当前蛋白身份：P00797
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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 |
|---|---|---|---|---|---|---|---|
| 1BBS X-RAY ANALYSES OF PEPTIDE INHIBITOR COMPLEXES DEFINE THE STRUCTURAL BASIS OF SPECIFICITY FOR HUMAN AND MOUSE RENINS 提交 1992-05-21 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | 未记录非水小分子 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.80 Å |
| 1BBS X-RAY ANALYSES OF PEPTIDE INHIBITOR COMPLEXES DEFINE THE STRUCTURAL BASIS OF SPECIFICITY FOR HUMAN AND MOUSE RENINS 提交 1992-05-21 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | 未记录非水小分子 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.80 Å |
| 1BBS X-RAY ANALYSES OF PEPTIDE INHIBITOR COMPLEXES DEFINE THE STRUCTURAL BASIS OF SPECIFICITY FOR HUMAN AND MOUSE RENINS 提交 1992-05-21 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | 未记录非水小分子 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.80 Å |
| 1BBS X-RAY ANALYSES OF PEPTIDE INHIBITOR COMPLEXES DEFINE THE STRUCTURAL BASIS OF SPECIFICITY FOR HUMAN AND MOUSE RENINS 提交 1992-05-21 | Assembly 4 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | 未记录非水小分子 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.80 Å |
| 1BIL CRYSTALLOGRAPHIC STUDIES ON THE BINDING MODES OF P2-P3 BUTANEDIAMIDE RENIN INHIBITORS 提交 1995-09-27 | 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
70–406（337 aa）
链 B
70–406（337 aa）
|
未记录 | 0IU (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(d imethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide × 2 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.40 Å |
| 1BIM CRYSTALLOGRAPHIC STUDIES ON THE BINDING MODES OF P2-P3 BUTANEDIAMIDE RENIN INHIBITORS 提交 1995-09-27 | 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
70–406（337 aa）
链 B
70–406（337 aa）
|
未记录 | 0QB (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-{(1S,2S)-1-(cyclohexylmethyl)-2-hydroxy-2-[(3R)-1,5,5-trimethyl-2-oxopyrrolidin-3-yl]ethyl}-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide × 2 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.80 Å |
| 1HRN HIGH RESOLUTION CRYSTAL STRUCTURES OF RECOMBINANT HUMAN RENIN IN COMPLEX WITH POLYHYDROXYMONOAMIDE INHIBITORS 提交 1995-03-31 | 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
70–406（337 aa）
链 B
70–406（337 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 03D (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide × 2 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 1.80 Å |
| 1RNE THE CRYSTAL STRUCTURE OF RECOMBINANT GLYCOSYLATED HUMAN RENIN ALONE AND IN COMPLEX WITH A TRANSITION STATE ANALOG INHIBITOR 提交 1991-12-12 | 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
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 C60 [[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2-PROPYL]-CARBONYL-HISTIDYL]-AMINO-[CYCLOHEXYLMETHYL]-[2-HYDROXY-4-ISOPROPYL]-PENTAN-5-OIC ACID BUTYLAMIDE × 2 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.40 Å |
| 2BKS crystal structure of Renin-PF00074777 complex 提交 2005-02-18 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | 未记录非水小分子 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 6；pH 6.00
|
分辨率 2.20 Å R-free 0.284 |
| 2BKS crystal structure of Renin-PF00074777 complex 提交 2005-02-18 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | PZ1 (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 6；pH 6.00
|
分辨率 2.20 Å R-free 0.284 |
| 2BKT crystal structure of renin-pf00257567 complex 提交 2005-02-18 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | RPF 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.30 Å R-free 0.291 |
| 2BKT crystal structure of renin-pf00257567 complex 提交 2005-02-18 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | RPF 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.30 Å R-free 0.291 |
| 2FS4 Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring 提交 2006-01-20 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
74–406（333 aa）
|
未记录 | 未记录非水小分子 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.20 Å R-free 0.284 |
| 2FS4 Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring 提交 2006-01-20 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | PZ1 (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.20 Å R-free 0.284 |
| 2FS4 Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring 提交 2006-01-20 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
74–406（333 aa）
链 B
74–406（333 aa）
|
未记录 | PZ1 (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE × 3 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.20 Å R-free 0.284 |
| 2FS4 Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring 提交 2006-01-20 | Assembly 4 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | PZ1 (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE × 3 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.20 Å R-free 0.284 |
| 2FS4 Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring 提交 2006-01-20 | Assembly 5 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 A
74–406（333 aa）
|
未记录 | 未记录非水小分子 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.20 Å R-free 0.284 |
| 2G1N Ketopiperazine-based renin inhibitors: Optimization of the "C" ring 提交 2006-02-14 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 1IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.90 Å R-free 0.285 |
| 2G1N Ketopiperazine-based renin inhibitors: Optimization of the "C" ring 提交 2006-02-14 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 1IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.90 Å R-free 0.285 |
