10 Å R-free 0.280
3VV8 Crystal structure of beta secetase in complex with 2-amino-3-methyl-6-((1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl)pyrimidin-4(3H)-one 提交 2012-07-17	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：UNP RESIDUES 43-454	未记录	GOL GLYCEROL × 1 B02 2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；120mM sodium citrate, 200mM ammonium iodide, 30%(w/v) polyethylene glycol 5000 monomethyl ether, pH 6.5, VAPOR DIFFUSION, SITTING DROP	分辨率 2.50 Å R-free 0.287
3WB4 Crystal Structure of beta secetase in complex with 2-amino-3,6-dimethyl-6-(2-phenylethyl)-3,4,5,6-tetrahydropyrimidin-4-one 提交 2013-05-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：ACTIVE PROTEASE DOMAIN, UNP residues 43-454	未记录	GOL GLYCEROL × 4 IOD IODIDE ION × 2 0B3 (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.164M Na3-citrate, 0.15M ammonium iodide, 22.8%(w/v) PEG5000MME, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.25 Å R-free 0.254
3WB5 Crystal Structure of beta secetase in complex with (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4,5,6-tetrahydropyrimidin-4-one 提交 2013-05-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：ACTIVE PROTEASE DOMAIN, UNP residues 43-454	未记录	IOD IODIDE ION × 3 GOL GLYCEROL × 2 DMS DIMETHYL SULFOXIDE × 1 0B4 (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5,6-dihydropyrimidin-4(3H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.191M Na3-citrate, 0.133M ammonium iodide, 20.6%(w/v) PEG5000MME, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.50 Å R-free 0.261
3ZMG CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND 提交 2013-02-08	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：EXTRACELLULAR, RESIDUES 46-454	突变：YES	6Z0 N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide × 1 NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES, PH 7.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K	分辨率 1.74 Å R-free 0.203
3ZOV CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND 提交 2013-02-25	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：EXTRACELLULAR, RESIDUES 46-454	突变：YES	WZV 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide × 1 NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES, PH 7.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K	分辨率 2.10 Å R-free 0.272
4ACU Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 14 提交 2011-12-19	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–61（19 aa）片段：RESIDUES 43-453 链 A 62–453（392 aa）片段：RESIDUES 43-453	突变：YES 突变：YES	ACT ACETATE ION × 3 QN7 (8S)-3,3-DIFLUORO-8-(2'-FLUORO-3'-METHOXYBIPHENYL-3-YL)-8-PYRIDIN-4-YL-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5；11% PEG6K, 90 MM NAAC PH 5.0, 18 MM TRIS PH 8.5, 135 MM NACL.	分辨率 1.75 Å R-free 0.212
4ACX Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 23 提交 2011-12-20	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–61（19 aa）片段：RESIDUES 43-453 链 A 62–453（392 aa）片段：RESIDUES 43-453	突变：YES 突变：YES	ACT ACETATE ION × 1 S8Z (8R)-8-[4-(DIFLUOROMETHOXY)PHENYL]-3,3-DIFLUORO-8-[3-(3-METHOXYPROP-1-YN-1-YL)PHENYL]-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5；11% PEG6K, 90 MM NAAC PH 5.0, 18 MM TRIS PH 8.5, 135 MM NACL	分辨率 2.00 Å R-free 0.238
4AZY Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND 10) 提交 2012-06-27	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–61（19 aa）片段：RESIDUES 43-453 链 A 62–453（392 aa）片段：RESIDUES 43-453	突变：YES 突变：YES	ACT ACETATE ION × 3 NA SODIUM ION × 1 7F3 (1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5；11% PEG6K, 90 MM NAAC PH 5.0, 18 MM TRIS PH 8.5, 135 MM NACL	分辨率 1.79 Å R-free 0.210
4B00 Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41) 提交 2012-06-27	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–61（19 aa）片段：RESIDUES 43-453 链 A 62–453（392 aa）片段：RESIDUES 43-453	突变：YES 突变：YES	ACT ACETATE ION × 4 I6X 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5；11% PEG6K, 90 MM NAAC PH 5.0, 18 MM TRIS PH 8.5, 135 MM NACL	分辨率 1.83 Å R-free 0.226
4B05 Preclinical characterization of AZD3839, a novel clinical candidate BACE1 inhibitor for the treatment of Alzheimer Disease 提交 2012-06-28	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–61（19 aa）片段：RESIDUES 43-453 链 A 62–453（392 aa）片段：RESIDUES 43-453	突变：YES 突变：YES	ACT ACETATE ION × 5 NA SODIUM ION × 1 32D (1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-pyrimidin-5-ylphenyl)-1H-isoindol-3-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5；11% PEG6K, 90 MM NAAC PH 5.0, 18 MM TRIS PH 8.5, 135 MM NACL	分辨率 1.80 Å R-free 0.215
4B0Q Lead Generation of BACE1 Inhibitors by Coupling Non-amidine New Warheads to a Known Binding Scaffold 提交 2012-07-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 62–445（384 aa）片段：RESIDUES 62-445	未记录	GMF 2-[[3-(3-methoxyphenyl)phenyl]-(4-pyridyl)methyl]guanidine × 1 ACT ACETATE ION × 3	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.87 Å R-free 0.225
4B1C New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain 提交 2012-07-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 56–61（6 aa）片段：RESIDUES 56-445 链 A 62–445（384 aa）片段：RESIDUES 56-445	未记录	DMS DIMETHYL SULFOXIDE × 1 1B1 (2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-2H-imidazol-4-amine × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.95 Å R-free 0.245
4B1D New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain 提交 2012-07-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–61（4 aa）片段：RESIDUES 58-445 链 A 62–445（384 aa）片段：RESIDUES 58-445	未记录	ACT ACETATE ION × 2 6TG (2S)-2-(4-methoxy-3,5-dimethylphenyl)-5-methyl-2-(3-pyrimidin-5-ylphenyl)-2H-imidazol-4-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 7；pH 7	分辨率 1.95 Å R-free 0.225
4B1E New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain 提交 2012-07-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–61（4 aa）片段：RESIDUES 58-445 链 A 62–445（384 aa）片段：RESIDUES 58-445	未记录	6T6 (2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-2,3-dihydro-1H-imidazol-4-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 7；pH 7	分辨率 1.95 Å R-free 0.242
4B70 Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain 提交 2012-08-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–61（1 aa）片段：RESIDUES 61-445 链 A 62–445（384 aa）片段：RESIDUES 61-445	未记录	WM9 (2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-1,3-oxazin-4-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 7；pH 7	分辨率 1.60 Å R-free 0.281
4B72 Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain 提交 2012-08-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–61（4 aa）片段：RESIDUES 58-445 链 A 62–445（384 aa）片段：RESIDUES 58-445	未记录	2FB (6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 7；pH 7	分辨率 1.60 Å R-free 0.229
4B77 Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain 提交 2012-08-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–61（4 aa）片段：RESIDUES 58-445 链 A 62–445（384 aa）片段：RESIDUES 58-445	未记录	DMS DIMETHYL SULFOXIDE × 1 54M (5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 7；pH 7	分辨率 1.80 Å R-free 0.248
4B78 Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain 提交 2012-08-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 62–445（384 aa）片段：RESIDUES 62-445	未记录	KGG (3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-ylphenyl)-3,4-dihydropyrrol-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 7；pH 7	分辨率 1.50 Å R-free 0.234
4BEK CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND 提交 2013-03-11	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：EXTRACELLULAR, RESIDUES 46-454	突变：YES	XK0 (4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine × 1 NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；CRYSTALLIZATION CONDITIONS: 2.5M SODIUM FORMATE, 100MM HEPES, PH 7.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K	分辨率 2.39 Å R-free 0.239
4BFD CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND 提交 2013-03-18	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：EXTRACELLULAR, RESIDUES 46-454	突变：YES	8T3 N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox amide × 1 NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；2.5M SODIUM FORMATE, 100MM HEPES, PH 7.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K	分辨率 2.30 Å R-free 0.235
4D83 Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a co-crystallization experiment 提交 2012-01-10	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：unp residues 48-447	未记录	0GT (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M ammonium sulfate in water, pH 5.5, vapor diffusion, hanging drop, temperature 292K	分辨率 2.40 Å R-free 0.226
4D83 Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a co-crystallization experiment 提交 2012-01-10	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）片段：unp residues 48-447	未记录	0GT (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M ammonium sulfate in water, pH 5.5, vapor diffusion, hanging drop, temperature 292K	分辨率 2.40 Å R-free 0.226
4D83 Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a co-crystallization experiment 提交 2012-01-10	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）片段：unp residues 48-447	未记录	0GT (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M ammonium sulfate in water, pH 5.5, vapor diffusion, hanging drop, temperature 292K	分辨率 2.40 Å R-free 0.226
4D85 Crystal Structure of Human Beta Secretase in Complex with NVP-BVI151 提交 2012-01-10	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–453（406 aa）片段：Catalytic domain (unp residues 48-453)	未记录	0GU (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide × 1 IOD IODIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；292 K；0.2M sodium citrate pH 6.5, 0.2M sodium iodide, 25% PEG MME 5,000, vapor diffusion, hanging drop, temperature 292K	分辨率 2.65 Å R-free 0.247
4D88 Crystal Structure of Human Beta Secretase in Complex with NVP-BXQ490 提交 2012-01-10	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：Catalytic domain (unp residues 48-447)	未记录	BXQ (3S,4S,5R)-3-{4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.2；292 K；15% PEG 1,500 in water, pH 5.2, vapor diffusion, hanging drop, temperature 292K	分辨率 1.70 Å R-free 0.214
4D89 Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a soaking experiment 提交 2012-01-10	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：Catalytic domain (unp residues 48-447)	未记录	BXD (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.2；292 K；15% PEG 1,500, in water, pH 5.2, vapor diffusion, hanging drop, temperature 292K	分辨率 1.65 Å R-free 0.211
4D8C Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a co-crystallization experiment 提交 2012-01-10	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：Catalytic domain (unp residues 48-447)	未记录	BXD (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M ammonium sulfate in water, pH 5.5, vapor diffusion, hanging drop, temperature 292K	分辨率 2.07 Å R-free 0.211
4D8C Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a co-crystallization experiment 提交 2012-01-10	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）片段：Catalytic domain (unp residues 48-447)	未记录	BXD (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M ammonium sulfate in water, pH 5.5, vapor diffusion, hanging drop, temperature 292K	分辨率 2.07 Å R-free 0.211
4D8C Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a co-crystallization experiment 提交 2012-01-10	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）片段：Catalytic domain (unp residues 48-447)	未记录	BXD (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M ammonium sulfate in water, pH 5.5, vapor diffusion, hanging drop, temperature 292K	分辨率 2.07 Å R-free 0.211
4DH6 Structure of Bace-1 (Beta-Secretase) in Complex with (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide 提交 2012-01-27	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	突变：R-5K, R-4K	IOD IODIDE ION × 8 GOL GLYCEROL × 2 0KN (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；298 K；20 % (w/v) PEG 5000 monomethylethyl ether (MME), 200 mM sodium citrate (pH 6.6) and 200 mM sodium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.50 Å R-free 0.271
4DI2 Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37 提交 2012-01-30	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：catalytic domain (UNP Residues 43-453)	突变：R56K, R57K	0K9 (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；16% polyethylene glycol 8000, 0.1 M sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.00 Å R-free 0.229
4DI2 Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37 提交 2012-01-30	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 43–453（411 aa）片段：catalytic domain (UNP Residues 43-453)	突变：R56K, R57K	0K9 (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；16% polyethylene glycol 8000, 0.1 M sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.00 Å R-free 0.229
4DI2 Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37 提交 2012-01-30	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 43–453（411 aa）片段：catalytic domain (UNP Residues 43-453)	突变：R56K, R57K	0K9 (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；16% polyethylene glycol 8000, 0.1 M sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.00 Å R-free 0.229
4DJU Structure of BACE Bound to 2-imino-3-methyl-5,5-diphenylimidazolidin-4-one 提交 2012-02-02	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP Residues 41-454	未记录	0KK (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one × 1 TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.80 Å R-free 0.207
4DJU Structure of BACE Bound to 2-imino-3-methyl-5,5-diphenylimidazolidin-4-one 提交 2012-02-02	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP Residues 41-454	未记录	0KK (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one × 1 TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.80 Å R-free 0.207
4DJV Structure of BACE Bound to 2-imino-5-(3'-methoxy-[1,1'-biphenyl]-3-yl)-3-methyl-5-phenylimidazolidin-4-one 提交 2012-02-02	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP Residues 41-454	未记录	0KM (2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one × 1 TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.73 Å R-free 0.224
4DJV Structure of BACE Bound to 2-imino-5-(3'-methoxy-[1,1'-biphenyl]-3-yl)-3-methyl-5-phenylimidazolidin-4-one 提交 2012-02-02	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP Residues 41-454	未记录	0KM (2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one × 1 TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.73 Å R-free 0.224
4DJW Structure of BACE Bound to 2-imino-3-methyl-5-phenyl-5-(3-(pyridin-3-yl)phenyl)imidazolidin-4-one 提交 2012-02-02	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP Residues 41-454	未记录	0KP (2E,5R)-2-imino-3-methyl-5-phenyl-5-[3-(pyridin-3-yl)phenyl]imidazolidin-4-one × 1 TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.90 Å R-free 0.201
4DJW Structure of BACE Bound to 2-imino-3-methyl-5-phenyl-5-(3-(pyridin-3-yl)phenyl)imidazolidin-4-one 提交 2012-02-02	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP Residues 41-454	未记录	0KP (2E,5R)-2-imino-3-methyl-5-phenyl-5-[3-(pyridin-3-yl)phenyl]imidazolidin-4-one × 1 TLA L(+)-TARTARIC ACID × 2	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.90 Å R-free 0.201
4DJX Structure of BACE Bound to 5-(3-(5-chloropyridin-3-yl)phenyl)-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one 提交 2012-02-02	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP Residues 41-454	未记录	0KQ (2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one × 1 TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.50 Å R-free 0.201
4DJX Structure of BACE Bound to 5-(3-(5-chloropyridin-3-yl)phenyl)-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one 提交 2012-02-02	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP Residues 41-454	未记录	0KQ (2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one × 1 TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.50 Å R-free 0.201
4DJY Structure of BACE Bound to (R)-5-cyclopropyl-2-imino-3-methyl-5-(3-(5-(prop-1-yn-1-yl)pyridin-3-yl)phenyl)imidazolidin-4-one 提交 2012-02-02	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP Residues 41-454	未记录	0KR (2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one × 1 TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.86 Å R-free 0.209
4DJY Structure of BACE Bound to (R)-5-cyclopropyl-2-imino-3-methyl-5-(3-(5-(prop-1-yn-1-yl)pyridin-3-yl)phenyl)imidazolidin-4-one 提交 2012-02-02	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP Residues 41-454	未记录	0KR (2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one × 1 TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 Hanging Drop；277 K；Hanging Drop, temperature 277K	分辨率 1.86 Å R-free 0.209
4DPF BACE-1 in complex with a HEA-macrocyclic type inhibitor 提交 2012-02-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–446（390 aa）片段：unp residues 57-446	未记录	0LG N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 4.5；291 K；18% PEG 1000, 0.1 Na-Acetate pH4.5, 5% Glycerol, vapor diffusion, temperature 291K	分辨率 1.80 Å R-free 0.239
4DPI BACE-1 in complex with HEA-macrocyclic inhibitor, MV078512 提交 2012-02-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–446（390 aa）片段：unp residues 57-446	未记录	0N1 (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 4.5；291 K；18% PEG 1000, 0.1 Na-Acetate pH4.5, 5% Glycerol, vapor diffusion, temperature 291K	分辨率 1.90 Å R-free 0.219
4DUS Structure of Bace-1 (Beta-Secretase) in complex with N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide 提交 2012-02-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	未记录	IOD IODIDE ION × 7 GOL GLYCEROL × 2 0MP N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20% (w/v) PEG 5000 monomethylethyl ether (MME), 200mM sodium citrate, 200mM sodium iodide, , pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.50 Å R-free 0.289
4DV9 Crystal structure of BACE1 with its inhibitor 提交 2012-02-23	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 43–454（412 aa）片段：UNP residues 43-454	突变：K75A,E77A	SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.7M Li2SO4, 100mM HEPES, 25% PEG3350, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.08 Å R-free 0.208
4DVF Crystal structure of BACE1 with its inhibitor 提交 2012-02-23	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 43–454（412 aa）片段：UNP residues 43-454	突变：K75A,E77A	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.7M Li2SO4, 100mM HEPES, 25% PEG3350, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.80 Å R-free 0.238
4DVF Crystal structure of BACE1 with its inhibitor 提交 2012-02-23	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 43–454（412 aa）片段：UNP residues 43-454	突变：K75A,E77A	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.7M Li2SO4, 100mM HEPES, 25% PEG3350, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.80 Å R-free 0.238
4EWO Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors 提交 2012-04-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–446（386 aa）片段：unp residues 61-446	未记录	996 N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5；299 K；16%PEG1000, 0.1 M NAacetate, 5 % Glycerol, pH 5.0, VAPOR DIFFUSION, temperature 299K	分辨率 1.80 Å R-free 0.227
4EXG Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors 提交 2012-04-30	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 61–446（386 aa）片段：unp residues 61-446	未记录	916 N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5；299 K；16%PEG1000,0.1 M NAacetate,5 % Glycerol, pH 5.0, VAPOR DIFFUSION, temperature 299K	分辨率 1.80 Å R-free 0.227
4FCO Crystal structure of bace1 with its inhibitor 提交 2012-05-25	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）	突变：K136A, E138A	SO4 SULFATE ION × 3 0U4 N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1 URE UREA × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.7 M Li2SO4/100 mM HEPES, pH 7.5, vapor diffusion, hanging drop, temperature 293K	分辨率 1.76 Å R-free 0.183
4FCO Crystal structure of bace1 with its inhibitor 提交 2012-05-25	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 43–454（412 aa）	突变：K136A, E138A	SO4 SULFATE ION × 6 0U4 N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 2 URE UREA × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.7 M Li2SO4/100 mM HEPES, pH 7.5, vapor diffusion, hanging drop, temperature 293K	分辨率 1.76 Å R-free 0.183
4FGX Crystal structure of bace1 with novel inhibitor 提交 2012-06-05	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 43–454（412 aa）	突变：K136A, E138A	SO4 SULFATE ION × 3 URE UREA × 1 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.7 M Li2SO4/100 mM HEPES, pH 7.5, vapor diffusion, hanging drop, temperature 293K	分辨率 1.59 Å R-free 0.181
4FGX Crystal structure of bace1 with novel inhibitor 提交 2012-06-05	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 4 PDB 声明：tetrameric	链 A 43–454（412 aa）	突变：K136A, E138A	SO4 SULFATE ION × 6 URE UREA × 2 PEG DI(HYDROXYETHYL)ETHER × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.7 M Li2SO4/100 mM HEPES, pH 7.5, vapor diffusion, hanging drop, temperature 293K	分辨率 1.59 Å R-free 0.181
4FM7 Crystal Structure of BACE with Compound 14g 提交 2012-06-15	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–453（396 aa）片段：UNP Residues 58-453	未记录	0UP 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol × 1 ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；298 K；30% PEG 200, 0.1 M sodium acetate, pH 5.2-5.4; protein buffer is NaBorate, pH 8.5, vapor diffusion, temperature 298K	分辨率 1.56 Å R-free 0.264
4FM8 Crystal Structure of BACE with Compound 12a 提交 2012-06-15	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–453（396 aa）片段：UNP Residues 58-453	未记录	0UQ (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide × 1 ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；298 K；30% PEG 200, 0.1 M sodium acetate, pH 5.2-5.4, protein buffer is NaBorate, pH 8.5, vapor diffusion, temperature 298K	分辨率 1.90 Å R-free 0.252
