当前蛋白身份：P56817
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差异标签只比较当前检索结果；所有PDB和assembly原始记录仍分别保留。
相关结构差异明细
一行代表一个 PDB 条目中的一个 biological assembly；同一蛋白的多个单体会分别列出。
| PDB 条目 | 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 | 实验环境 | 结构质量 |
|---|---|---|---|---|---|---|---|
| 1FKN Structure of Beta-Secretase Complexed with Inhibitor 提交 2000-08-09 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 4 PDB 声明：tetrameric（4） 与蛋白数一致 |
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 | Assembly 2 蛋白异源复合物 异源复合物；蛋白 × 4 PDB 声明：tetrameric（4） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 4 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 3 蛋白异源复合物 异源复合物；蛋白 × 4 PDB 声明：tetrameric（4） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 3 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 4 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 4 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 3 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 3 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 4 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 4 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 4 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 |
| 3MSK Fragment Based Discovery and Optimisation of BACE-1 Inhibitors 提交 2010-04-29 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
48–453（406 aa）
片段：UNP RESIDUES 48-453
|
未记录 | 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 |
| 3MSL Fragment Based Discovery and Optimisation of BACE-1 Inhibitors 提交 2010-04-29 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 4 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 4 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 3 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白异源复合物 异源复合物；蛋白 × 4 PDB 声明：tetrameric（4） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 4 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 4 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 4 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 3 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 3 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 3 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 |