| 2G1O Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-14 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.70 Å R-free 0.251 |
| 2G1O Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-14 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.70 Å R-free 0.251 |
| 2G1O Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-14 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
74–406（333 aa）
链 B
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE × 6 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.70 Å R-free 0.251 |
| 2G1O Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-14 | Assembly 4 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE × 3 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.70 Å R-free 0.251 |
| 2G1O Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-14 | Assembly 5 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 A
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE × 3 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.70 Å R-free 0.251 |
| 2G1R Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring 提交 2006-02-14 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.42 Å R-free 0.240 |
| 2G1R Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring 提交 2006-02-14 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.42 Å R-free 0.240 |
| 2G1R Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring 提交 2006-02-14 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
74–406（333 aa）
链 B
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 3IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE × 6 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.42 Å R-free 0.240 |
| 2G1S Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring 提交 2006-02-14 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 4IG (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.50 Å R-free 0.252 |
| 2G1S Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring 提交 2006-02-14 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 4IG (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.50 Å R-free 0.252 |
| 2G1Y Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.50 Å R-free 0.252 |
| 2G1Y Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.50 Å R-free 0.252 |
| 2G1Y Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
74–406（333 aa）
链 B
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE × 6 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.50 Å R-free 0.252 |
| 2G1Y Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 4 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE × 3 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.50 Å R-free 0.252 |
| 2G1Y Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 5 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 A
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE × 3 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.50 Å R-free 0.252 |
| 2G20 Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring 提交 2006-02-15 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
74–406（333 aa）
|
未记录 | L1A N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.40 Å R-free 0.260 |
| 2G20 Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring 提交 2006-02-15 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | L1A N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.40 Å R-free 0.260 |
| 2G20 Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring 提交 2006-02-15 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
74–406（333 aa）
链 B
74–406（333 aa）
|
未记录 | L1A N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE × 6 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.40 Å R-free 0.260 |
| 2G21 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
74–406（333 aa）
|
未记录 | L1B 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPYL)QUINOLINIUM × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.20 Å R-free 0.260 |
| 2G21 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | L1B 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPYL)QUINOLINIUM × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.20 Å R-free 0.260 |
| 2G22 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 6IG 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.50 Å R-free 0.256 |
| 2G22 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 6IG 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.50 Å R-free 0.256 |
| 2G22 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 6IG 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE × 3 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.50 Å R-free 0.256 |
| 2G24 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
74–406（333 aa）
|
未记录 | 7IG 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 1.90 Å R-free 0.270 |
| 2G24 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | 未记录非水小分子 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 1.90 Å R-free 0.270 |
| 2G24 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
74–406（333 aa）
链 B
74–406（333 aa）
|
未记录 | 7IG 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE × 3 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 1.90 Å R-free 0.270 |
| 2G24 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 4 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | 未记录非水小分子 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 1.90 Å R-free 0.270 |
| 2G26 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
74–406（333 aa）
|
未记录 | 未记录非水小分子 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.10 Å R-free 0.280 |