4FRI Crystal structure of BACE1 in complex with biarylspiro aminooxazoline 6 提交 2012-06-26	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：catalytic domain, UNP residues 43-453	突变：R(-5)K, R(-4)K	IOD IODIDE ION × 3 DWA (4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine × 1 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20% PEG 5000 monomethyl ether, 200 mM ammonium iodide, 180 mM sodium citrate (pH 6.6), VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.30 Å R-free 0.246
4FRJ Crystal structure of BACE1 in complex with aminooxazoline xanthene 9l 提交 2012-06-26	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：catalytic domain, UNP residues 43-453	突变：R(-5)K, R(-4)K	IOD IODIDE ION × 2 DWB (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine × 1 GOL GLYCEROL × 1 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20% PEG 5000 monomethyl ether, 200 mM ammonium iodide, 180 mM sodium citrate (pH 6.6), VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.95 Å R-free 0.219
4FRK Crystal structure of BACE1 in complex with aminooxazoline xanthene 11a 提交 2012-06-26	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：catalytic domain, UNP residues 43-453	突变：R(-5)K, R(-4)K	IOD IODIDE ION × 4 DWD (4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；20% PEG 5000 monomethyl ether, 200 mM ammonium iodide, 180 mM sodium citrate (pH 6.6), VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.10 Å R-free 0.223
4FRS Structure of BACE in complex with (S)-4-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium 提交 2012-06-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 53–447（395 aa）	未记录	0V6 (2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4(1H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20% PEG 3350, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.70 Å R-free 0.228
4FRS Structure of BACE in complex with (S)-4-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium 提交 2012-06-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 53–447（395 aa）	未记录	0V6 (2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4(1H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20% PEG 3350, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.70 Å R-free 0.228
4FS4 Structure of BACE Bound to (S)-4-(3'-methoxy-[1,1'-biphenyl]-3-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium 提交 2012-06-26	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 58–447（390 aa）链 B 58–447（390 aa）	未记录	H24 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one × 2 TLA L(+)-TARTARIC ACID × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.74 Å R-free 0.233
4FS4 Structure of BACE Bound to (S)-4-(3'-methoxy-[1,1'-biphenyl]-3-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium 提交 2012-06-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–447（390 aa）	未记录	H24 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one × 1 TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.74 Å R-free 0.233
4FS4 Structure of BACE Bound to (S)-4-(3'-methoxy-[1,1'-biphenyl]-3-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium 提交 2012-06-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 58–447（390 aa）	未记录	H24 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one × 1 TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.74 Å R-free 0.233
4FSE crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with N-(N-(4-amino-3,5- dichlorobenzyl)carbamimidoyl)-3-(4-methoxyphenyl)-5- methyl-4-isothiazolecarboxamide 提交 2012-06-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：UNP residues 14-454	未记录	0VA N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide × 1 IOD IODIDE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；35% PEG8K, 0.2 M ammonium sulfate, pH 6.2, vapor diffusion, hanging drop, temperature 298K	分辨率 2.65 Å R-free 0.267
4FSE crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with N-(N-(4-amino-3,5- dichlorobenzyl)carbamimidoyl)-3-(4-methoxyphenyl)-5- methyl-4-isothiazolecarboxamide 提交 2012-06-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）片段：UNP residues 14-454	未记录	0VA N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide × 1 IOD IODIDE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；35% PEG8K, 0.2 M ammonium sulfate, pH 6.2, vapor diffusion, hanging drop, temperature 298K	分辨率 2.65 Å R-free 0.267
4FSE crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with N-(N-(4-amino-3,5- dichlorobenzyl)carbamimidoyl)-3-(4-methoxyphenyl)-5- methyl-4-isothiazolecarboxamide 提交 2012-06-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 14–454（441 aa）片段：UNP residues 14-454	未记录	0VA N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide × 1 IOD IODIDE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；35% PEG8K, 0.2 M ammonium sulfate, pH 6.2, vapor diffusion, hanging drop, temperature 298K	分辨率 2.65 Å R-free 0.267
4FSE crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with N-(N-(4-amino-3,5- dichlorobenzyl)carbamimidoyl)-3-(4-methoxyphenyl)-5- methyl-4-isothiazolecarboxamide 提交 2012-06-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 E 14–454（441 aa）片段：UNP residues 14-454	未记录	0VA N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide × 1 IOD IODIDE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；35% PEG8K, 0.2 M ammonium sulfate, pH 6.2, vapor diffusion, hanging drop, temperature 298K	分辨率 2.65 Å R-free 0.267
4FSL Crystal structure of beta-site app-cleaving enzyme 1 (BACE-DB-MUT) complex with N-(N-(4- acetamido-3-chloro-5-methylbenzyl)carbamimidoyl)-3-(4- methoxyphenyl)-5-methyl-4-isothiazolecarboxamide 提交 2012-06-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	未记录	0VB N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide × 1 IOD IODIDE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；35% PEG8K, 0.2 M ammonium sulfate, pH 6.2, vapor diffusion, hanging drop, temperature 298K	分辨率 2.50 Å R-free 0.277
4FSL Crystal structure of beta-site app-cleaving enzyme 1 (BACE-DB-MUT) complex with N-(N-(4- acetamido-3-chloro-5-methylbenzyl)carbamimidoyl)-3-(4- methoxyphenyl)-5-methyl-4-isothiazolecarboxamide 提交 2012-06-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 43–453（411 aa）片段：UNP residues 43-453	未记录	0VB N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide × 1 IOD IODIDE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；35% PEG8K, 0.2 M ammonium sulfate, pH 6.2, vapor diffusion, hanging drop, temperature 298K	分辨率 2.50 Å R-free 0.277
4FSL Crystal structure of beta-site app-cleaving enzyme 1 (BACE-DB-MUT) complex with N-(N-(4- acetamido-3-chloro-5-methylbenzyl)carbamimidoyl)-3-(4- methoxyphenyl)-5-methyl-4-isothiazolecarboxamide 提交 2012-06-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 43–453（411 aa）片段：UNP residues 43-453	未记录	0VB N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide × 1 IOD IODIDE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；35% PEG8K, 0.2 M ammonium sulfate, pH 6.2, vapor diffusion, hanging drop, temperature 298K	分辨率 2.50 Å R-free 0.277
4FSL Crystal structure of beta-site app-cleaving enzyme 1 (BACE-DB-MUT) complex with N-(N-(4- acetamido-3-chloro-5-methylbenzyl)carbamimidoyl)-3-(4- methoxyphenyl)-5-methyl-4-isothiazolecarboxamide 提交 2012-06-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 E 43–453（411 aa）片段：UNP residues 43-453	未记录	0VB N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide × 1 IOD IODIDE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；35% PEG8K, 0.2 M ammonium sulfate, pH 6.2, vapor diffusion, hanging drop, temperature 298K	分辨率 2.50 Å R-free 0.277
4GID Structure of beta-secretase complexed with inhibitor 提交 2012-08-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 59–446（388 aa）片段：CATALYTIC DOMAIN	未记录	0GH N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1 LPD L-PROLINAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；12% PEG 8000, NA CACODYLATE BUFFER, 15MG/ML PROTEIN CONCENTRATION, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 2.00 Å R-free 0.252
4GID Structure of beta-secretase complexed with inhibitor 提交 2012-08-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 59–446（388 aa）片段：CATALYTIC DOMAIN	未记录	0GH N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1 LPD L-PROLINAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；12% PEG 8000, NA CACODYLATE BUFFER, 15MG/ML PROTEIN CONCENTRATION, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 2.00 Å R-free 0.252
4GID Structure of beta-secretase complexed with inhibitor 提交 2012-08-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 59–446（388 aa）片段：CATALYTIC DOMAIN	未记录	0GH N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1 LPD L-PROLINAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；12% PEG 8000, NA CACODYLATE BUFFER, 15MG/ML PROTEIN CONCENTRATION, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 2.00 Å R-free 0.252
4GID Structure of beta-secretase complexed with inhibitor 提交 2012-08-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 59–446（388 aa）片段：CATALYTIC DOMAIN	未记录	0GH N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1 LPD L-PROLINAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；12% PEG 8000, NA CACODYLATE BUFFER, 15MG/ML PROTEIN CONCENTRATION, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 2.00 Å R-free 0.252
4GMI BACE-1 in complex with HEA-type macrocyclic inhibitor, MV078571 提交 2012-08-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–446（390 aa）片段：unp residues 57-446	未记录	0XA (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione × 1 ACT ACETATE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；291 K；18% PEG 1000, 0.1 Na-Acetate, 5% Glycerol , pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 1.80 Å R-free 0.201
4H1E Structure of BACE-1 Bound to (7aR)-6-benzoyl-7a-(4-(3-cyanophenyl)thiophen-2-yl)-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-2(3H)-iminium 提交 2012-09-10	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP Residues 41-454	未记录	10J 3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes pH7, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.90 Å R-free 0.297
4H1E Structure of BACE-1 Bound to (7aR)-6-benzoyl-7a-(4-(3-cyanophenyl)thiophen-2-yl)-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-2(3H)-iminium 提交 2012-09-10	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP Residues 41-454	未记录	10J 3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes pH7, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.90 Å R-free 0.297
4H3F Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile 提交 2012-09-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP Residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 1 10O 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.70 Å R-free 0.230
4H3F Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile 提交 2012-09-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP Residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 2 10O 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.70 Å R-free 0.230
4H3G Structure of BACE Bound to 2-((7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-2-imino-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-6(2H)-yl)nicotinonitrile 提交 2012-09-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP Residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 1 10Q 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.85 Å R-free 0.228
4H3G Structure of BACE Bound to 2-((7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-2-imino-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-6(2H)-yl)nicotinonitrile 提交 2012-09-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP Residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 2 10Q 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.85 Å R-free 0.228
4H3I Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile 提交 2012-09-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP Residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 1 10V 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.96 Å R-free 0.254
4H3I Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile 提交 2012-09-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP Residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 2 10V 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.96 Å R-free 0.254
4H3J Structure of BACE Bound to 2-fluoro-5-(5-(2-imino-3-methyl-4-oxo-6-phenyloctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl)benzonitrile 提交 2012-09-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP Residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 1 10W 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.60 Å R-free 0.210
4H3J Structure of BACE Bound to 2-fluoro-5-(5-(2-imino-3-methyl-4-oxo-6-phenyloctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl)benzonitrile 提交 2012-09-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP Residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 2 10W 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.60 Å R-free 0.210
4HA5 Structure of BACE Bound to (S)-3-(5-(2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl)thiophen-3-yl)benzonitrile 提交 2012-09-25	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP Residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 1 13W 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.83 Å R-free 0.218
4HA5 Structure of BACE Bound to (S)-3-(5-(2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl)thiophen-3-yl)benzonitrile 提交 2012-09-25	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP Residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 2 13W 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.83 Å R-free 0.218
4HZT Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates 提交 2012-11-15	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	ZN ZINC ION × 3 0ZA 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.3；277 K；BACE was concentrated to 10mg/ml in 100 mM borate pH 8.5, 9% PEG 8000, 100mM Sodium Acetate and 10mM ZnCl2, VAPOR DIFFUSION, temperature 277K	分辨率 1.80 Å R-free 0.256
4HZT Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates 提交 2012-11-15	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	ZN ZINC ION × 6 0ZA 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.3；277 K；BACE was concentrated to 10mg/ml in 100 mM borate pH 8.5, 9% PEG 8000, 100mM Sodium Acetate and 10mM ZnCl2, VAPOR DIFFUSION, temperature 277K	分辨率 1.80 Å R-free 0.256
4I0D Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors 提交 2012-11-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	ZN ZINC ION × 3 1B7 N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；277 K；BACE-1 was concentrated to 10mg/ml in 100 mM borate pH 8.5, 9% PEG 8000, 100mM sodium acetate, 10mM ZnCl2., VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 1.91 Å R-free 0.266
4I0D Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors 提交 2012-11-16	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	ZN ZINC ION × 6 1B7 N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；277 K；BACE-1 was concentrated to 10mg/ml in 100 mM borate pH 8.5, 9% PEG 8000, 100mM sodium acetate, 10mM ZnCl2., VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 1.91 Å R-free 0.266
4I0E Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors 提交 2012-11-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	ZN ZINC ION × 3 1B8 3-[2-bromo-4-(1H-pyrazol-4-yl)thiophen-3-yl]-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；277 K；BACE was concentrated to 10mg/ml in 100 mM borate pH 8.5, 9% PEG 8000, 100mM sodium acetate and 10mM ZnCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 1.70 Å R-free 0.300
4I0E Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors 提交 2012-11-16	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	ZN ZINC ION × 6 1B8 3-[2-bromo-4-(1H-pyrazol-4-yl)thiophen-3-yl]-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；277 K；BACE was concentrated to 10mg/ml in 100 mM borate pH 8.5, 9% PEG 8000, 100mM sodium acetate and 10mM ZnCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 1.70 Å R-free 0.300
4I0F Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors 提交 2012-11-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	ZN ZINC ION × 3 1BF N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；277 K；BACE was concentrated to 10mg/ml in 100 mM borate pH 8.5, 9% PEG 8000, 100mM sodium acetate and 10mM ZnCl2 , VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 1.80 Å R-free 0.266
4I0F Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors 提交 2012-11-16	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	ZN ZINC ION × 6 1BF N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；277 K；BACE was concentrated to 10mg/ml in 100 mM borate pH 8.5, 9% PEG 8000, 100mM sodium acetate and 10mM ZnCl2 , VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 1.80 Å R-free 0.266
4I0G Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors 提交 2012-11-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	ZN ZINC ION × 3 1B9 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；277 K；BACE was concentrated to 10mg/ml in 100 mM borate pH 8.5, 9% PEG 8000, 100mM sodium acetate and 10mM ZnCl2 , VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 1.78 Å R-free 0.300
4I0G Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors 提交 2012-11-16	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	ZN ZINC ION × 6 1B9 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；277 K；BACE was concentrated to 10mg/ml in 100 mM borate pH 8.5, 9% PEG 8000, 100mM sodium acetate and 10mM ZnCl2 , VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 1.78 Å R-free 0.300
4I0H SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors. 提交 2012-11-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）	未记录	1BL (2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino}-2-hydroxy-5-oxopentanoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；291 K；Human BACE protein containing residues 57-453 and a C-terminal 6His-tag was concentrated to 6mg/ml in buffer 0.1M borate pH 8.5. Compound was added to give a final molar access of compound:protein of 8:1. Protein and compound were then incubated on ice for 1 hour. The drops were set up with a 1:1(v/v) ratio of protein to mother liquor in a total volume of 2 ul. Diffraction quality crystals of BACE in complex with compound was obtained by sitting-drop vapor diffusion method at 291K against a reservoir containing 0.1 M sodium acetate, 2% PEG8000, VAPOR DIFFUSION, SITTING DROP	分辨率 2.20 Å R-free 0.267
4I0H SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors. 提交 2012-11-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 57–453（397 aa）	未记录	1BL (2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino}-2-hydroxy-5-oxopentanoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；291 K；Human BACE protein containing residues 57-453 and a C-terminal 6His-tag was concentrated to 6mg/ml in buffer 0.1M borate pH 8.5. Compound was added to give a final molar access of compound:protein of 8:1. Protein and compound were then incubated on ice for 1 hour. The drops were set up with a 1:1(v/v) ratio of protein to mother liquor in a total volume of 2 ul. Diffraction quality crystals of BACE in complex with compound was obtained by sitting-drop vapor diffusion method at 291K against a reservoir containing 0.1 M sodium acetate, 2% PEG8000, VAPOR DIFFUSION, SITTING DROP	分辨率 2.20 Å R-free 0.267
4I0H SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors. 提交 2012-11-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 57–453（397 aa）	未记录	1BL (2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino}-2-hydroxy-5-oxopentanoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；291 K；Human BACE protein containing residues 57-453 and a C-terminal 6His-tag was concentrated to 6mg/ml in buffer 0.1M borate pH 8.5. Compound was added to give a final molar access of compound:protein of 8:1. Protein and compound were then incubated on ice for 1 hour. The drops were set up with a 1:1(v/v) ratio of protein to mother liquor in a total volume of 2 ul. Diffraction quality crystals of BACE in complex with compound was obtained by sitting-drop vapor diffusion method at 291K against a reservoir containing 0.1 M sodium acetate, 2% PEG8000, VAPOR DIFFUSION, SITTING DROP	分辨率 2.20 Å R-free 0.267
4I0I SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors 提交 2012-11-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	957 N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；291 K；Human BACE protein was concentrated to 6mg/ml in buffer 0.1M borate pH 8.5. Compound was added to give a final molar access of compound:protein of 8:1. Protein and compound were then incubated on ice for 1 hour. The drops were set up with a 1:1(v/v) ratio of protein to mother liquor in a total volume of 2 ul. Diffraction quality crystals of BACE in complex with compound 19 was obtained by sitting-drop vapor diffusion method at 291K against a reservoir containing 0.1 M sodium acetate pH 5.3, 2% PEG8000, VAPOR DIFFUSION, SITTING DROP	分辨率 2.20 Å R-free 0.279
4I0I SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors 提交 2012-11-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 57–453（397 aa）片段：unp residues 57-453	未记录	957 N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；291 K；Human BACE protein was concentrated to 6mg/ml in buffer 0.1M borate pH 8.5. Compound was added to give a final molar access of compound:protein of 8:1. Protein and compound were then incubated on ice for 1 hour. The drops were set up with a 1:1(v/v) ratio of protein to mother liquor in a total volume of 2 ul. Diffraction quality crystals of BACE in complex with compound 19 was obtained by sitting-drop vapor diffusion method at 291K against a reservoir containing 0.1 M sodium acetate pH 5.3, 2% PEG8000, VAPOR DIFFUSION, SITTING DROP	分辨率 2.20 Å R-free 0.279
4I0I SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors 提交 2012-11-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 57–453（397 aa）片段：unp residues 57-453	未记录	957 N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；291 K；Human BACE protein was concentrated to 6mg/ml in buffer 0.1M borate pH 8.5. Compound was added to give a final molar access of compound:protein of 8:1. Protein and compound were then incubated on ice for 1 hour. The drops were set up with a 1:1(v/v) ratio of protein to mother liquor in a total volume of 2 ul. Diffraction quality crystals of BACE in complex with compound 19 was obtained by sitting-drop vapor diffusion method at 291K against a reservoir containing 0.1 M sodium acetate pH 5.3, 2% PEG8000, VAPOR DIFFUSION, SITTING DROP	分辨率 2.20 Å R-free 0.279
4I0J SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors 提交 2012-11-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	ZN ZINC ION × 4 842 N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；277 K；BACE was concentrated to 10mg/ml in 100 mM borate pH 8.5. Apo crystals were grown at 277K in 1 uL with a 1:1(v/v) ratio of protein to reservoir, a solution of 9% PEG 8000, 100mM sodium acetate and 10mM ZnCl2 , VAPOR DIFFUSION, SITTING DROP	分辨率 1.99 Å R-free 0.295
4I0J SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors 提交 2012-11-16	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	ZN ZINC ION × 8 842 N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；277 K；BACE was concentrated to 10mg/ml in 100 mM borate pH 8.5. Apo crystals were grown at 277K in 1 uL with a 1:1(v/v) ratio of protein to reservoir, a solution of 9% PEG 8000, 100mM sodium acetate and 10mM ZnCl2 , VAPOR DIFFUSION, SITTING DROP	分辨率 1.99 Å R-free 0.295
4I0Z Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates 提交 2012-11-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	1BB 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile × 1 ZN ZINC ION × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；277 K；9% PEG 8000, 100mM sodium acetate, 10mM ZnCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 5.3	分辨率 1.80 Å R-free 0.248
4I0Z Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates 提交 2012-11-19	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	1BB 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile × 2 ZN ZINC ION × 8	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；277 K；9% PEG 8000, 100mM sodium acetate, 10mM ZnCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 5.3	分辨率 1.80 Å R-free 0.248
4I10 Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates 提交 2012-11-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	ZN ZINC ION × 3 1BS 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；277 K；9% PEG 8000, 100mM sodium acetate, 10mM ZnCl2 , pH 5.3, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.07 Å R-free 0.228
4I10 Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates 提交 2012-11-19	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	ZN ZINC ION × 6 1BS 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；277 K；9% PEG 8000, 100mM sodium acetate, 10mM ZnCl2 , pH 5.3, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.07 Å R-free 0.228
4I11 Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. 提交 2012-11-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：Beta-secretase 1: unp residues 57-453	未记录	ZN ZINC ION × 3 1CH N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine × 1	X-RAY DIFFRACTION X-ray结晶条件 EVAPORATION；pH 5.3；277 K；9% PEG 8000, 100mM sodium acetate and 10mM ZnCl2, pH 5.3, EVAPORATION, temperature 277K	分辨率 1.89 Å R-free 0.278
4I11 Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. 提交 2012-11-19	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 57–453（397 aa）片段：Beta-secretase 1: unp residues 57-453	未记录	ZN ZINC ION × 6 1CH N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine × 2	X-RAY DIFFRACTION X-ray结晶条件 EVAPORATION；pH 5.3；277 K；9% PEG 8000, 100mM sodium acetate and 10mM ZnCl2, pH 5.3, EVAPORATION, temperature 277K	分辨率 1.89 Å R-free 0.278
4I12 Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors 提交 2012-11-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	1BC 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one × 1 ZN ZINC ION × 3 NA SODIUM ION × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.3；277 K；9% PEG 8000, 100mM sodium acetate , 10mM ZnCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 5.3	分辨率 1.78 Å R-free 0.283
4I12 Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors 提交 2012-11-19	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	1BC 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one × 2 ZN ZINC ION × 6 NA SODIUM ION × 4	X-RAY DIFFRACTION X-ray结晶条件 pH 5.3；277 K；9% PEG 8000, 100mM sodium acetate , 10mM ZnCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 5.3	分辨率 1.78 Å R-free 0.283
4I1C Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors 提交 2012-11-20	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	ZN ZINC ION × 3 1BE N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；277 K；9% PEG 8000, 100mM sodium acetate , 10mM ZnCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 5.3	分辨率 2.00 Å R-free 0.262
4I1C Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors 提交 2012-11-20	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	ZN ZINC ION × 6 1BE N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；277 K；9% PEG 8000, 100mM sodium acetate , 10mM ZnCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 5.3	分辨率 2.00 Å R-free 0.262
4IVS Crystal structure of BACE1 with its inhibitor 提交 2013-01-23	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：UNP residues 43-454	突变：K75A, E77A	VSI N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.6M Li2SO4, 100mM HEPES, 25% PEG3350, pH 7.5, vapor diffusion, hanging drop, temperature 293K	分辨率 2.64 Å R-free 0.227
4IVT Crystal structure of BACE1 with its inhibitor 提交 2013-01-23	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：UNP residues 43-454	突变：K75A, E77A	VTI N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.6M Li2SO4, 100mM HEPES, 25% PEG3350, pH 7.5, vapor diffusion, hanging drop, temperature 293K	分辨率 1.60 Å R-free 0.191
4J0P CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 提交 2013-01-31	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）	突变：K307A	NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 1H8 N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 1.97 Å R-free 0.231
4J0T CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 提交 2013-01-31	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）	突变：K307A	NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 6T9 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 2.05 Å R-free 0.210
4J0V CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 提交 2013-01-31	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）	突变：K307A	NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 1H7 N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 1.94 Å R-free 0.207
4J0Y CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 提交 2013-01-31	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）	突变：K307A	NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 1H6 N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 1.77 Å R-free 0.200
4J0Z CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,5R)-2-amino-5-fluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 提交 2013-01-31	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）	突变：K307A	NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 1H5 N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 2.13 Å R-free 0.223
4J17 CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-difluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 提交 2013-02-01	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）	突变：K307A	NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 1HQ N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 1.81 Å R-free 0.208
4J1C CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-5,5-difluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 提交 2013-02-01	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）	突变：K307A	NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 1HO N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 2.01 Å R-free 0.217
4J1E CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-fluoromethyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 提交 2013-02-01	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）	突变：K307A	NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 1HM N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 1.78 Å R-free 0.189
4J1F CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 提交 2013-02-01	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）	突变：K307A	NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 1HL N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 2.25 Å R-free 0.249
4J1H CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6R)-2-amino-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 提交 2013-02-01	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）	突变：K307A	NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 1HJ N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 2.20 Å R-free 0.236
4J1I CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 提交 2013-02-01	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）	突变：K307A	NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 1HH N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 2.05 Å R-free 0.226
4J1K CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 提交 2013-02-01	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）	突变：K307A	NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 1HG N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 2.18 Å R-free 0.227
4JOO Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors 提交 2013-03-18	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：Bace1 57-453	未记录	NI NICKEL (II) ION × 2 1M4 (4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；16% PEG3K, 0.1M NaAcetate, 5% DMSO , pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.80 Å R-free 0.218
4JOO Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors 提交 2013-03-18	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 57–453（397 aa）片段：Bace1 57-453	未记录	NI NICKEL (II) ION × 4 1M4 (4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；16% PEG3K, 0.1M NaAcetate, 5% DMSO , pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.80 Å R-free 0.218
4JP9 Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors 提交 2013-03-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：Bace1 57-453	未记录	NI NICKEL (II) ION × 2 1M5 (4R)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；16% PEG3K, 0.1M NaAcetate, 5% DMSO , pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.80 Å R-free 0.221
4JP9 Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors 提交 2013-03-19	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 57–453（397 aa）片段：Bace1 57-453	未记录	NI NICKEL (II) ION × 4 1M5 (4R)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；16% PEG3K, 0.1M NaAcetate, 5% DMSO , pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.80 Å R-free 0.221
4JPC Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors 提交 2013-03-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：Bace1 57-453	未记录	NI NICKEL (II) ION × 1 1M6 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；16% PEG3K, 0.1M Na Acetate, 5% DMSO , pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.80 Å R-free 0.210
4JPE Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors 提交 2013-03-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：Bace1 57-453	未记录	NI NICKEL (II) ION × 1 1M7 (4R)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4'-dihydro-2'H-spiro[imidazole-4,1'-naphthalen]-5(1H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；16% PEG3K, 0.1M NaAcetate, 5% DMSO , pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.80 Å R-free 0.221
4K8S Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity 提交 2013-04-18	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 59–446（388 aa）片段：UNP residues 59-446	未记录	1QT (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；Well buffer is equal volume 1.7 M NaH2PO4 and 0.9M K2HPO4., pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K	分辨率 2.39 Å R-free 0.260
4K8S Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity 提交 2013-04-18	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 59–446（388 aa）片段：UNP residues 59-446	未记录	1QT (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；Well buffer is equal volume 1.7 M NaH2PO4 and 0.9M K2HPO4., pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K	分辨率 2.39 Å R-free 0.260
4K8S Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity 提交 2013-04-18	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 59–446（388 aa）片段：UNP residues 59-446	未记录	1QT (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；Well buffer is equal volume 1.7 M NaH2PO4 and 0.9M K2HPO4., pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K	分辨率 2.39 Å R-free 0.260
4K9H Bace-1 inhibitor complex 提交 2013-04-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 59–446（388 aa）片段：UNP residues 59-446	未记录	1QU 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.8；291 K；Vapor diffusion - 1 ul protein at 15mg/ml added to 1 ul well buffer, 1.7M NaH2PO4 and 0.91 M K2HPO4., pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.29 Å R-free 0.248
4K9H Bace-1 inhibitor complex 提交 2013-04-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 59–446（388 aa）片段：UNP residues 59-446	未记录	1QU 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.8；291 K；Vapor diffusion - 1 ul protein at 15mg/ml added to 1 ul well buffer, 1.7M NaH2PO4 and 0.91 M K2HPO4., pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.29 Å R-free 0.248
4K9H Bace-1 inhibitor complex 提交 2013-04-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 59–446（388 aa）片段：UNP residues 59-446	未记录	1QU 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.8；291 K；Vapor diffusion - 1 ul protein at 15mg/ml added to 1 ul well buffer, 1.7M NaH2PO4 and 0.91 M K2HPO4., pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.29 Å R-free 0.248
4KE0 Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13 提交 2013-04-25	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-454	突变：R56K, R57K	1R8 (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；18% PEG 8000, 0.3 M lithium sulfate, 0.1 M sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.30 Å R-free 0.208
4KE0 Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13 提交 2013-04-25	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 43–453（411 aa）片段：UNP residues 43-454	突变：R56K, R57K	1R8 (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；18% PEG 8000, 0.3 M lithium sulfate, 0.1 M sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.30 Å R-free 0.208
4KE0 Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13 提交 2013-04-25	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 43–453（411 aa）片段：UNP residues 43-454	突变：R56K, R57K	1R8 (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；18% PEG 8000, 0.3 M lithium sulfate, 0.1 M sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.30 Å R-free 0.208
4KE1 Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 19 提交 2013-04-25	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	突变：R56K, R57K	IOD IODIDE ION × 3 1R6 (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；298 K；21% PEG 5000 MME, 0.2 M sodium citrate, 0.2 M ammonium iodide, pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.91 Å R-free 0.246
4L7G Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE1) 提交 2013-06-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：UNP residues 57-453	未记录	1W0 (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine × 1 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.9；292 K；12% PEG 3350 and 0.1M NaOAc, pH 4.9, VAPOR DIFFUSION, SITTING DROP, temperature 292K	分辨率 1.38 Å R-free 0.192
4L7H Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) 提交 2013-06-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：UNP residues 57-453	未记录	1W1 2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile × 1 ACT ACETATE ION × 1 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.9；292 K；12% PEG 3350 and 0.1M NaOAc, pH 4.9, VAPOR DIFFUSION, SITTING DROP, temperature 292K	分辨率 1.85 Å R-free 0.227
4L7J Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) 提交 2013-06-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：UNP residues 57-453	未记录	1W2 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile × 1 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.9；292 K；12% PEG 3350 and 0.1M NaOAc, pH 4.9, VAPOR DIFFUSION, SITTING DROP, temperature 292K	分辨率 1.65 Å R-free 0.209
4LC7 Aminooxazoline inhibitor of BACE-1 提交 2013-06-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：UNP residues 57-453	未记录	NI NICKEL (II) ION × 1 1WP (3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；279 K；16% PEG3K, 0.1M NaAcetate pH 4.5, 5% DMSO, VAPOR DIFFUSION, HANGING DROP, temperature 279K	分辨率 1.70 Å R-free 0.237
4LXA Crystal Structure of Human Beta Secretase in Complex with Compound 11a 提交 2013-07-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：Catalytic domain, UNP residues 48-447	未记录	1YS (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；292 K；1.0M ammonium phosphate, 0.1M sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 1.95 Å R-free 0.222
4LXA Crystal Structure of Human Beta Secretase in Complex with Compound 11a 提交 2013-07-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）片段：Catalytic domain, UNP residues 48-447	未记录	1YS (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；292 K；1.0M ammonium phosphate, 0.1M sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 1.95 Å R-free 0.222
4LXA Crystal Structure of Human Beta Secretase in Complex with Compound 11a 提交 2013-07-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）片段：Catalytic domain, UNP residues 48-447	未记录	1YS (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide × 1 PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；292 K；1.0M ammonium phosphate, 0.1M sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 1.95 Å R-free 0.222
4LXK Crystal Structure of Human Beta Secretase in Complex with compound 11d 提交 2013-07-30	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：Catalytic domain, UNP residues 48-447	未记录	1YT (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M ammonium sulfate in water, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.05 Å R-free 0.224
4LXK Crystal Structure of Human Beta Secretase in Complex with compound 11d 提交 2013-07-30	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）片段：Catalytic domain, UNP residues 48-447	未记录	1YT (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M ammonium sulfate in water, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.05 Å R-free 0.224
4LXK Crystal Structure of Human Beta Secretase in Complex with compound 11d 提交 2013-07-30	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）片段：Catalytic domain, UNP residues 48-447	未记录	1YT (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M ammonium sulfate in water, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.05 Å R-free 0.224
4LXM Crystal Structure of Human Beta Secretase in Complex with compound 12a 提交 2013-07-30	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）片段：Catalytic domain, UNP residues 48-447	未记录	1YU (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M ammonium sulfate in water, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.30 Å R-free 0.218
4LXM Crystal Structure of Human Beta Secretase in Complex with compound 12a 提交 2013-07-30	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）片段：Catalytic domain, UNP residues 48-447	未记录	1YU (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M ammonium sulfate in water, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.30 Å R-free 0.218
4LXM Crystal Structure of Human Beta Secretase in Complex with compound 12a 提交 2013-07-30	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）片段：Catalytic domain, UNP residues 48-447	未记录	1YU (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；1.0M ammonium sulfate in water, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.30 Å R-free 0.218
4N00 Discovery of 7-THP chromans: BACE1 inhibitors that reduce A-beta in the CNS 提交 2013-09-30	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：Bace1 57-453	未记录	NI NICKEL (II) ION × 1 2EX (4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；16% PEG3K, 0.1M NaAcetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.80 Å R-free 0.235
4PZW Synthesis, Characterization and PK/PD Studies of a Series of Spirocyclic Pyranochromene BACE1 Inhibitors 提交 2014-03-31	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	NI NICKEL (II) ION × 1 2X4 (4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；300 K；16% PEG3K, 0.1M NaAcetate, 5% DMSO, VAPOR DIFFUSION, HANGING DROP, temperature 300K, pH 4.5	分辨率 1.80 Å R-free 0.231
4PZX Synthesis, Characterization and PK/PD Studies of a Series of Spirocyclic Pyranochromene BACE1 Inhibitors 提交 2014-03-31	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）	未记录	NI NICKEL (II) ION × 1 2X5 (4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；300 K；16% PEG3K, 0.1M NaAcetate pH 4.5, 5% DMSO , VAPOR DIFFUSION, HANGING DROP, temperature 300K	分辨率 1.80 Å R-free 0.233
4R5N 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors 提交 2014-08-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	NI NICKEL (II) ION × 1 3J9 (4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；290 K；16% PEG3K, 0.1M NaAcetate, 5% DMSO, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K	分辨率 1.80 Å R-free 0.230
4R8Y BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium 提交 2014-09-03	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP residues 41-454	未记录	3KO (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.90 Å R-free 0.205
4R8Y BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium 提交 2014-09-03	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP residues 41-454	未记录	3KO (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one × 1 TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.90 Å R-free 0.205