| 2G26 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | 3LG (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.10 Å R-free 0.280 |
| 2G26 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
74–406（333 aa）
链 B
74–406（333 aa）
|
未记录 | 3LG (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID × 3 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.10 Å R-free 0.280 |
| 2G26 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 4 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | 3LG (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID × 3 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.10 Å R-free 0.280 |
| 2G27 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
74–406（333 aa）
|
未记录 | 4LG METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETATE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.90 Å R-free 0.310 |
| 2G27 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | 4LG METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETATE × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.90 Å R-free 0.310 |
| 2G27 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring 提交 2006-02-15 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 B
74–406（333 aa）
|
未记录 | 4LG METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETATE × 3 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.90 Å R-free 0.310 |
| 2I4Q Human renin/PF02342674 complex 提交 2006-08-22 | 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
71–406（336 aa）
链 B
71–406（336 aa）
|
未记录 | UA4 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE × 2 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.30 Å R-free 0.261 |
| 2IKO Crystal Structure of Human Renin Complexed with Inhibitor 提交 2006-10-02 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | 7IG 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；10-20% PEG 3350, 50 mM sodium citrate pH 4.5, 0.6 M NaCl. Renin concentration 8-12 mg/mL., VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 1.90 Å R-free 0.229 |
| 2IKU Crystal Structure of Human Renin Complexed with Inhibitors 提交 2006-10-02 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | LIY 6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE × 6 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；10-20% PEG 3350, 50 mM sodium citrate pH 4.5, 0.6 M NaCl., VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
分辨率 2.60 Å R-free 0.256 |
| 2IL2 Crystal Structure of Human Renin Complexed with Inhibitor 提交 2006-10-02 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | LIX N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2-DIMETHYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL]PYRIMIDIN-4-YL}AMINO)ETHYL]NAPHTHALENE-2-SULFONAMIDE × 6 CIT CITRIC ACID × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；10-20 % PEG 3350, 50 mM sodium citrate pH 4.5, 0.6 M NaCl., VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
分辨率 2.24 Å R-free 0.242 |
| 2REN STRUCTURE OF RECOMBINANT HUMAN RENIN, A TARGET FOR CARDIOVASCULAR-ACTIVE DRUGS, AT 2.5 ANGSTROMS RESOLUTION 提交 1992-02-05 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.50 Å |
| 2V0Z Crystal Structure of Renin with Inhibitor 10 (Aliskiren) 提交 2007-05-21 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 C
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 C41 ALISKIREN × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 3；pH 3.00
|
分辨率 2.20 Å R-free 0.266 |
| 2V0Z Crystal Structure of Renin with Inhibitor 10 (Aliskiren) 提交 2007-05-21 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 O
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 C41 ALISKIREN × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 3；pH 3.00
|
分辨率 2.20 Å R-free 0.266 |
| 2V10 Crystal Structure of Renin with Inhibitor 9 提交 2007-05-21 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 C
67–406（340 aa）
|
未记录 | C61 (2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 4.5；pH 4.50
|
分辨率 3.10 Å |
| 2V10 Crystal Structure of Renin with Inhibitor 9 提交 2007-05-21 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 O
67–406（340 aa）
|
未记录 | C61 (2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 4.5；pH 4.50
|
分辨率 3.10 Å |
| 2V11 Crystal Structure of Renin with Inhibitor 6 提交 2007-05-21 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 C
67–406（340 aa）
|
未记录 | C80 (2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 3；pH 3.00
|
分辨率 3.10 Å |
| 2V11 Crystal Structure of Renin with Inhibitor 6 提交 2007-05-21 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 O
67–406（340 aa）
|
未记录 | C80 (2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 3；pH 3.00
|
分辨率 3.10 Å |
| 2V12 Crystal Structure of Renin with Inhibitor 8 提交 2007-05-21 | 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 C
67–406（340 aa）
链 O
67–406（340 aa）
|
未记录 | C39 N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-METHYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 4.5；pH 4.50
|
分辨率 3.20 Å |
| 2V12 Crystal Structure of Renin with Inhibitor 8 提交 2007-05-21 | 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 C
67–406（340 aa）
链 O
67–406（340 aa）
|
未记录 | C39 N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-METHYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 4.5；pH 4.50
|
分辨率 3.20 Å |
| 2V13 Crystal Structure of Renin with Inhibitor 7 提交 2007-05-21 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | C40 N-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 3；pH 3
|
分辨率 2.80 Å |
| 2V16 Crystal Structure of Renin with Inhibitor 3 提交 2007-05-22 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 C