4R91 BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(cyclopentylamino)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium 提交 2014-09-03	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 1 3KT (2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20% PEG3350, 200mM K/Na tartrate, 100mM Hepes, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.58 Å R-free 0.213
4R91 BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(cyclopentylamino)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium 提交 2014-09-03	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 1 3KT (2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20% PEG3350, 200mM K/Na tartrate, 100mM Hepes, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.58 Å R-free 0.213
4R92 BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(isonicotinamido)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium 提交 2014-09-03	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP residues 41-454	未记录	3KU N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20% PEG 3350, 200mM K/Na tatrate, 100mM Hepes, pH 7.0, vapor diffusion, hanging drop, temperature 277K	分辨率 1.71 Å R-free 0.217
4R92 BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(isonicotinamido)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium 提交 2014-09-03	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP residues 41-454	未记录	3KU N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide × 1 TLA L(+)-TARTARIC ACID × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20% PEG 3350, 200mM K/Na tatrate, 100mM Hepes, pH 7.0, vapor diffusion, hanging drop, temperature 277K	分辨率 1.71 Å R-free 0.217
4R93 BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4-(((1S,3R)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium 提交 2014-09-03	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 2 779 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20% PEG 3350, 200mM K/Na tatrate, 100mM Hepes, pH 7.0, vapor diffusion, hanging drop, temperature 277K	分辨率 1.71 Å R-free 0.207
4R93 BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4-(((1S,3R)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium 提交 2014-09-03	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 1 779 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20% PEG 3350, 200mM K/Na tatrate, 100mM Hepes, pH 7.0, vapor diffusion, hanging drop, temperature 277K	分辨率 1.71 Å R-free 0.207
4R95 BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino)quinolin-1-ium 提交 2014-09-03	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 2 3KW (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20% PEG 3350, 200mM K/Na tatrate, 100mM Hepes, pH 7.0, vapor diffusion, hanging drop, temperature 277K	分辨率 1.99 Å R-free 0.216
4R95 BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino)quinolin-1-ium 提交 2014-09-03	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 1 3KW (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20% PEG 3350, 200mM K/Na tatrate, 100mM Hepes, pH 7.0, vapor diffusion, hanging drop, temperature 277K	分辨率 1.99 Å R-free 0.216
4RCD Crystal structure of BACE1 in complex with a 2-aminooxazoline 4-azaxanthene inhibitor 提交 2014-09-15	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：catalytic domain (UNP residues 43-453)	突变：R(-5)K, R(-4)K	3LL (5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-2'-amine × 1 IOD IODIDE ION × 3 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.6；298 K；21% polyethylene glycol 5000 monomethyl ether, 180 mM sodium citrate, pH 6.6, 200 mM ammonium iodide, VAPOR DIFFUSION, temperature 298K	分辨率 1.90 Å R-free 0.251
4RCE Crystal structure of BACE1 in complex with aminooxazoline xanthene inhibitor 2 提交 2014-09-15	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：catalytic domain (UNP residues 43-453)	突变：R(-5)K, R(-4)K	3LN (4S)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine × 1 IOD IODIDE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.6；298 K；20% polyethylene glycol 5000 monomethyl ether, 200 mM ammonium iodide, 180 mM sodium citrate, pH 6.6, VAPOR DIFFUSION, temperature 298K	分辨率 2.40 Å R-free 0.248
4RCF Crystal structure of BACE1 in complex with 2-aminooxazoline 4-fluoroxanthene inhibitor 49 提交 2014-09-15	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：catalytic domain (UNP residues 43-453)	突变：R(-5)K, R(-4)K	IOD IODIDE ION × 3 3LO (4S)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-7'-(2-fluoropyridin-3-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.6；298 K；21% polyethylene glycol 5000 monomethyl ether, 200 mM ammonium iodide, 180 mM sodium citrate, pH 6.6, VAPOR DIFFUSION, temperature 298K	分辨率 1.78 Å R-free 0.229
4RRN 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors 提交 2014-11-06	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	NI NICKEL (II) ION × 1 3UW (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；279 K；16% PEG3K, 0.1M NaAcetate pH 4.5, 5% DMSO, VAPOR DIFFUSION, HANGING DROP, temperature 279K	分辨率 1.80 Å R-free 0.218
4RRO 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors 提交 2014-11-06	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	NI NICKEL (II) ION × 1 3UX (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；279 K；16% PEG3K, 0.1M NaAcetate pH 4.5, 5% DMSO, VAPOR DIFFUSION, HANGING DROP, temperature 279K	分辨率 1.80 Å R-free 0.213
4RRS 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors 提交 2014-11-06	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–453（397 aa）片段：unp residues 57-453	未记录	NI NICKEL (II) ION × 1 3UY (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；279 K；16% PEG3K, 0.1M NaAcetate pH 4.5, 5% DMSO, VAPOR DIFFUSION, HANGING DROP, temperature 279K	分辨率 1.80 Å R-free 0.237
4TRW Structure of BACE1 complex with a syn-HEA-type inhibitor 提交 2014-06-18	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 58–447（390 aa）片段：UNP residues 58-447	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；100mM Sodium citrate, 200mM Ammonium sulfate, 14%(v/v) PEG 10000	分辨率 2.85 Å R-free 0.238
4TRW Structure of BACE1 complex with a syn-HEA-type inhibitor 提交 2014-06-18	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 58–447（390 aa）片段：UNP residues 58-447	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；100mM Sodium citrate, 200mM Ammonium sulfate, 14%(v/v) PEG 10000	分辨率 2.85 Å R-free 0.238
4TRW Structure of BACE1 complex with a syn-HEA-type inhibitor 提交 2014-06-18	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 C 58–447（390 aa）片段：UNP residues 58-447	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；100mM Sodium citrate, 200mM Ammonium sulfate, 14%(v/v) PEG 10000	分辨率 2.85 Å R-free 0.238
4TRY Structure of BACE1 complex with a HEA-type inhibitor 提交 2014-06-18	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 60–447（388 aa）片段：beta-site amyloid precursor protein-converting enzyme	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；100mM Sodium citrate pH5.0, 200mM Ammonium sulfate, 22% v/v PEG 10000	分辨率 2.75 Å R-free 0.252
4TRY Structure of BACE1 complex with a HEA-type inhibitor 提交 2014-06-18	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 60–447（388 aa）片段：beta-site amyloid precursor protein-converting enzyme	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；100mM Sodium citrate pH5.0, 200mM Ammonium sulfate, 22% v/v PEG 10000	分辨率 2.75 Å R-free 0.252
4TRY Structure of BACE1 complex with a HEA-type inhibitor 提交 2014-06-18	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 C 60–447（388 aa）片段：beta-site amyloid precursor protein-converting enzyme	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；100mM Sodium citrate pH5.0, 200mM Ammonium sulfate, 22% v/v PEG 10000	分辨率 2.75 Å R-free 0.252
4TRZ Structure of BACE1 complex with 2-thiophenyl HEA-type inhibitor 提交 2014-06-18	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 60–447（388 aa）片段：UNP residues 60-447	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；100mM Sodium citrate, 200mM Ammonium sulfate, 23%(v/v) PEG 10000	分辨率 3.25 Å R-free 0.295
4TRZ Structure of BACE1 complex with 2-thiophenyl HEA-type inhibitor 提交 2014-06-18	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 60–447（388 aa）片段：UNP residues 60-447	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；100mM Sodium citrate, 200mM Ammonium sulfate, 23%(v/v) PEG 10000	分辨率 3.25 Å R-free 0.295
4TRZ Structure of BACE1 complex with 2-thiophenyl HEA-type inhibitor 提交 2014-06-18	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 C 60–447（388 aa）片段：UNP residues 60-447	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；100mM Sodium citrate, 200mM Ammonium sulfate, 23%(v/v) PEG 10000	分辨率 3.25 Å R-free 0.295
4WTU Crystal structure of BACE1 in complex with 2-aminooxazoline 3-aza-4-fluoro-xanthene inhibitor 22 提交 2014-10-30	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	突变：R56K, R57K	IOD IODIDE ION × 4 GOL GLYCEROL × 2 3UT (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；298 K；21% PEG 5000 MME, 190 mM sodium citrate, 200 mM ammonium iodide	分辨率 1.85 Å R-free 0.196
4WY1 Crystal structure of human BACE-1 bound to Compound 24B 提交 2014-11-14	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–453（396 aa）片段：protease (UNP Residues 58-453)	未记录	3VO (4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；298 K；30% PEG 200;0.1 M sodium acetate, pH 5.2-5.4; protein buffer is NaBorate, pH 8.5	分辨率 1.98 Å R-free 0.220
4WY6 Crystal structure of human BACE-1 bound to Compound 36 提交 2014-11-15	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：protease (UNP Residues 46-454)	未记录	3VP (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine × 1 IOD IODIDE ION × 5 DMS DIMETHYL SULFOXIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.9；298 K；20% PEG5000MME 200 mM NaI, 200 mM NaCitrate, PH 6.9, BACE (8.3 mg/ml in 20 mM Tris, 250 mM NaCl, pH 7.5)	分辨率 2.10 Å R-free 0.201
4X2L Crystal structure of human BACE-1 bound to Compound 6 提交 2014-11-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：protease	未记录	3WP (4S)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine × 1 IOD IODIDE ION × 2 NA SODIUM ION × 2 GOL GLYCEROL × 3 DMS DIMETHYL SULFOXIDE × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.9；298 K；20% PEG5000MME, 200 mM NaI, 200 mM NaCitrate, PH 6.9, BACE (8.3 mg/ml in 20 mM Tris, 250 mM NaCl, pH 7.5)	分辨率 2.55 Å R-free 0.238
4X7I Crystal Structure of BACE with amino thiazine inhibitor LY2886721 提交 2014-12-09	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：UNP residues 14-454	未记录	3YS N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；PEG8000, sodium cacodylate, ammonium sulfate, pH 7.4	分辨率 1.77 Å R-free 0.208
4X7I Crystal Structure of BACE with amino thiazine inhibitor LY2886721 提交 2014-12-09	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）片段：UNP residues 14-454	未记录	3YS N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；PEG8000, sodium cacodylate, ammonium sulfate, pH 7.4	分辨率 1.77 Å R-free 0.208
4XKX Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28 提交 2015-01-12	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	突变：R56K, R57K	IOD IODIDE ION × 4 43K (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；298 K；20% polyethylene glycol 5000 MME, 200 mM ammonium iodide, 170 mM sodium citrate, pH 6.6, 3% dimethylsulfoxide, apo crystals soaked with 1 mM inhibitor for 4 h	分辨率 1.80 Å R-free 0.228
4XXS Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine 提交 2015-01-30	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：unp residues 46-454	未记录	SI5 (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine × 1 IOD IODIDE ION × 2 GOL GLYCEROL × 2 DMS DIMETHYL SULFOXIDE × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；291 K；BACE1 lacking the pro-segment was concentrated to ~14 mg/mL in 20 mM Tris pH 7.4 and 250 mM NaCl. Crystallization was carried out by the vapor diffusion method against 200 mM sodium citrate tribasic dihydrate, 22% PEG 5K monomethyl ether and 200 mM ammonium iodide.	分辨率 1.86 Å R-free 0.208
4YBI Crystal structure of BACE with amino thiazine inhibitor LY2811376 提交 2015-02-18	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：UNP residues 14-454	未记录	4B2 (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；277 K；PEG8000, sodium cacodylate, ammonium sulfate	分辨率 1.84 Å R-free 0.223
4YBI Crystal structure of BACE with amino thiazine inhibitor LY2811376 提交 2015-02-18	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）片段：UNP residues 14-454	未记录	4B2 (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；277 K；PEG8000, sodium cacodylate, ammonium sulfate	分辨率 1.84 Å R-free 0.223
4ZPE BACE1 in complex with 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3-isopropoxybenzyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one 提交 2015-05-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）	未记录	4QA 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER PH 7.50	分辨率 1.70 Å R-free 0.204
4ZPF BACE1 in complex with 8-(3-((1-aminopropan-2-yl)oxy)benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one 提交 2015-05-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）	未记录	4QD 8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER,	分辨率 1.80 Å R-free 0.201
4ZPG BACE1 in complex with 8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one 提交 2015-05-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–446（404 aa）	未记录	4QF (5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER,	分辨率 2.00 Å R-free 0.188
4ZSM BACE crystal structure with bicyclic aminothiazine fragment 提交 2015-05-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：UNP residues 14-454	未记录	4RW (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；277 K；PEG8000, SODIUM CACODYLATE, AMMONIUM SULFATE	分辨率 1.96 Å R-free 0.258
4ZSM BACE crystal structure with bicyclic aminothiazine fragment 提交 2015-05-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）片段：UNP residues 14-454	未记录	4RW (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；277 K；PEG8000, SODIUM CACODYLATE, AMMONIUM SULFATE	分辨率 1.96 Å R-free 0.258
4ZSP BACE crystal structure with bicyclic aminothiazine inhibitor 提交 2015-05-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：UNP residues 14-454	未记录	4RZ N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chlorobenzamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；277 K；PEG8000, sodium cacodylate, ammonium sulfate	分辨率 1.91 Å R-free 0.243
4ZSP BACE crystal structure with bicyclic aminothiazine inhibitor 提交 2015-05-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）片段：UNP residues 14-454	未记录	4RZ N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chlorobenzamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；277 K；PEG8000, sodium cacodylate, ammonium sulfate	分辨率 1.91 Å R-free 0.243
4ZSQ BACE crystal structure with tricyclic aminothiazine inhibitor 提交 2015-05-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：UNP residues 14-454	未记录	4RX N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；PEG8000, sodium cacodylate, ammonium sulfate	分辨率 2.30 Å R-free 0.258
4ZSQ BACE crystal structure with tricyclic aminothiazine inhibitor 提交 2015-05-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）片段：UNP residues 14-454	未记录	4RX N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；PEG8000, sodium cacodylate, ammonium sulfate	分辨率 2.30 Å R-free 0.258
4ZSR BACE crystal structure with tricyclic aminothiazine inhibitor 提交 2015-05-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：UNP residues 14-454	未记录	4RY N-[(4aS,6S,8aR)-2-amino-5,6,7,8-tetrahydro-4a,8a-(methanooxymethano)-3,1-benzothiazin-6(4H)-yl]-3-chlorobenzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；277 K；PEG8000, sodium cacodylate, ammonium sulfate	分辨率 1.65 Å R-free 0.203
4ZSR BACE crystal structure with tricyclic aminothiazine inhibitor 提交 2015-05-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）片段：UNP residues 14-454	未记录	4RY N-[(4aS,6S,8aR)-2-amino-5,6,7,8-tetrahydro-4a,8a-(methanooxymethano)-3,1-benzothiazin-6(4H)-yl]-3-chlorobenzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；277 K；PEG8000, sodium cacodylate, ammonium sulfate	分辨率 1.65 Å R-free 0.203
5CLM 1,4-Oxazine BACE1 inhibitors 提交 2015-07-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–446（401 aa）片段：PROTEASE, UNP residues 46-446	突变：R11T, R12T	52K N-{3-[(3R)-5-amino-3-methyl-3,6-dihydro-2H-1,4-oxazin-3-yl]phenyl}-5-chloropyridine-2-carboxamide × 1 IOD IODIDE ION × 3 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；12% (m/v) PEG4000, 100mM MES/NaOH pH 5.5	分辨率 2.61 Å R-free 0.250
5DQC Co-crystal of BACE1 with compound 0211 提交 2015-09-14	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–447（390 aa）	未记录	5E7 N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；PEG400 Na citrate MgSO4	分辨率 2.47 Å R-free 0.235
5DQC Co-crystal of BACE1 with compound 0211 提交 2015-09-14	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 58–447（390 aa）	未记录	5E7 N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；PEG400 Na citrate MgSO4	分辨率 2.47 Å R-free 0.235
5DQC Co-crystal of BACE1 with compound 0211 提交 2015-09-14	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 58–447（390 aa）	未记录	5E7 N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；PEG400 Na citrate MgSO4	分辨率 2.47 Å R-free 0.235
5ENK Compound 18 提交 2015-11-09	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：UNP residues 14-454	未记录	GOL GLYCEROL × 1 IOD IODIDE ION × 1 5QV (4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；295 K；10% PEG MME 5K, 9% PEG 8K, 0.2 M NH4I, 0.2 M Na-citrate pH 6.4	分辨率 2.11 Å R-free 0.254
5ENM Compound 10 提交 2015-11-09	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：UNP residues 14-454	未记录	GOL GLYCEROL × 1 IOD IODIDE ION × 1 5QU (2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；295 K；10% PEG MME 5K, 9% PEG 8K, 0.2 M NH4I, 0.2 M Na-citrate pH 6.4	分辨率 1.98 Å R-free 0.284
5EZX CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH {(1R,2R)-2-[(R)-2-Amino-4-(4-difluoromethoxy-phenyl)-4,5-dihydro-oxazol-4-yl]-cyclopropyl}-(5-chloro-pyridin-3-yl)-methanone 提交 2015-11-27	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–446（390 aa）片段：UNP Residues 57-446	突变：K307A	5T5 [(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone × 1 NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；2.5M SODIUM FORMATE, 100MM HEPES	分辨率 1.90 Å R-free 0.236
5EZZ CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (4S)-4-[3-(5-chloro-3-pyridyl)phenyl]-4-[4-(difluoromethoxy)-3-methyl-phenyl]-5H-oxazol-2-amine 提交 2015-11-27	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–446（390 aa）	突变：K307A	5T6 (4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine × 1 DMS DIMETHYL SULFOXIDE × 1 NA SODIUM ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES	分辨率 2.10 Å R-free 0.240
5F00 CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine 提交 2015-11-27	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–446（390 aa）	突变：K307A	NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 5T8 (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES	分辨率 1.95 Å R-free 0.263
5F01 CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-N-(3-chloroquinolin-8-yl)cyclopropanecarboxamide 提交 2015-11-27	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–446（390 aa）	突变：K307A	NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 2 5T7 (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide × 1 GOL GLYCEROL × 1 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.5M SODIUM FORMATE, 100MM HEPES	分辨率 1.52 Å R-free 0.206
5HD0 BACE-1 in complex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium 提交 2016-01-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 1 60Y 3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；20% PEG 3350, 200mM K/Na tatrate, 100mM Hepes, pH 7.0	分辨率 1.65 Å R-free 0.230
5HD0 BACE-1 in complex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium 提交 2016-01-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 1 60Y 3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；20% PEG 3350, 200mM K/Na tatrate, 100mM Hepes, pH 7.0	分辨率 1.65 Å R-free 0.230
5HDU BACE-1 incomplex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium 提交 2016-01-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 1 60W 3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes	分辨率 1.58 Å R-free 0.214
5HDU BACE-1 incomplex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium 提交 2016-01-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 1 60W 3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes	分辨率 1.58 Å R-free 0.214
5HDV BACE-1 incomplex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium 提交 2016-01-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP residues 41-454	未记录	60V 5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes	分辨率 1.71 Å R-free 0.204
5HDV BACE-1 incomplex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium 提交 2016-01-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP residues 41-454	未记录	60V 5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile × 1 TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes	分辨率 1.71 Å R-free 0.204
5HDX BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium 提交 2016-01-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP residues 41-454	未记录	60U 5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes	分辨率 1.60 Å R-free 0.192
5HDX BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium 提交 2016-01-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP residues 41-454	未记录	60U 5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes	分辨率 1.60 Å R-free 0.192
5HDZ BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylthio)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium 提交 2016-01-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP residues 41-454	未记录	954 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes	分辨率 1.49 Å R-free 0.207
5HDZ BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylthio)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium 提交 2016-01-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP residues 41-454	未记录	954 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes	分辨率 1.49 Å R-free 0.207
5HE4 BACE-1 in complex with (4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium 提交 2016-01-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP residues 41-454	未记录	60T (2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes	分辨率 1.53 Å R-free 0.222
5HE4 BACE-1 in complex with (4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium 提交 2016-01-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP residues 41-454	未记录	60T (2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one × 1 TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes	分辨率 1.53 Å R-free 0.222
5HE5 BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium 提交 2016-01-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 1 60S 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes	分辨率 1.55 Å R-free 0.201
5HE5 BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium 提交 2016-01-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP residues 41-454	未记录	TLA L(+)-TARTARIC ACID × 1 60S 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes	分辨率 1.55 Å R-free 0.201
5HE7 BACE-1 in complex with (4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one 提交 2016-01-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 41–454（414 aa）片段：UNP residues 41-454	未记录	60X (2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes	分辨率 1.71 Å R-free 0.216
5HE7 BACE-1 in complex with (4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one 提交 2016-01-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 41–454（414 aa）片段：UNP residues 41-454	未记录	60X (2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes	分辨率 1.71 Å R-free 0.216
5HTZ BACE1 in complex with (S)-5-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-2,5-dimethyl-1,2,4-thiadiazinan-3-iminium 1,1-dioxide 提交 2016-01-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：UNP residues 43-454	未记录	66J (3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200MM NA/K TARTRATE, 100MM HEPES PH7	分辨率 1.95 Å R-free 0.231
5HTZ BACE1 in complex with (S)-5-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-2,5-dimethyl-1,2,4-thiadiazinan-3-iminium 1,1-dioxide 提交 2016-01-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 43–454（412 aa）片段：UNP residues 43-454	未记录	66J (3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200MM NA/K TARTRATE, 100MM HEPES PH7	分辨率 1.95 Å R-free 0.231
5HU0 BACE1 in complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-5-oxo-4-phenylimidazolidin-2-iminium 提交 2016-01-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：UNP residues 43-454	未记录	TLA L(+)-TARTARIC ACID × 1 66H N-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]phenyl}furan-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200MM NA/K TARTRATE, 100MM HEPES PH7	分辨率 1.83 Å R-free 0.199
5HU0 BACE1 in complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-5-oxo-4-phenylimidazolidin-2-iminium 提交 2016-01-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 43–454（412 aa）片段：UNP residues 43-454	未记录	TLA L(+)-TARTARIC ACID × 1 66H N-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]phenyl}furan-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200MM NA/K TARTRATE, 100MM HEPES PH7	分辨率 1.83 Å R-free 0.199
5HU1 BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide 提交 2016-01-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：UNP residues 43-454	未记录	66F N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200MM NA/K TARTRATE, 100MM HEPES PH7	分辨率 1.50 Å R-free 0.201
5HU1 BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide 提交 2016-01-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 43–454（412 aa）片段：UNP residues 43-454	未记录	66F N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；15% PEG 3350, 200MM NA/K TARTRATE, 100MM HEPES PH7	分辨率 1.50 Å R-free 0.201
5I3V Crystal structure of BACE1 in complex with aminoquinoline compound 1 提交 2016-02-11	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	突变：R56K, R57K	IOD IODIDE ION × 3 68M (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.6；298 K；20% polyethylene glycol 5000 MME, 0.2 M ammonium iodide, 0.17 M sodium citrate (pH 6.6), 3% DMSO	分辨率 1.62 Å R-free 0.231
5I3W Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene inhibitor 2 提交 2016-02-11	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	突变：R56K, R57K	IOD IODIDE ION × 3 GOL GLYCEROL × 1 SO4 SULFATE ION × 1 68L N-[(5S)-2'-amino-3-(5,6-dihydro-2H-pyran-3-yl)-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-7-yl]-5-chloropyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.6；298 K；20% polyethylene glycol 5000 MME, 200 mM ammonium iodide, 170 mM sodium citrate (pH 6.6), 3% DMSO	分辨率 2.15 Å R-free 0.215
5I3X Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 提交 2016-02-11	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	突变：R56K, R57K	68J N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6；298 K；1.5 M ammonium sulfate, 0.2 M lithium chloride, 0.1 M MES (pH 6.0)	分辨率 1.85 Å R-free 0.212
5I3Y Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9 提交 2016-02-11	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	突变：R56K, R57K	68K N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.5；298 K；1.5 M ammonium sulfate, 0.2 M lithium chloride, 0.1 M bis-tris (pH 5.5)	分辨率 2.15 Å R-free 0.238
5IE1 Crystal structure of BACE1 in complex with 3-(2-amino-6-(o-tolyl)quinolin-3-yl)-N-(3,3-dimethylbutyl)propanamide 提交 2016-02-24	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	未记录	IOD IODIDE ION × 4 GOL GLYCEROL × 2 6BS 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；20% polyethylene glycol 5000 MME, 200 mM ammonium iodide, 170 mM sodium citrate (pH 6.6)	分辨率 2.30 Å R-free 0.254
5KQF (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1 提交 2016-07-06	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：UNP residues 14-454	未记录	6WD (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.4；295 K；10% PEG5000 MME, 9% PEG8000, 0.2 M ammonium iodide, 0.2 M sodium citrate, pH 6.4	分辨率 1.98 Å R-free 0.251
5KR8 (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to BACE1 提交 2016-07-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：UNP residues 14-454	突变：UNP residues 14-454	IOD IODIDE ION × 1 6WE (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.4；295 K；10% PEG5000 MME, 9% PEG8000, 0.2 M ammonium iodide, 0.2 M sodium citrate, pH 6.4	分辨率 2.12 Å R-free 0.244
5MBW CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH Pep#3 提交 2016-11-09	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 46–454（409 aa）	突变：K307A	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；273 K；0.1M sodium chloride, 0.1M HEPES, 1.6M ammonium sulfate, 0.098M HEGA-9	分辨率 2.95 Å R-free 0.216
5MCO CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH ACTIVE SITE INHIBITOR GRL-8234 AND EXOSITE PEPTIDE 提交 2016-11-10	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 46–454（409 aa）	突变：K307A	BSD N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4；295 K；0.1M ammonium acetate, 0.1M sodium acetate, 15% (w/v) PEG4000	分辨率 2.49 Å R-free 0.223
5MCQ CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH ACTIVE SITE AND EXOSITE BINDING PEPTIDE INHIBITOR 提交 2016-11-10	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 46–454（409 aa）	未记录	EDO 1,2-ETHANEDIOL × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.5；295 K；0.1M magnesium acetate, 0.1M sodium acetate, 8% (w/v) PEG8000	分辨率 1.82 Å R-free 0.224
5MXD BACE-1 IN COMPLEX WITH LIGAND 32397778 提交 2017-01-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 22–446（425 aa）片段：PROTEASE	未记录	III ~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；PEG4000	分辨率 2.52 Å R-free 0.281
5MXD BACE-1 IN COMPLEX WITH LIGAND 32397778 提交 2017-01-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 22–446（425 aa）片段：PROTEASE	未记录	III ~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；PEG4000	分辨率 2.52 Å R-free 0.281
5MXD BACE-1 IN COMPLEX WITH LIGAND 32397778 提交 2017-01-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 22–446（425 aa）片段：PROTEASE	未记录	III ~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；PEG4000	分辨率 2.52 Å R-free 0.281
5QCO Crystal structure of BACE complex with BMC016 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E4A (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 6.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 7-FOLD EXCESS OF BMC016 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO- PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC016.	分辨率 2.70 Å R-free 0.217
5QCO Crystal structure of BACE complex with BMC016 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E4A (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 6.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 7-FOLD EXCESS OF BMC016 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO- PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC016.	分辨率 2.70 Å R-free 0.217
5QCO Crystal structure of BACE complex with BMC016 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E4A (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 6.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 7-FOLD EXCESS OF BMC016 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO- PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC016.	分辨率 2.70 Å R-free 0.217
5QCP Crystal structure of BACE complex with BMC018 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E4G (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XIII 8.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC018 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO-PROTECTANT WAS 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0, 25%(V/V) GLYCEROL, 2.0% DMSO, 1MM BMC018.	分辨率 2.45 Å R-free 0.195
5QCP Crystal structure of BACE complex with BMC018 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E4G (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XIII 8.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC018 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO-PROTECTANT WAS 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0, 25%(V/V) GLYCEROL, 2.0% DMSO, 1MM BMC018.	分辨率 2.45 Å R-free 0.195
5QCP Crystal structure of BACE complex with BMC018 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E4G (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XIII 8.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC018 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO-PROTECTANT WAS 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0, 25%(V/V) GLYCEROL, 2.0% DMSO, 1MM BMC018.	分辨率 2.45 Å R-free 0.195
5QCQ Crystal structure of BACE complex with BMC025 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	AFJ (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE IN WATER. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.5MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC025 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.8% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% GLYCEROL, 1MM BMC025 AND 1.8% DMSO WAS USED AS CRYO-PROTECTANT.	分辨率 1.97 Å R-free 0.195
5QCQ Crystal structure of BACE complex with BMC025 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	AFJ (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE IN WATER. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.5MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC025 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.8% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% GLYCEROL, 1MM BMC025 AND 1.8% DMSO WAS USED AS CRYO-PROTECTANT.	分辨率 1.97 Å R-free 0.195
5QCQ Crystal structure of BACE complex with BMC025 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	AFJ (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE IN WATER. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.5MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC025 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.8% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% GLYCEROL, 1MM BMC025 AND 1.8% DMSO WAS USED AS CRYO-PROTECTANT.	分辨率 1.97 Å R-free 0.195
5QCR Crystal structure of BACE complex with BMC026 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E4J 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS USING 1.0M UNBUFFERED AMMONIUM SULFATE AS PRECIPITANT. PROTEIN STOCK WAS BACE MUT46B BATCH IX 8.1MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL WITH A 4-FOLD EXCESS OF BMC026 ADDED FROM A 100MM STOCK SOLUTION IN DMSO. CRYO-PROTECTANT WAS 2.0M LI2SO4, 2%(V/V) PEG 400, 0.1M CITRATE PH 5.5, 0.5MM BMC026, 1% DMSO.	分辨率 2.20 Å R-free 0.205
5QCR Crystal structure of BACE complex with BMC026 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E4J 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS USING 1.0M UNBUFFERED AMMONIUM SULFATE AS PRECIPITANT. PROTEIN STOCK WAS BACE MUT46B BATCH IX 8.1MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL WITH A 4-FOLD EXCESS OF BMC026 ADDED FROM A 100MM STOCK SOLUTION IN DMSO. CRYO-PROTECTANT WAS 2.0M LI2SO4, 2%(V/V) PEG 400, 0.1M CITRATE PH 5.5, 0.5MM BMC026, 1% DMSO.	分辨率 2.20 Å R-free 0.205
5QCR Crystal structure of BACE complex with BMC026 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E4J 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS USING 1.0M UNBUFFERED AMMONIUM SULFATE AS PRECIPITANT. PROTEIN STOCK WAS BACE MUT46B BATCH IX 8.1MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL WITH A 4-FOLD EXCESS OF BMC026 ADDED FROM A 100MM STOCK SOLUTION IN DMSO. CRYO-PROTECTANT WAS 2.0M LI2SO4, 2%(V/V) PEG 400, 0.1M CITRATE PH 5.5, 0.5MM BMC026, 1% DMSO.	分辨率 2.20 Å R-free 0.205
5QCS Crystal structure of BACE complex with BMC024 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	AXF (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 2-FOLD EXCESS OF BMC024 ADDED FROM A 10MM STOCK SOLUTION IN DMSO (2% DMSO IN DROP). CRYO-PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25% GLYCEROL, 0.4MM BMC024, 4% DMSO.	分辨率 2.31 Å R-free 0.200
5QCS Crystal structure of BACE complex with BMC024 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	AXF (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 2-FOLD EXCESS OF BMC024 ADDED FROM A 10MM STOCK SOLUTION IN DMSO (2% DMSO IN DROP). CRYO-PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25% GLYCEROL, 0.4MM BMC024, 4% DMSO.	分辨率 2.31 Å R-free 0.200
5QCS Crystal structure of BACE complex with BMC024 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	AXF (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 2-FOLD EXCESS OF BMC024 ADDED FROM A 10MM STOCK SOLUTION IN DMSO (2% DMSO IN DROP). CRYO-PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25% GLYCEROL, 0.4MM BMC024, 4% DMSO.	分辨率 2.31 Å R-free 0.200
5QCT Crystal structure of BACE complex with BMC001 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E4Y (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5.6；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS USING 1.0M AMMONIUM PHOSPHATE, 0.1M NA CITRATE PH 5.6 AS PRECIPITANT. PROTEIN STOCK WAS BACE MUT46B BATCH X 8.3MG/ML IN 10MM TRIS-HCL PH 7. 25MM NACL, WITH A 4-FOLD EXCESS OF BMC001 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20% (V/V) 1,2-PROPANEDIOL, 80% RESERVOIR SOLUTION.	分辨率 2.05 Å R-free 0.197
5QCT Crystal structure of BACE complex with BMC001 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E4Y (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5.6；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS USING 1.0M AMMONIUM PHOSPHATE, 0.1M NA CITRATE PH 5.6 AS PRECIPITANT. PROTEIN STOCK WAS BACE MUT46B BATCH X 8.3MG/ML IN 10MM TRIS-HCL PH 7. 25MM NACL, WITH A 4-FOLD EXCESS OF BMC001 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20% (V/V) 1,2-PROPANEDIOL, 80% RESERVOIR SOLUTION.	分辨率 2.05 Å R-free 0.197
5QCT Crystal structure of BACE complex with BMC001 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E4Y (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide × 1 PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5.6；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS USING 1.0M AMMONIUM PHOSPHATE, 0.1M NA CITRATE PH 5.6 AS PRECIPITANT. PROTEIN STOCK WAS BACE MUT46B BATCH X 8.3MG/ML IN 10MM TRIS-HCL PH 7. 25MM NACL, WITH A 4-FOLD EXCESS OF BMC001 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20% (V/V) 1,2-PROPANEDIOL, 80% RESERVOIR SOLUTION.	分辨率 2.05 Å R-free 0.197
5QCU Crystal structure of BACE complex with BMC022 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E51 (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS USING 1.0M UNBUFFERED AMMONIUM SULFATE AS PRECIPITANT. PROTEIN STOCK WAS BACE MUT46B BATCH X 8.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 4-FOLD EXCESS OF BMC022 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 2.0M LI2SO4, 0.2M SUCROSE, 0.1M CITRATE PH 5.5.	分辨率 1.95 Å R-free 0.193
5QCU Crystal structure of BACE complex with BMC022 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E51 (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS USING 1.0M UNBUFFERED AMMONIUM SULFATE AS PRECIPITANT. PROTEIN STOCK WAS BACE MUT46B BATCH X 8.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 4-FOLD EXCESS OF BMC022 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 2.0M LI2SO4, 0.2M SUCROSE, 0.1M CITRATE PH 5.5.	分辨率 1.95 Å R-free 0.193
5QCU Crystal structure of BACE complex with BMC022 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E51 (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS USING 1.0M UNBUFFERED AMMONIUM SULFATE AS PRECIPITANT. PROTEIN STOCK WAS BACE MUT46B BATCH X 8.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 4-FOLD EXCESS OF BMC022 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 2.0M LI2SO4, 0.2M SUCROSE, 0.1M CITRATE PH 5.5.	分辨率 1.95 Å R-free 0.193
5QCV Crystal structure of BACE complex with BMC023 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E5A (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 3.8-FOLD EXCESS OF BMC012-AA-3 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20%(V/V) GLYCEROL, 80% (V/V) RESERVOIR SOLUTION	分辨率 2.25 Å R-free 0.217
5QCV Crystal structure of BACE complex with BMC023 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E5A (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 3.8-FOLD EXCESS OF BMC012-AA-3 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20%(V/V) GLYCEROL, 80% (V/V) RESERVOIR SOLUTION	分辨率 2.25 Å R-free 0.217
5QCV Crystal structure of BACE complex with BMC023 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E5A (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 3.8-FOLD EXCESS OF BMC012-AA-3 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20%(V/V) GLYCEROL, 80% (V/V) RESERVOIR SOLUTION	分辨率 2.25 Å R-free 0.217
5QCW Crystal structure of BACE complex with BMC021 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	AR9 (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 sitting drop；pH 5.5；292 K；PROTEIN STOCK WAS BACE MUT46B (14-447)7.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL. CRYSTALLIZATION SOLUTION WAS 1.0M AMMONIUM SULFATE IN WATER (JBS 6 A2). CRYSTALS WERE GROWN BY VAPOR DIFFUSION IN SITTING DROPS IN 96-WELL CORNING MICROTITER PLATES. CRYO-PROTECTANT WAS 80% WELL SOLUTION, 20% 1,2-PROPANEDIOL.	分辨率 2.10 Å R-free 0.204
5QCW Crystal structure of BACE complex with BMC021 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	AR9 (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 sitting drop；pH 5.5；292 K；PROTEIN STOCK WAS BACE MUT46B (14-447)7.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL. CRYSTALLIZATION SOLUTION WAS 1.0M AMMONIUM SULFATE IN WATER (JBS 6 A2). CRYSTALS WERE GROWN BY VAPOR DIFFUSION IN SITTING DROPS IN 96-WELL CORNING MICROTITER PLATES. CRYO-PROTECTANT WAS 80% WELL SOLUTION, 20% 1,2-PROPANEDIOL.	分辨率 2.10 Å R-free 0.204
5QCW Crystal structure of BACE complex with BMC021 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	AR9 (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 sitting drop；pH 5.5；292 K；PROTEIN STOCK WAS BACE MUT46B (14-447)7.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL. CRYSTALLIZATION SOLUTION WAS 1.0M AMMONIUM SULFATE IN WATER (JBS 6 A2). CRYSTALS WERE GROWN BY VAPOR DIFFUSION IN SITTING DROPS IN 96-WELL CORNING MICROTITER PLATES. CRYO-PROTECTANT WAS 80% WELL SOLUTION, 20% 1,2-PROPANEDIOL.	分辨率 2.10 Å R-free 0.204
5QCX Crystal structure of BACE complex with BMC007 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E5D (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4,25MM NACL, WITH A 3.8-FOLD EXCESS OF BMC007 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20%(V/V) 1,2-PROPANEDIOL, 80% (V/V) RESERVOIR SOLUTION.	分辨率 2.20 Å R-free 0.208
5QCX Crystal structure of BACE complex with BMC007 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E5D (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4,25MM NACL, WITH A 3.8-FOLD EXCESS OF BMC007 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20%(V/V) 1,2-PROPANEDIOL, 80% (V/V) RESERVOIR SOLUTION.	分辨率 2.20 Å R-free 0.208
5QCX Crystal structure of BACE complex with BMC007 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E5D (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4,25MM NACL, WITH A 3.8-FOLD EXCESS OF BMC007 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20%(V/V) 1,2-PROPANEDIOL, 80% (V/V) RESERVOIR SOLUTION.	分辨率 2.20 Å R-free 0.208
5QCY Crystal structure of BACE complex with BMC008 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E5P (9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC008 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO- PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC008.	分辨率 2.15 Å R-free 0.203
5QCY Crystal structure of BACE complex with BMC008 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E5P (9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC008 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO- PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC008.	分辨率 2.15 Å R-free 0.203