67–406（340 aa）
链 O
67–406（340 aa）
|
未记录 | C47 METHYL (3R)-1-[(5S,6S,8R)-5-AMINO-9-BUTYLAMINO-6-HYDROXY-3,3,8-TRIMETHYL-9-OXO-NONANOYL]-3,4-DIHYDRO-2H-QUINOLINE-3-CARBOXYLATE × 6 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 4.5；pH 4.5
|
分辨率 2.80 Å |
| 2X0B Crystal structure of human angiotensinogen complexed with renin 提交 2009-12-08 | 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 E
24–406（383 aa）
|
未记录 | 未记录非水小分子 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 6；1.6-2.2M AS, 0.1M MES, PH6
|
分辨率 4.33 Å R-free 0.334 |
| 2X0B Crystal structure of human angiotensinogen complexed with renin 提交 2009-12-08 | 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 C
24–406（383 aa）
|
未记录 | 未记录非水小分子 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 6；1.6-2.2M AS, 0.1M MES, PH6
|
分辨率 4.33 Å R-free 0.334 |
| 2X0B Crystal structure of human angiotensinogen complexed with renin 提交 2009-12-08 | 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 A
24–406（383 aa）
|
未记录 | 未记录非水小分子 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 6；1.6-2.2M AS, 0.1M MES, PH6
|
分辨率 4.33 Å R-free 0.334 |
| 2X0B Crystal structure of human angiotensinogen complexed with renin 提交 2009-12-08 | 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 G
24–406（383 aa）
|
未记录 | 未记录非水小分子 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 6；1.6-2.2M AS, 0.1M MES, PH6
|
分辨率 4.33 Å R-free 0.334 |
| 3D91 Human renin in complex with remikiren 提交 2008-05-26 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | REM Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-L-histidinamide × 1 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；26% PEG4000, 0.6M NaCl, 0.1M Citrate , pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.20 Å R-free 0.301 |
| 3D91 Human renin in complex with remikiren 提交 2008-05-26 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | REM Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-L-histidinamide × 1 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；26% PEG4000, 0.6M NaCl, 0.1M Citrate , pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.20 Å R-free 0.301 |
| 3D91 Human renin in complex with remikiren 提交 2008-05-26 | 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
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | REM Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-L-histidinamide × 2 DMS DIMETHYL SULFOXIDE × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；26% PEG4000, 0.6M NaCl, 0.1M Citrate , pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.20 Å R-free 0.301 |
| 3G6Z Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors 提交 2009-02-09 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | A7T (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.00 Å R-free 0.258 |
| 3G6Z Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors 提交 2009-02-09 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | A7T (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.00 Å R-free 0.258 |
| 3G6Z Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors 提交 2009-02-09 | 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
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | A7T (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 | X-RAY DIFFRACTION | mmCIF 未提供已读取条件 | 分辨率 2.00 Å R-free 0.258 |
| 3G70 Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors 提交 2009-02-09 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | A5T (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；25-30% PEG 4000, 0.6M NaCl, 0.1M Citrate(pH 4-5), VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.00 Å R-free 0.263 |
| 3G70 Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors 提交 2009-02-09 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | A5T (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；25-30% PEG 4000, 0.6M NaCl, 0.1M Citrate(pH 4-5), VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.00 Å R-free 0.263 |
| 3G70 Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors 提交 2009-02-09 | 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
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | A5T (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；25-30% PEG 4000, 0.6M NaCl, 0.1M Citrate(pH 4-5), VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.00 Å R-free 0.263 |
| 3G72 Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors 提交 2009-02-09 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | DMS DIMETHYL SULFOXIDE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 A6T (1S,5R)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.90 Å R-free 0.235 |
| 3G72 Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors 提交 2009-02-09 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | DMS DIMETHYL SULFOXIDE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 A6T (1S,5R)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.90 Å R-free 0.235 |
| 3G72 Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors 提交 2009-02-09 | 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
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | DMS DIMETHYL SULFOXIDE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 A6T (1S,5R)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.90 Å R-free 0.235 |
| 3GW5 Crystal structure of human renin complexed with a novel inhibitor 提交 2009-03-31 | Assembly 1 其他组合 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
70–406（337 aa）
|