5QCY Crystal structure of BACE complex with BMC008 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E5P (9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC008 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO- PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC008.	分辨率 2.15 Å R-free 0.203
5QCZ Crystal structure of BACE complex with BMC015 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E5V (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS, FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE, PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XVI 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC015 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0, 25% GLYCEROL, 1MM BMC015 AND 1.8% DMSO WAS USED AS CRYO-PROTECTANT.	分辨率 2.30 Å R-free 0.204
5QCZ Crystal structure of BACE complex with BMC015 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E5V (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS, FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE, PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XVI 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC015 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0, 25% GLYCEROL, 1MM BMC015 AND 1.8% DMSO WAS USED AS CRYO-PROTECTANT.	分辨率 2.30 Å R-free 0.204
5QCZ Crystal structure of BACE complex with BMC015 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E5V (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS, FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE, PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XVI 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC015 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0, 25% GLYCEROL, 1MM BMC015 AND 1.8% DMSO WAS USED AS CRYO-PROTECTANT.	分辨率 2.30 Å R-free 0.204
5QD0 Crystal structure of BACE complex withBMC006 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E5Y (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS, FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE, PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 6.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 7-FOLD EXCESS OF BMC006 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (2.0% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0, 25% GLYCEROL, 1MM BMC006 AND 2.0% DMSO WAS USED AS CRYO-PROTECTANT.	分辨率 2.60 Å R-free 0.207
5QD0 Crystal structure of BACE complex withBMC006 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E5Y (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS, FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE, PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 6.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 7-FOLD EXCESS OF BMC006 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (2.0% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0, 25% GLYCEROL, 1MM BMC006 AND 2.0% DMSO WAS USED AS CRYO-PROTECTANT.	分辨率 2.60 Å R-free 0.207
5QD0 Crystal structure of BACE complex withBMC006 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E5Y (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS, FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE, PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 6.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 7-FOLD EXCESS OF BMC006 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (2.0% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0, 25% GLYCEROL, 1MM BMC006 AND 2.0% DMSO WAS USED AS CRYO-PROTECTANT.	分辨率 2.60 Å R-free 0.207
5QD1 Crystal structure of BACE complex with BMC011 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E61 (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE IN WATER. PROTEIN STOCK WAS BACE MUT46B BATCH XVI 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC011 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% GLYCEROL, 1MM BMC011 AND 1.8% DMSO WAS USED AS CRYO-PROTECTANT.	分辨率 2.40 Å R-free 0.197
5QD1 Crystal structure of BACE complex with BMC011 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E61 (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE IN WATER. PROTEIN STOCK WAS BACE MUT46B BATCH XVI 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC011 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% GLYCEROL, 1MM BMC011 AND 1.8% DMSO WAS USED AS CRYO-PROTECTANT.	分辨率 2.40 Å R-free 0.197
5QD1 Crystal structure of BACE complex with BMC011 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E61 (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE IN WATER. PROTEIN STOCK WAS BACE MUT46B BATCH XVI 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC011 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% GLYCEROL, 1MM BMC011 AND 1.8% DMSO WAS USED AS CRYO-PROTECTANT.	分辨率 2.40 Å R-free 0.197
5QD2 Crystal structure of BACE complex with BMC017 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E6J (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC017 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO- PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC017.	分辨率 2.50 Å R-free 0.205
5QD2 Crystal structure of BACE complex with BMC017 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E6J (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC017 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO- PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC017.	分辨率 2.50 Å R-free 0.205
5QD2 Crystal structure of BACE complex with BMC017 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E6J (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC017 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO- PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC017.	分辨率 2.50 Å R-free 0.205
5QD3 Crystal structure of BACE complex with BMC010 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E6M (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE IN WATER. PROTEIN STOCK WAS BACE MUT46B BATCH XVI 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC010 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% GLYCEROL, 1MM BMC010 AND 1.8% DMSO WAS USED AS CRYO-PROTECTANT.	分辨率 2.46 Å R-free 0.200
5QD3 Crystal structure of BACE complex with BMC010 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E6M (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE IN WATER. PROTEIN STOCK WAS BACE MUT46B BATCH XVI 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC010 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% GLYCEROL, 1MM BMC010 AND 1.8% DMSO WAS USED AS CRYO-PROTECTANT.	分辨率 2.46 Å R-free 0.200
5QD3 Crystal structure of BACE complex with BMC010 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E6M (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE IN WATER. PROTEIN STOCK WAS BACE MUT46B BATCH XVI 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC010 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% GLYCEROL, 1MM BMC010 AND 1.8% DMSO WAS USED AS CRYO-PROTECTANT.	分辨率 2.46 Å R-free 0.200
5QD4 Crystal structure of BACE complex with BMC023 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	AXQ {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 2.5-FOLD EXCESS OF BMC023 ADDED FROM A 25MM STOCK SOLUTION IN DMSO (2% DMSO IN DROP). CRYO-PROTECTANT WAS 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0, 25% GLYCEROL, 0.5MM BMC023, 2% DMSO.	分辨率 2.11 Å R-free 0.203
5QD4 Crystal structure of BACE complex with BMC023 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	AXQ {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 2.5-FOLD EXCESS OF BMC023 ADDED FROM A 25MM STOCK SOLUTION IN DMSO (2% DMSO IN DROP). CRYO-PROTECTANT WAS 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0, 25% GLYCEROL, 0.5MM BMC023, 2% DMSO.	分辨率 2.11 Å R-free 0.203
5QD4 Crystal structure of BACE complex with BMC023 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	AXQ {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 2.5-FOLD EXCESS OF BMC023 ADDED FROM A 25MM STOCK SOLUTION IN DMSO (2% DMSO IN DROP). CRYO-PROTECTANT WAS 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0, 25% GLYCEROL, 0.5MM BMC023, 2% DMSO.	分辨率 2.11 Å R-free 0.203
5QD5 Crystal structure of BACE complex with BMC009 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E6P (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 6.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 7-FOLD EXCESS OF BMC009 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO- PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC009.	分辨率 2.30 Å R-free 0.207
5QD5 Crystal structure of BACE complex with BMC009 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E6P (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 6.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 7-FOLD EXCESS OF BMC009 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO- PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC009.	分辨率 2.30 Å R-free 0.207
5QD5 Crystal structure of BACE complex with BMC009 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E6P (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 6.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 7-FOLD EXCESS OF BMC009 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO- PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC009.	分辨率 2.30 Å R-free 0.207
5QD6 Crystal structure of BACE complex with BMC004 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E6S (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC004 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO, 10% H2O (1.8% DMSO IN DROP). CRYO-PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V) GLYCEROL, 1.8% DMSO, 1MM BMC004.	分辨率 2.51 Å R-free 0.203
5QD6 Crystal structure of BACE complex with BMC004 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E6S (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC004 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO, 10% H2O (1.8% DMSO IN DROP). CRYO-PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V) GLYCEROL, 1.8% DMSO, 1MM BMC004.	分辨率 2.51 Å R-free 0.203
5QD6 Crystal structure of BACE complex with BMC004 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E6S (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC004 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO, 10% H2O (1.8% DMSO IN DROP). CRYO-PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V) GLYCEROL, 1.8% DMSO, 1MM BMC004.	分辨率 2.51 Å R-free 0.203
5QD7 Crystal structure of BACE complex with BMC014 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	0BI (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE IN WATER. PROTEIN STOCK WAS BACE MUT46B BATCH XVI 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC014 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% (V/V) GLYCEROL, 1.0MM BMC014 WAS USED AS CRYO-PROTECTANT.	分辨率 2.12 Å R-free 0.188
5QD7 Crystal structure of BACE complex with BMC014 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	0BI (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE IN WATER. PROTEIN STOCK WAS BACE MUT46B BATCH XVI 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC014 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% (V/V) GLYCEROL, 1.0MM BMC014 WAS USED AS CRYO-PROTECTANT.	分辨率 2.12 Å R-free 0.188
5QD7 Crystal structure of BACE complex with BMC014 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	0BI (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE IN WATER. PROTEIN STOCK WAS BACE MUT46B BATCH XVI 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC014 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% (V/V) GLYCEROL, 1.0MM BMC014 WAS USED AS CRYO-PROTECTANT.	分辨率 2.12 Å R-free 0.188
5QD8 Crystal structure of BACE complex with BMC003 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E6V (3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.3 MG/ML BACE MUT46B, 10 MM TRIS PH 7.4, 25 MM NACL, 1MM BMC003; RESERVOIR SOLUTION: 1.1M AMMONIUM SULFATE; CRYO: DROP PLUS 2 UL RESERVOIR SOLUTION PLUS 0.5 UL GLYCEROL.	分辨率 2.45 Å R-free 0.230
5QD8 Crystal structure of BACE complex with BMC003 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E6V (3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.3 MG/ML BACE MUT46B, 10 MM TRIS PH 7.4, 25 MM NACL, 1MM BMC003; RESERVOIR SOLUTION: 1.1M AMMONIUM SULFATE; CRYO: DROP PLUS 2 UL RESERVOIR SOLUTION PLUS 0.5 UL GLYCEROL.	分辨率 2.45 Å R-free 0.230
5QD8 Crystal structure of BACE complex with BMC003 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E6V (3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.3 MG/ML BACE MUT46B, 10 MM TRIS PH 7.4, 25 MM NACL, 1MM BMC003; RESERVOIR SOLUTION: 1.1M AMMONIUM SULFATE; CRYO: DROP PLUS 2 UL RESERVOIR SOLUTION PLUS 0.5 UL GLYCEROL.	分辨率 2.45 Å R-free 0.230
5QD9 Crystal structure of BACE complex with BMC005 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E6Y (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 6.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 7-FOLD EXCESS OF BMC005 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO- PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC005.	分辨率 2.60 Å R-free 0.211
5QD9 Crystal structure of BACE complex with BMC005 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E6Y (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 6.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 7-FOLD EXCESS OF BMC005 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO- PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC005.	分辨率 2.60 Å R-free 0.211
5QD9 Crystal structure of BACE complex with BMC005 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E6Y (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 6.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 7-FOLD EXCESS OF BMC005 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO- PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC005.	分辨率 2.60 Å R-free 0.211
5QDA Crystal structure of BACE complex with BMC013 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	E74 (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 4-FOLD EXCESS OF BMC013 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20%(V/V) GLYCEROL, 80% (V/V) RESERVOIR SOLUTION	分辨率 2.10 Å R-free 0.209
5QDA Crystal structure of BACE complex with BMC013 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	E74 (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 4-FOLD EXCESS OF BMC013 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20%(V/V) GLYCEROL, 80% (V/V) RESERVOIR SOLUTION	分辨率 2.10 Å R-free 0.209
5QDA Crystal structure of BACE complex with BMC013 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	E74 (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 4-FOLD EXCESS OF BMC013 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20%(V/V) GLYCEROL, 80% (V/V) RESERVOIR SOLUTION	分辨率 2.10 Å R-free 0.209
5QDB Crystal structure of BACE complex with BMC002 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	BAV (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5.1；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS USING 1.0M AMMONIUM PHOSPHATE, 0.1M NA CITRATE PH 5.1 AS PRECIPITANT. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4,25MM NACL, WITH A 3.8-FOLD EXCESS OF BMC002 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20% (V/V) 1,2-PROPANEDIOL, 80% RESERVOIR SOLUTION.	分辨率 2.10 Å R-free 0.192
5QDB Crystal structure of BACE complex with BMC002 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	BAV (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5.1；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS USING 1.0M AMMONIUM PHOSPHATE, 0.1M NA CITRATE PH 5.1 AS PRECIPITANT. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4,25MM NACL, WITH A 3.8-FOLD EXCESS OF BMC002 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20% (V/V) 1,2-PROPANEDIOL, 80% RESERVOIR SOLUTION.	分辨率 2.10 Å R-free 0.192
5QDB Crystal structure of BACE complex with BMC002 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	BAV (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5.1；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS USING 1.0M AMMONIUM PHOSPHATE, 0.1M NA CITRATE PH 5.1 AS PRECIPITANT. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4,25MM NACL, WITH A 3.8-FOLD EXCESS OF BMC002 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20% (V/V) 1,2-PROPANEDIOL, 80% RESERVOIR SOLUTION.	分辨率 2.10 Å R-free 0.192
5QDC Crystal structure of BACE complex with BMC019 hydrolyzed 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	GOL GLYCEROL × 1 E77 (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 7.4MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC019 ADDED FROM A 50MM STOCK SOLUTION IN DMSO. CRYO-PROTECTANT WAS 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC019.	分辨率 2.10 Å R-free 0.195
5QDC Crystal structure of BACE complex with BMC019 hydrolyzed 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	GOL GLYCEROL × 1 E77 (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 7.4MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC019 ADDED FROM A 50MM STOCK SOLUTION IN DMSO. CRYO-PROTECTANT WAS 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC019.	分辨率 2.10 Å R-free 0.195
5QDC Crystal structure of BACE complex with BMC019 hydrolyzed 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	GOL GLYCEROL × 1 E77 (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 7.4MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC019 ADDED FROM A 50MM STOCK SOLUTION IN DMSO. CRYO-PROTECTANT WAS 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC019.	分辨率 2.10 Å R-free 0.195
5QDD Crystal structure of BACE complex with BMC020 hydrolyzed 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	GOL GLYCEROL × 1 E7A (10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 6.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 7-FOLD EXCESS OF BMC020 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO, 10% H2O. CRYO-PROTECTANT WAS 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC020.	分辨率 2.00 Å R-free 0.187
5QDD Crystal structure of BACE complex with BMC020 hydrolyzed 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 48–447（400 aa）	未记录	GOL GLYCEROL × 1 E7A (10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 6.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 7-FOLD EXCESS OF BMC020 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO, 10% H2O. CRYO-PROTECTANT WAS 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC020.	分辨率 2.00 Å R-free 0.187
5QDD Crystal structure of BACE complex with BMC020 hydrolyzed 提交 2017-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 48–447（400 aa）	未记录	GOL GLYCEROL × 1 E7A (10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 hanging drop；pH 5；292 K；CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 6.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 7-FOLD EXCESS OF BMC020 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO, 10% H2O. CRYO-PROTECTANT WAS 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC020.	分辨率 2.00 Å R-free 0.187
5T1U Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality 提交 2016-08-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：UNP residues 46-454	未记录	P6U (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine × 1 IOD IODIDE ION × 3 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；20 - 22.5% (w/v) PEG 5000 monomethylethyl (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide).	分辨率 1.78 Å R-free 0.206
5T1W Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality 提交 2016-08-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 46–454（409 aa）片段：UNP residues 46-454	未记录	74B (4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine × 1 IOD IODIDE ION × 3 NA SODIUM ION × 2 GOL GLYCEROL × 3 DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；20-22.5% (w/v) PEG 5000 monomethylethyl (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide	分辨率 2.96 Å R-free 0.250
5TOL CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 COMPLEXED WITH N-(3-((4AS,7AS)-2-AMINO-4,4A,5,6-TETRAHYDRO-7AH-FURO[2,3-D][1,3]THIAZIN-7A-YL)-4-FLUOROPHENYL)-5-BROMO-2-PYRIDINECARBOXAMIDE 提交 2016-10-18	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：kinase domain	突变：R56K, R57K	7H3 N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.4；298 K	分辨率 2.51 Å R-free 0.257
5UYU Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene compound 12 提交 2017-02-24	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）片段：UNP residues 43-453	突变：R5K, R4K	IOD IODIDE ION × 5 8QV (5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.6；298 K；21% polyethylene glycol 5000 MME, 180 mM sodium citrate (pH 6.6), 200 mM ammonium iodide, 3% (v/v) DMSO	分辨率 1.90 Å R-free 0.228
5V0N BACE1 in complex with inhibitor 5g 提交 2017-02-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：UNP residues 14-454	未记录	SO4 SULFATE ION × 3 8W4 N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide × 1 URE UREA × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293.15 K；0.2 M MgSO4, 0.1 M Na citrate (pH varied from 5.0 to 6.0) and 14 % to 20 % PEG4000	分辨率 2.15 Å R-free 0.202
5V0N BACE1 in complex with inhibitor 5g 提交 2017-02-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）片段：UNP residues 14-454	未记录	SO4 SULFATE ION × 4 8W4 N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide × 1 URE UREA × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293.15 K；0.2 M MgSO4, 0.1 M Na citrate (pH varied from 5.0 to 6.0) and 14 % to 20 % PEG4000	分辨率 2.15 Å R-free 0.202
5V0N BACE1 in complex with inhibitor 5g 提交 2017-02-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 14–454（441 aa）片段：UNP residues 14-454	未记录	SO4 SULFATE ION × 4 8W4 N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293.15 K；0.2 M MgSO4, 0.1 M Na citrate (pH varied from 5.0 to 6.0) and 14 % to 20 % PEG4000	分辨率 2.15 Å R-free 0.202
5YGX Structure of BACE1 in complex with N-(3-((4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide 提交 2017-09-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）	未记录	IOD IODIDE ION × 2 GOL GLYCEROL × 5 DMS DIMETHYL SULFOXIDE × 1 0B5 ~{N}-[3-[(4~{R},5~{R},6~{S})-2-azanyl-6-[1,1-bis(fluoranyl)ethyl]-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.2M sodium citrate tribasic pH6.5, 0.2M ammonium iodide, 19.3%(w/v) PEG5000MME	分辨率 2.20 Å R-free 0.207