未记录 | 72X (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide × 1 GOL GLYCEROL × 4 CL CHLORIDE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；278 K；0.1 M Tris-HCl, pH 7-8, 0.2 M (NH4)2SO4, 18-26% PEG3550, 5 mg/ml renin, 1 mM inhibitor , VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
分辨率 2.00 Å R-free 0.256 |
| 3GW5 Crystal structure of human renin complexed with a novel inhibitor 提交 2009-03-31 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
70–406（337 aa）
|
未记录 | 72X (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide × 1 GOL GLYCEROL × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；278 K；0.1 M Tris-HCl, pH 7-8, 0.2 M (NH4)2SO4, 18-26% PEG3550, 5 mg/ml renin, 1 mM inhibitor , VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
分辨率 2.00 Å R-free 0.256 |
| 3K1W New Classes of Potent and Bioavailable Human Renin Inhibitors 提交 2009-09-29 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | BFX 4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-chlorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3-carboxamide × 1 FMT FORMIC ACID × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；20-30% PEG 4000, 0.6M KCl, 0.1M NaCitrate buffer, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.50 Å R-free 0.233 |
| 3K1W New Classes of Potent and Bioavailable Human Renin Inhibitors 提交 2009-09-29 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | BFX 4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-chlorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3-carboxamide × 1 FMT FORMIC ACID × 1 CL CHLORIDE ION × 1 HSQ 2-acetylamino-2-deoxy-alpha-L-idopyranose × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；20-30% PEG 4000, 0.6M KCl, 0.1M NaCitrate buffer, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.50 Å R-free 0.233 |
| 3K1W New Classes of Potent and Bioavailable Human Renin Inhibitors 提交 2009-09-29 | 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
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | BFX 4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-chlorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3-carboxamide × 2 FMT FORMIC ACID × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CL CHLORIDE ION × 1 HSQ 2-acetylamino-2-deoxy-alpha-L-idopyranose × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；20-30% PEG 4000, 0.6M KCl, 0.1M NaCitrate buffer, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.50 Å R-free 0.233 |
| 3KM4 Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors 提交 2009-11-09 | Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 A
70–406（337 aa）
链 B
70–406（337 aa）
|
未记录 | 22X (3R)-3-[(1S)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide × 4 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；278 K；0.1M Tris-HCl pH=7.0-8.0, 0.2M (NH4)2SO4, 18-26%(w/v) PEG3350, 5mg/ml Renin, 1mM Inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
分辨率 1.90 Å R-free 0.261 |
| 3O9L Design and optimisation of new piperidines as renin inhibitors 提交 2010-08-04 | 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
67–232（166 aa）
片段：unp residues 67-232
链 B
237–406（170 aa）
片段：unp residues 237-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 LPN (3R,4S)-N-[2-chloro-5-(3-methoxypropyl)benzyl]-N-cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}piperidine-3-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；20-30% PEG 4000
0.6M KCL or NaCl, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.40 Å R-free 0.307 |
| 3O9L Design and optimisation of new piperidines as renin inhibitors 提交 2010-08-04 | 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 C
67–232（166 aa）
片段：unp residues 67-232
链 D
237–406（170 aa）
片段：unp residues 237-406
|
未记录 | LPN (3R,4S)-N-[2-chloro-5-(3-methoxypropyl)benzyl]-N-cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}piperidine-3-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；20-30% PEG 4000
0.6M KCL or NaCl, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.40 Å R-free 0.307 |
| 3OAD Design and optimization of new piperidines as renin inhibitors 提交 2010-08-05 | 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
67–232（166 aa）
片段：UNP RESIDUE 67-232
链 B
237–406（170 aa）
片段：UNP RESIDUE 237-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 LPO (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.75；20-30% PEG 4000
0.6M KCl or NaCl, pH 4.75, VAPOR DIFFUSION, SITTING DROP
|
分辨率 2.17 Å R-free 0.291 |
| 3OAD Design and optimization of new piperidines as renin inhibitors 提交 2010-08-05 | 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 C
67–232（166 aa）
片段：UNP RESIDUE 67-232
链 D
237–406（170 aa）
片段：UNP RESIDUE 237-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 LPO (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.75；20-30% PEG 4000
0.6M KCl or NaCl, pH 4.75, VAPOR DIFFUSION, SITTING DROP
|
分辨率 2.17 Å R-free 0.291 |
| 3OAG Design and optimization of new piperidines as renin inhibitors 提交 2010-08-05 | 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
67–232（166 aa）
片段：Renin (unp residue 67-232)
链 B
237–406（170 aa）
片段：Renin (unp residue 237-406)
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 LPQ (3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}piperidine-3-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；20-30% PEG4000
0.6M KCl or NaCl, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.30 Å R-free 0.259 |
| 3OAG Design and optimization of new piperidines as renin inhibitors 提交 2010-08-05 | 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 C
67–232（166 aa）
片段：Renin (unp residue 67-232)
链 D
237–406（170 aa）
片段：Renin (unp residue 237-406)