5YGY Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide 提交 2017-09-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）片段：UNP residues 43-454	未记录	IOD IODIDE ION × 5 GOL GLYCEROL × 3 0B6 ~{N}-[3-[(4~{S})-2-azanyl-6-(fluoranylmethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.2M sodium citrate tribasic pH6.5, 0.2M ammonium iodide, 20.5%(w/v) PEG5000MME	分辨率 2.30 Å R-free 0.235
6BFD BACE crystal structure with hydroxy pyrrolidine inhibitor 提交 2017-10-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）	未记录	DJS 2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；276 K；16% PEG8000, 0.2 M ammonium sulfate, 0.1 M sodium cacodylate, pH 7.4	分辨率 1.62 Å R-free 0.196
6BFD BACE crystal structure with hydroxy pyrrolidine inhibitor 提交 2017-10-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）	未记录	DJS 2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；276 K；16% PEG8000, 0.2 M ammonium sulfate, 0.1 M sodium cacodylate, pH 7.4	分辨率 1.62 Å R-free 0.196
6BFE BACE crystal structure with hydroxy pyrrolidine inhibitor 提交 2017-10-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）	未记录	DJV N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide × 1 GOL GLYCEROL × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；276 K；17% PEG 8000, 0.2M ammonium sulfate, 0.1% cacodylate, pH 7.4	分辨率 1.51 Å R-free 0.200
6BFE BACE crystal structure with hydroxy pyrrolidine inhibitor 提交 2017-10-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）	未记录	DJV N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；276 K；17% PEG 8000, 0.2M ammonium sulfate, 0.1% cacodylate, pH 7.4	分辨率 1.51 Å R-free 0.200
6BFW BACE crystal structure with hydroxy morpholine inhibitor 提交 2017-10-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）	未记录	DK7 N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；17% PEG 8000, 0.2M ammonium sulfate, 0.1M sodium cacodylate, pH 7.4	分辨率 1.84 Å R-free 0.206
6BFW BACE crystal structure with hydroxy morpholine inhibitor 提交 2017-10-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）	未记录	DK7 N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；17% PEG 8000, 0.2M ammonium sulfate, 0.1M sodium cacodylate, pH 7.4	分辨率 1.84 Å R-free 0.206
6BFX BACE crystal structure with hydroxy pyrrolidine inhibitor 提交 2017-10-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）	未记录	DKJ N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；17% PEG 8000, 0.2M ammonium sulfate, 0.1M sodium cacodylate	分辨率 1.99 Å R-free 0.233
6BFX BACE crystal structure with hydroxy pyrrolidine inhibitor 提交 2017-10-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）	未记录	DKJ N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；17% PEG 8000, 0.2M ammonium sulfate, 0.1M sodium cacodylate	分辨率 1.99 Å R-free 0.233
6C2I Structure of Bace-1 (Beta-Secretase) in complex with : N-(3-((1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl)-5-methoxypyrazine-2-carboxamide 提交 2018-01-08	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）	突变：R56K, R57K	IOD IODIDE ION × 3 GOL GLYCEROL × 2 SO4 SULFATE ION × 1 EJ7 N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；20 % (w/v) PEG 5000 monomethylethyl ether (MME), 200 mM sodium citrate (pH 6.6) and 200 mM sodium iodide	分辨率 1.95 Å R-free 0.184
6DHC X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand 提交 2018-05-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）片段：residues 14-454	未记录	GHJ (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide × 1 GOL GLYCEROL × 3 URE UREA × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；0.2 M MgSO4, 0.1 M Na citrate (pH varied from 5.0 to 6.0) and 16 % to 22 % PEG4000	分辨率 2.85 Å R-free 0.218
6DHC X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand 提交 2018-05-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）片段：residues 14-454	未记录	GHJ (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide × 1 GOL GLYCEROL × 3 URE UREA × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；0.2 M MgSO4, 0.1 M Na citrate (pH varied from 5.0 to 6.0) and 16 % to 22 % PEG4000	分辨率 2.85 Å R-free 0.218
6DHC X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand 提交 2018-05-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 14–454（441 aa）片段：residues 14-454	未记录	GHJ (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide × 1 GOL GLYCEROL × 3 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；0.2 M MgSO4, 0.1 M Na citrate (pH varied from 5.0 to 6.0) and 16 % to 22 % PEG4000	分辨率 2.85 Å R-free 0.218
6DMI A multiconformer ligand model of 5T5 bound to BACE-1 提交 2018-06-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–446（390 aa）	未记录	NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 5T5 [(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；2.5M SODIUM FORMATE, 100MM HEPES	分辨率 1.90 Å R-free 0.226
6E3Z Structure of Bace-1 in complex with Ligand 8 提交 2018-07-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 22–446（425 aa）	未记录	HRV N-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.25；293 K；17% PEG-4000, 0.1 M MES	分辨率 1.94 Å R-free 0.212
6E3Z Structure of Bace-1 in complex with Ligand 8 提交 2018-07-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 22–446（425 aa）	未记录	HRV N-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.25；293 K；17% PEG-4000, 0.1 M MES	分辨率 1.94 Å R-free 0.212
6E3Z Structure of Bace-1 in complex with Ligand 8 提交 2018-07-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 22–446（425 aa）	未记录	HRV N-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.25；293 K；17% PEG-4000, 0.1 M MES	分辨率 1.94 Å R-free 0.212
6EJ2 BACE1 compound 28 提交 2017-09-20	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–501（501 aa）	未记录	B7E compound 28 × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；18% PEG 5k MME, 0.2M AmI, 0.2M sodium citrate pH 6.5	分辨率 1.46 Å R-free 0.232
6EJ3 BACE1 compound 23 提交 2017-09-20	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–501（501 aa）	未记录	B7T (1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；11% PEG 6k, 100mM NaOAc pH 5.0	分辨率 1.94 Å R-free 0.217
6EQM Crystal Structure of Human BACE-1 in Complex with CNP520 提交 2017-10-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	BUH ~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；15% PEG 1,500 in water	分辨率 1.35 Å R-free 0.200
6FGY Crystal Structure of Human BACE-1 in Complex with amino-1,4-oxazine compound 4 提交 2018-01-11	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 60–453（394 aa）	未记录	D9W ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；15% PEG 1,500 in water	分辨率 1.54 Å R-free 0.226
6JSE Crystal Structure of BACE1 in complex with N-(3-((4S,5R)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide 提交 2019-04-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）	未记录	IOD IODIDE ION × 6 DMS DIMETHYL SULFOXIDE × 1 C6R N-[3-[(4S,5R)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.2M sodium citrate tribasic pH6.5, 0.2M ammonium iodide, 18.4%(w/v) PEG5000MME	分辨率 2.00 Å R-free 0.208
6JSF Crystal Structure of BACE1 in complex with N-(3-((4S,5S)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide 提交 2019-04-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）	未记录	IOD IODIDE ION × 7 DMS DIMETHYL SULFOXIDE × 2 C7X N-[3-[(4S,5S)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；0.2 M sodium citrate, 0.2 M ammonium iodide, 18.4%(w/v) polyethylene glycol 5000 monomethyl ether, pH 6.5	分辨率 2.30 Å R-free 0.213
6JSG Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-chloropyridine-2-carboxamide 提交 2019-04-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）	未记录	IOD IODIDE ION × 3 NA SODIUM ION × 1 GOL GLYCEROL × 2 C6U N-[3-[(4S)-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；0.2 M sodium citrate, 0.2 M ammonium iodide, 18.8%(w/v) polyethylene glycol 5000 monomethyl ether, pH 6.5	分辨率 2.30 Å R-free 0.229
6JSN Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide 提交 2019-04-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）	未记录	IOD IODIDE ION × 6 GOL GLYCEROL × 1 C7O N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；0.2 M sodium citrate, 0.2 M ammonium iodide, 19%(w/v) polyethylene glycol 5000 monomethyl ether, pH 6.5	分辨率 2.60 Å R-free 0.259
6JT3 Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide 提交 2019-04-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）	未记录	IOD IODIDE ION × 2 GOL GLYCEROL × 1 DMS DIMETHYL SULFOXIDE × 1 C83 N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；0.2 M sodium citrate tribasic pH 6.5, 0.2 M ammonium iodide, 20.3% w/v PEG 5000MME	分辨率 2.40 Å R-free 0.242
6JT4 Crystal Structure of BACE1 in complex with N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide 提交 2019-04-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）	未记录	IOD IODIDE ION × 3 GOL GLYCEROL × 2 C86 N-[3-[(4S,6S)-2-azanyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；0.2 M sodium citrate tribasic pH 6.5, 0.2 M ammonium iodide, 20.5% w/v PEG 5000MME	分辨率 2.20 Å R-free 0.234
6NV7 BACE1 in complex with a macrocyclic inhibitor 提交 2019-02-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–447（390 aa）	未记录	L3J (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；295 K；0.2 M MgSO4 0.1 M sodium citrate 12-14 % PEG4000	分辨率 2.13 Å R-free 0.217
6NV7 BACE1 in complex with a macrocyclic inhibitor 提交 2019-02-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 58–447（390 aa）	未记录	L3J (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；295 K；0.2 M MgSO4 0.1 M sodium citrate 12-14 % PEG4000	分辨率 2.13 Å R-free 0.217
6NV7 BACE1 in complex with a macrocyclic inhibitor 提交 2019-02-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 58–447（390 aa）	未记录	L3J (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；295 K；0.2 M MgSO4 0.1 M sodium citrate 12-14 % PEG4000	分辨率 2.13 Å R-free 0.217
6NV9 BACE1 in complex with a macrocyclic inhibitor 提交 2019-02-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–447（390 aa）	未记录	L3M (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M MgSO4 0.1 M Na citrate 14-20 % PEG 4000	分辨率 2.13 Å R-free 0.190
6NV9 BACE1 in complex with a macrocyclic inhibitor 提交 2019-02-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 58–447（390 aa）	未记录	L3M (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M MgSO4 0.1 M Na citrate 14-20 % PEG 4000	分辨率 2.13 Å R-free 0.190
6NV9 BACE1 in complex with a macrocyclic inhibitor 提交 2019-02-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 58–447（390 aa）	未记录	L3M (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M MgSO4 0.1 M Na citrate 14-20 % PEG 4000	分辨率 2.13 Å R-free 0.190
6NW3 BACE1 in complex with a macrocyclic inhibitor 提交 2019-02-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 58–447（390 aa）	未记录	L4J N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M MgSO4 0.1 M Na citrate 14-20 % PEG4000	分辨率 2.35 Å R-free 0.213
6NW3 BACE1 in complex with a macrocyclic inhibitor 提交 2019-02-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 58–447（390 aa）	未记录	L4J N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M MgSO4 0.1 M Na citrate 14-20 % PEG4000	分辨率 2.35 Å R-free 0.213
6NW3 BACE1 in complex with a macrocyclic inhibitor 提交 2019-02-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 58–447（390 aa）	未记录	L4J N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M MgSO4 0.1 M Na citrate 14-20 % PEG4000	分辨率 2.35 Å R-free 0.213
6OD6 Structure of BACE-1 in complex with Ligand 13 提交 2019-03-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 22–446（425 aa）	未记录	M7D N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.25；293 K；17% PEG-4000, 0.1M MES	分辨率 2.00 Å R-free 0.248
6OD6 Structure of BACE-1 in complex with Ligand 13 提交 2019-03-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 22–446（425 aa）	未记录	M7D N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.25；293 K；17% PEG-4000, 0.1M MES	分辨率 2.00 Å R-free 0.248
6OD6 Structure of BACE-1 in complex with Ligand 13 提交 2019-03-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 22–446（425 aa）	未记录	M7D N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.25；293 K；17% PEG-4000, 0.1M MES	分辨率 2.00 Å R-free 0.248
6PZ4 co-crystal structure of BACE with inhibitor AM-6494 提交 2019-07-31	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）	未记录	IOD IODIDE ION × 3 GOL GLYCEROL × 2 P6J N-{3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl}-5-[(prop-2-yn-1-yl)oxy]pyrazine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；298 K；21% PEG 5000 MME, 190 mM Na citrate (pH 6.6), 190 mM ammonium iodide, 3% (v/v) DMSO	分辨率 1.85 Å R-free 0.225
6PZ4 co-crystal structure of BACE with inhibitor AM-6494 提交 2019-07-31	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 43–453（411 aa）	未记录	IOD IODIDE ION × 6 GOL GLYCEROL × 4 P6J N-{3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl}-5-[(prop-2-yn-1-yl)oxy]pyrazine-2-carboxamide × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；298 K；21% PEG 5000 MME, 190 mM Na citrate (pH 6.6), 190 mM ammonium iodide, 3% (v/v) DMSO	分辨率 1.85 Å R-free 0.225
6UVP BACE-1 in complex with compound #3 提交 2019-11-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）	未记录	QJJ N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide × 1 QJM N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide × 1 GOL GLYCEROL × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；277 K；100mM Sodium Cacodylate pH 7.4, 12% PEG 8K, 200mM Ammonium Sulfate	分辨率 1.56 Å R-free 0.182
6UVP BACE-1 in complex with compound #3 提交 2019-11-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）	未记录	QJJ N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide × 3 QJM N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide × 1 GOL GLYCEROL × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；277 K；100mM Sodium Cacodylate pH 7.4, 12% PEG 8K, 200mM Ammonium Sulfate	分辨率 1.56 Å R-free 0.182
6UVV BACE-1 in complex with compound #17 提交 2019-11-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）	未记录	QJV (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide × 1 GOL GLYCEROL × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 7.4；277 K；100mM Sodium Cacodylate pH 7.4, 12% PEG 8K, 200mM Ammonium Sulfate	分辨率 1.63 Å R-free 0.186
6UVV BACE-1 in complex with compound #17 提交 2019-11-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）	未记录	QJV (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide × 1 GOL GLYCEROL × 4 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 7.4；277 K；100mM Sodium Cacodylate pH 7.4, 12% PEG 8K, 200mM Ammonium Sulfate	分辨率 1.63 Å R-free 0.186
6UVY BACE-1 in complex with compound #18 提交 2019-11-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）	未记录	QJP (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide × 1 GOL GLYCEROL × 3 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；277 K；100mM Sodium Cacodylate pH 7.4, 12% PEG 8K, 200mM Ammonium Sulfate	分辨率 1.71 Å R-free 0.178
6UVY BACE-1 in complex with compound #18 提交 2019-11-04	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）	未记录	QJP (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide × 1 GOL GLYCEROL × 3 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；277 K；100mM Sodium Cacodylate pH 7.4, 12% PEG 8K, 200mM Ammonium Sulfate	分辨率 1.71 Å R-free 0.178
6UWP BACE-1 in complex with compound #32 提交 2019-11-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）	未记录	QKA (1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide × 1 GOL GLYCEROL × 3 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；277 K；100mM Sodium Cacodylate pH 7.4, 12% PEG 8K, 200mM Ammonium Sulfate	分辨率 1.29 Å R-free 0.155
6UWP BACE-1 in complex with compound #32 提交 2019-11-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）	未记录	QKA (1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide × 1 GOL GLYCEROL × 3 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；277 K；100mM Sodium Cacodylate pH 7.4, 12% PEG 8K, 200mM Ammonium Sulfate	分辨率 1.29 Å R-free 0.155
6UWV BACE-1 in complex with compound #34 提交 2019-11-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）	未记录	QK7 (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；281 K；100mM Sodium Cacodylate pH 7.4, 14% PEG 8K, 200mM Ammonium Sulfate	分辨率 1.47 Å R-free 0.160
6UWV BACE-1 in complex with compound #34 提交 2019-11-05	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）	未记录	QK7 (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine × 1 GOL GLYCEROL × 4 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；281 K；100mM Sodium Cacodylate pH 7.4, 14% PEG 8K, 200mM Ammonium Sulfate	分辨率 1.47 Å R-free 0.160
6WNY Crystal structure of BACE1 in complex with (Z)-fluoro-olefin containing compound 15 提交 2020-04-23	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–453（411 aa）	突变：R56K, R57K	U64 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile × 1 IOD IODIDE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；21% PEG 5000 MME, 190 mM ammonium iodide, 190 mM sodium citrate, 3% (v/v) DMSO	分辨率 1.86 Å R-free 0.209
7B1E BACE1 IN COMPLEX WITH compound 3 (NB-641) 提交 2020-11-24	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	SKW ~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.2；292 K；15% PEG 1,500 in water	分辨率 1.62 Å R-free 0.211
7B1P Crystal Structure of Human BACE-1 in Complex with Compound 38a (NB-854) 提交 2020-11-25	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	SL8 ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；15% PEG 1,500 in water	分辨率 1.77 Å R-free 0.211
7B1Q Crystal Structure of Human BACE-1 in Complex with Compound NB-360 (compound 54) 提交 2020-11-25	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 48–447（400 aa）	未记录	SLK ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6；292 K；15% PEG 1,500 in water	分辨率 1.94 Å R-free 0.218
7D2V Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide 提交 2020-09-17	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）	未记录	IOD IODIDE ION × 3 GOL GLYCEROL × 2 66F N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.2 M sodium citrate tribasic pH 6.5, 0.2 M ammonium iodide, 19.5% w/v PEG 5000MME	分辨率 2.10 Å R-free 0.245
7D2X Crystal Structure of BACE1 in complex with N-{3-[(4R)-2-amino-4-(prop-1-yn-1-yl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide 提交 2020-09-17	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）	未记录	IOD IODIDE ION × 2 GOL GLYCEROL × 2 GTU N-[3-[(4R)-2-azanyl-4-prop-1-ynyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.2 M sodium citrate tribasic pH 6.5, 0.2 M ammonium iodide, 19.6% w/v PEG 5000MME	分辨率 2.45 Å R-free 0.229
7D36 Crystal Structure of BACE1 in complex with N-{3-[(3S)-1-amino-5-fluoro-3-methyl-3,4-dihydro-2,6-naphthyridin-3-yl]-4-fluorophenyl}-5-cyano-3-methylpyridine-2-carboxamide 提交 2020-09-18	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）	未记录	IOD IODIDE ION × 4 GOL GLYCEROL × 3 GUC N-[3-[(3S)-1-azanyl-5-fluoranyl-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.2 M sodium citrate tribasic pH 6.5, 0.2 M ammonium iodide, 18.6% w/v PEG 5000MME	分辨率 2.30 Å R-free 0.265
7D5A Crystal Structure of BACE1 in complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide 提交 2020-09-25	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）	未记录	IOD IODIDE ION × 2 GOL GLYCEROL × 1 GX6 N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M sodium citrate tribasic pH6.5, 0.2 M ammonium iodide, 18% w/v PEG 5000MME	分辨率 2.20 Å R-free 0.242
7DCZ Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4- fluorophenyl}-5-cyanopyridine-2-carboxamide 提交 2020-10-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）	未记录	IOD IODIDE ION × 4 GOL GLYCEROL × 1 H3C N-[3-[(4S)-2-azanyl-4-methyl-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.6；293 K；0.1 M Na3-citrate pH 6.6, 0.2 M NH4I, 30%(w/v) PEG 5000 MME	分辨率 2.30 Å R-free 0.255
7F1D Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-2H,3H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide 提交 2021-06-09	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）	未记录	IOD IODIDE ION × 4 0QQ N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.2 M sodium citrate tribasic pH 6.5, 0.2 M ammonium iodide, 21% w/v PEG5000MME	分辨率 2.05 Å R-free 0.222
7MYI BACE-1 in complex with compound #6 提交 2021-05-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）	未记录	ZQS (4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；277 K；100 mM sodium cacodylate pH 7.4, 12% PEG 8K, 200 mM ammonium sulfate	分辨率 1.25 Å R-free 0.166
7MYI BACE-1 in complex with compound #6 提交 2021-05-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）	未记录	ZQS (4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；277 K；100 mM sodium cacodylate pH 7.4, 12% PEG 8K, 200 mM ammonium sulfate	分辨率 1.25 Å R-free 0.166
7MYR BACE-1 in complex with compound #18 提交 2021-05-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）	未记录	ZRD (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；277 K；100mM sodium cacodylate pH 7.4, 12% PEG 8K, 200mM ammonium sulfate	分辨率 1.72 Å R-free 0.196
7MYR BACE-1 in complex with compound #18 提交 2021-05-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）	未记录	ZRD (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；277 K；100mM sodium cacodylate pH 7.4, 12% PEG 8K, 200mM ammonium sulfate	分辨率 1.72 Å R-free 0.196
7MYU BACE-1 in complex with compound #22 提交 2021-05-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 14–454（441 aa）	未记录	ZR7 N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；277 K；100mM sodium cacodylate pH 7.4, 12% PEG 8K, 200mM ammonium sulfate	分辨率 1.94 Å R-free 0.226
7MYU BACE-1 in complex with compound #22 提交 2021-05-21	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 14–454（441 aa）	未记录	ZR7 N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；277 K；100mM sodium cacodylate pH 7.4, 12% PEG 8K, 200mM ammonium sulfate	分辨率 1.94 Å R-free 0.226
7N66 BACE-1 in complex with ligand 12 提交 2021-06-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 43–454（412 aa）	未记录	IOD IODIDE ION × 5 GOL GLYCEROL × 1 DMS DIMETHYL SULFOXIDE × 3 0EW N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.2M Sodium Citrate Tribasic pH 6.5, 0.2M Ammonium Iodide, 20.3% w/v PEG-5000 MME	分辨率 2.10 Å R-free 0.230

共 430 个其他 PDB 条目、736 个 assembly。打开独立比较页并筛选聚集状态

查看构建体与数据证据

UniProt名称	BACE1_HUMAN
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 3–408； UniProt 48–453

页面优先展示蛋白身份、当前 assembly、共同组分、聚集状态和跨 PDB 结构链接。链映射与序列区间收在“数据证据”中；数据库内部编号、导入时间和 assembly 操作表达式仅用于维护，因此不在读者页面展示。

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

下载 Download SAXS (.dat) P(r) (.pr.out) CIF

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2. 结构基本信息 2. Structure Basics

条目编号 entry_id	3msk
沉积日期 deposition_date	2010-04-29
结构标题 title	Fragment Based Discovery and Optimisation of BACE-1 Inhibitors
关键词 keywords	;PROTEASE, ALZHEIMER'S DISEASE, ASPARTIC PROTEASE, ASPARTYL PROTEASE, BASE, BETA-SECRETASE, GLYCOPROTEIN, HYDROLASE, MEMAPSIN 2, AMYLOID PRECURSOR PROTEIN SECRETASES, ASPARTIC ENDOPEPTIDASES, FRAGMENT-BASED DRUG DESIGN, FLUORESCENCE POLARISATION, TRANSMEMBRANE, ZYMOGEN, HYDROLASE-HYDROLASE INHIBITOR complex ;; HYDROLASE/HYDROLASE INHIBITOR
实验方法 method	X-RAY DIFFRACTION

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3. SAXS 参数 (CRYSOL 理论计算) 3. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier	22.17 Å
回转半径 Rg (电子) rg_electron	20.97 Å
零角强度 I(0) i0	30300300.00
分子量 molecular_weight	42601.0 kDa
排除体积 excluded_volume	53346 Å³
包络体积 envelope_volume	62318 Å³
水化壳体积 shell_volume	24418 Å³
包络直径 envelope_diameter	72.5 Å
壳层 Rg shell_rg	27.98 Å
包络 Rg envelope_rg	21.17 Å
形状 Rg shape_rg	20.96 Å
总 Rg total_rg	21.90 Å
总原子数 total_atoms	2997
残基数 n_residues	377
球谐函数阶数 n_harmonics	20
q 范围 q_range	— – 0.5000 Å⁻¹
数据点数 n_points	101
壳层类型 shell_type	directional
溶剂电子密度 solvent_density	0.3340 e/Å³
壳层衬度 contrast_shell	0.0300 e/Å³
CRYSOL 版本 crysol_version	4.1.3

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4. P(r) 距离分布 (GNOM 反演) 4. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	69.5 Å
Rg (实空间) rg_real	22.05 Å
Rg 误差 (实空间) rg_real_error	0.29 Å
I(0) (实空间) i0_real	3.0300e+07
I(0) 误差 (实空间) i0_real_error	3.5750e+05
Rg (倒空间) rg_reciprocal	22.07 Å
I(0) (倒空间) i0_reciprocal	30300000.0000
解质量估计 total_estimate	0.9021
解质量评级 solution_quality	EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	27.0 Å
偏度 Skewness skewness	0.199
峰度 Kurtosis kurtosis	-0.432
角度范围 angular_range	— – 0.3600 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	5369000.0000
实空间数据点数 n_real_points	68
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.910; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.996

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5. 晶体学与实验 5. Crystallography & Experiment

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6. 实体与聚合物信息 Entities & Polymers (5)

实体 1 Entity 1 polymer

描述 description	Beta-secretase 1
分子量 formula_weight	45435.0 kDa
EC 编号 ec_number	3.4.23.46
来源方法 src_method	man
拷贝数 entity_count	1

聚合物 Polymer

聚合物类型 type	polypeptide(L)
链编号 strand_id	A
原子数 atom_count	3275

GPDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDES

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

实体 2 Entity 2 non-polymer

描述 description	IODIDE ION
分子量 formula_weight	126.9 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 3 Entity 3 non-polymer

描述 description	GLYCEROL
分子量 formula_weight	92.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 4 Entity 4 non-polymer

描述 description	4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide
分子量 formula_weight	348.9 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 5 Entity 5 water

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	260

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7. 折叠分类 (SCOP + CATH) 3 domains

SCOP 2.08 (1 domains)

结构域编号 domain_id	d3mska_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.50 — Acid proteases
超家族 Superfamily superfamily	b.50.1 — Acid proteases
家族 Family family	b.50.1.2 — Pepsin-like

CATH v4.4 (2 domains)

结构域编号 domain_id	3mskA01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	70 — Cathepsin D, subunit A; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Acid Proteases

结构域编号 domain_id	3mskA02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	70 — Cathepsin D, subunit A; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Acid Proteases

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8. 引用文献 (1)

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晶胞边长 a length_a	102.510 Å
晶胞边长 b length_b	102.510 Å
晶胞边长 c length_c	170.528 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	90.00 °
晶胞夹角 γ angle_gamma	120.00 °
晶胞分子数 Z z_pdb	12

空间群 space_group	P 61 2 2
空间群编号 int_tables_number	178
晶系 crystal_system	—

分辨率 resolution	2.000 Å
最低分辨率 resolution_low	49.090 Å
R 因子 r_factor	0.2250
R_work r_work	0.2230
R_free r_free	0.2640

fit	/app/data/saxs_computation/ms/3msk/3msk.fit
pddf	/app/data/pr_computation/ms/3msk/3msk.pr.out
profile	/app/data/saxs_computation/ms/3msk/3msk.dat