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 LPQ (3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}piperidine-3-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；20-30% PEG4000
0.6M KCl or NaCl, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.30 Å R-free 0.259 |
| 3OOT Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes 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
67–406（340 aa）
片段：unp residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 SSR 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indol-5-ol × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE PH=4.5, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
分辨率 2.55 Å R-free 0.220 |
| 3OOT Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes 提交 2010-08-31 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：unp residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 SSR 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indol-5-ol × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE PH=4.5, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
分辨率 2.55 Å R-free 0.220 |
| 3OQF Crystal Structure Analysis of Renin-indole-piperazine inhibitor complexes 提交 2010-09-03 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：unp residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 S51 2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE PH=4.5, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
分辨率 2.78 Å R-free 0.201 |
| 3OQF Crystal Structure Analysis of Renin-indole-piperazine inhibitor complexes 提交 2010-09-03 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：unp residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 S51 2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE PH=4.5, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
分辨率 2.78 Å R-free 0.201 |
| 3OQK Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes 提交 2010-09-03 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：unp residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 S52 2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 4.5；298 K；0.05M CITRATE PH=4.5, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOUR DIFFUSION, HANGING DROP, hanging drop, temperature 298K
|
分辨率 2.90 Å R-free 0.253 |
| 3OQK Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes 提交 2010-09-03 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：unp residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 S52 2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 4.5；298 K；0.05M CITRATE PH=4.5, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOUR DIFFUSION, HANGING DROP, hanging drop, temperature 298K
|
分辨率 2.90 Å R-free 0.253 |
| 3OWN Potent macrocyclic renin inhibitors 提交 2010-09-20 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | ACT ACETATE ION × 3 NA SODIUM ION × 2 3OX (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4R,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION；299 K；vapor diffusion, temperature 299K
|
分辨率 2.00 Å R-free 0.254 |
| 3OWN Potent macrocyclic renin inhibitors 提交 2010-09-20 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | 3OW (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4S,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION；299 K；vapor diffusion, temperature 299K
|
分辨率 2.00 Å R-free 0.254 |
| 3OWN Potent macrocyclic renin inhibitors 提交 2010-09-20 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | ACT ACETATE ION × 9 NA SODIUM ION × 6 3OX (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4R,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION；299 K；vapor diffusion, temperature 299K
|
分辨率 2.00 Å R-free 0.254 |
| 3OWN Potent macrocyclic renin inhibitors 提交 2010-09-20 | Assembly 4 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | 3OW (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4S,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION；299 K；vapor diffusion, temperature 299K
|
分辨率 2.00 Å R-free 0.254 |
| 3OWN Potent macrocyclic renin inhibitors 提交 2010-09-20 | Assembly 5 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：UNP residues 67-406
链 B
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | ACT ACETATE ION × 9 NA SODIUM ION × 6 3OX (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4R,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide × 3 3OW (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4S,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION；299 K；vapor diffusion, temperature 299K
|
分辨率 2.00 Å R-free 0.254 |
| 3Q3T Alkyl Amine Renin Inhibitors: Filling S1 from S3 提交 2010-12-22 | Assembly 1 其他组合 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | RX0 [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone × 1 GOL GLYCEROL × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
HANGING DROP；278 K；0.1 M Tris-HCl, 0.2 M ammonium sulfate, 18-26% w/v PEG3550, 5 mg/mL renin, 1 mm inhibitor, pH 7.0-8.0, HANGING DROP, temperature 278K
|
分辨率 2.60 Å R-free 0.268 |
| 3Q3T Alkyl Amine Renin Inhibitors: Filling S1 from S3 提交 2010-12-22 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | RX0 [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
HANGING DROP；278 K；0.1 M Tris-HCl, 0.2 M ammonium sulfate, 18-26% w/v PEG3550, 5 mg/mL renin, 1 mm inhibitor, pH 7.0-8.0, HANGING DROP, temperature 278K
|
分辨率 2.60 Å R-free 0.268 |
| 3Q4B Clinically Useful Alkyl Amine Renin Inhibitors 提交 2010-12-23 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CL CHLORIDE ION × 4 RX5 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl] methoxy}ethyl)carbamate × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；278 K；0.1 M Tris-HCl, 0.2 M ammonium sulfate, 18-26% w/v PEG3350, 5 mg/ml renin, 1 mM inhibitor, pH 7.0-8.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
分辨率 2.19 Å R-free 0.263 |
| 3Q4B Clinically Useful Alkyl Amine Renin Inhibitors 提交 2010-12-23 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：UNP residues 70-406
|
未记录 | CL CHLORIDE ION × 2 RX5 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl] methoxy}ethyl)carbamate × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；278 K；0.1 M Tris-HCl, 0.2 M ammonium sulfate, 18-26% w/v PEG3350, 5 mg/ml renin, 1 mM inhibitor, pH 7.0-8.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
分辨率 2.19 Å R-free 0.263 |
| 3Q5H Clinically Useful Alkyl Amine Renin Inhibitors 提交 2010-12-28 | Assembly 1 其他组合 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | CL CHLORIDE ION × 4 RX6 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；278 K；0.1 M Tris-HCl, 0.2 M ammonium sulfate, 18-26% PEG3550, 5 mg/mL renin, 1 mm inhibitor, pH 7.0-8.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
分辨率 2.16 Å R-free 0.268 |
| 3Q5H Clinically Useful Alkyl Amine Renin Inhibitors 提交 2010-12-28 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | CL CHLORIDE ION × 2 RX6 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；278 K；0.1 M Tris-HCl, 0.2 M ammonium sulfate, 18-26% PEG3550, 5 mg/mL renin, 1 mm inhibitor, pH 7.0-8.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
分辨率 2.16 Å R-free 0.268 |
| 3SFC Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin Inhibitors 提交 2011-06-13 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：unp residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 GOL GLYCEROL × 3 S53 [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOUR DIFFUSION, HANGING DROP, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 4.5
|
分辨率 2.10 Å R-free 0.243 |
| 3SFC Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin Inhibitors 提交 2011-06-13 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：unp residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 GOL GLYCEROL × 1 S53 [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOUR DIFFUSION, HANGING DROP, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 4.5
|
分辨率 2.10 Å R-free 0.243 |
| 3SFC Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin Inhibitors 提交 2011-06-13 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：unp residues 67-406
链 B
67–406（340 aa）
片段：unp residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 GOL GLYCEROL × 12 S53 [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone × 9 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOUR DIFFUSION, HANGING DROP, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 4.5
|
分辨率 2.10 Å R-free 0.243 |
| 3SFC Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin Inhibitors 提交 2011-06-13 | Assembly 4 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：unp residues 67-406
链 B
67–406（340 aa）
片段：unp residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 GOL GLYCEROL × 12 S53 [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone × 9 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOUR DIFFUSION, HANGING DROP, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 4.5
|
分辨率 2.10 Å R-free 0.243 |
| 3SFC Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin Inhibitors 提交 2011-06-13 | Assembly 5 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：unp residues 67-406
链 B
67–406（340 aa）
片段：unp residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 GOL GLYCEROL × 12 S53 [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone × 9 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOUR DIFFUSION, HANGING DROP, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 4.5
|
分辨率 2.10 Å R-free 0.243 |
| 3VCM Crystal structure of human prorenin 提交 2012-01-04 | 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
67–406（340 aa）
片段：renin (UNP residues 67-406)
链 P
24–66（43 aa）
片段：activation peptide (UNP residues 24-66)
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；1.5 M sodium malonate, 0.1 M Bis-Tris-propane, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
分辨率 2.93 Å R-free 0.248 |
| 3VCM Crystal structure of human prorenin 提交 2012-01-04 | 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 B
67–406（340 aa）
片段：renin (UNP residues 67-406)
链 Q
24–66（43 aa）
片段：activation peptide (UNP residues 24-66)
|
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 7；298 K；1.5 M sodium malonate, 0.1 M Bis-Tris-propane, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
分辨率 2.93 Å R-free 0.248 |
| 3VSW Human renin in complex with compound 8 提交 2012-05-11 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 R31 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate (pH3.0-4.5), VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
分辨率 3.00 Å R-free 0.309 |
| 3VSW Human renin in complex with compound 8 提交 2012-05-11 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 R31 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate (pH3.0-4.5), VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
分辨率 3.00 Å R-free 0.309 |
| 3VSW Human renin in complex with compound 8 提交 2012-05-11 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 R31 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide × 6 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate (pH3.0-4.5), VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
分辨率 3.00 Å R-free 0.309 |
| 3VSW Human renin in complex with compound 8 提交 2012-05-11 | Assembly 4 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 R31 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate (pH3.0-4.5), VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
分辨率 3.00 Å R-free 0.309 |
| 3VSW Human renin in complex with compound 8 提交 2012-05-11 | Assembly 5 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 R31 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate (pH3.0-4.5), VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
分辨率 3.00 Å R-free 0.309 |
| 3VSX Human renin in complex with compound 18 提交 2012-05-11 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 R32 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG3 350, 0.6M NaCl, 0.1M citrate (pH 3.0-4.5), VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
分辨率 2.80 Å R-free 0.301 |
| 3VSX Human renin in complex with compound 18 提交 2012-05-11 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 R32 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG3 350, 0.6M NaCl, 0.1M citrate (pH 3.0-4.5), VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
分辨率 2.80 Å R-free 0.301 |
| 3VSX Human renin in complex with compound 18 提交 2012-05-11 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 R32 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide × 6 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG3 350, 0.6M NaCl, 0.1M citrate (pH 3.0-4.5), VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
分辨率 2.80 Å R-free 0.301 |
| 3VUC Human renin in complex with compound 5 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
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 HHE (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K
|
分辨率 2.60 Å R-free 0.243 |
| 3VUC Human renin in complex with compound 5 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
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 HHE (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K
|
分辨率 2.60 Å R-free 0.243 |
| 3VUC Human renin in complex with compound 5 提交 2012-06-26 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 HHE (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide × 6 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K
|
分辨率 2.60 Å R-free 0.243 |
| 3VYD Human renin in complex with inhibitor 6 提交 2012-09-24 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 VYD (3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K, VAPOR DIFFUSION, HANGING DROP
|
分辨率 2.81 Å R-free 0.282 |
| 3VYD Human renin in complex with inhibitor 6 提交 2012-09-24 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 VYD (3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K, VAPOR DIFFUSION, HANGING DROP
|
分辨率 2.81 Å R-free 0.282 |
| 3VYD Human renin in complex with inhibitor 6 提交 2012-09-24 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 VYD (3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide × 6 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K, VAPOR DIFFUSION, HANGING DROP
|
分辨率 2.81 Å R-free 0.282 |
| 3VYE Human renin in complex with inhibitor 7 提交 2012-09-24 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 VYE (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
分辨率 2.70 Å R-free 0.277 |
| 3VYE Human renin in complex with inhibitor 7 提交 2012-09-24 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 VYE (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
分辨率 2.70 Å R-free 0.277 |
| 3VYE Human renin in complex with inhibitor 7 提交 2012-09-24 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 VYE (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide × 6 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
分辨率 2.70 Å R-free 0.277 |
| 3VYF Human renin in complex with inhibitor 9 提交 2012-09-24 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 VYF (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K, VAPOR DIFFUSION, HANGING DROP
|
分辨率 2.80 Å R-free 0.266 |
| 3VYF Human renin in complex with inhibitor 9 提交 2012-09-24 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 VYF (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K, VAPOR DIFFUSION, HANGING DROP
|
分辨率 2.80 Å R-free 0.266 |
| 3VYF Human renin in complex with inhibitor 9 提交 2012-09-24 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 VYF (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide × 6 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K, VAPOR DIFFUSION, HANGING DROP
|
分辨率 2.80 Å R-free 0.266 |
| 4AMT Crystal structure at 2.6A of human prorenin 提交 2012-03-13 | Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 A
24–406（383 aa）
|
未记录 | SO4 SULFATE ION × 10 | X-RAY DIFFRACTION |
X-ray结晶条件
1.0 M LITHIUM SULFATE, 0.1 M CITRATE PH 5.6, 0.5 M AMMONIUM SULFATE
|
分辨率 2.60 Å R-free 0.300 |
| 4GJ5 Crystal structure of renin in complex with NVP-AMQ838 (compound 5) 提交 2012-08-09 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0LR (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.40 Å R-free 0.208 |
| 4GJ5 Crystal structure of renin in complex with NVP-AMQ838 (compound 5) 提交 2012-08-09 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0LR (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.40 Å R-free 0.208 |
| 4GJ6 Crystal structure of renin in complex with NVP-AYZ832 (compound 6a) 提交 2012-08-09 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0LS N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline × 2 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.58 Å R-free 0.221 |
| 4GJ6 Crystal structure of renin in complex with NVP-AYZ832 (compound 6a) 提交 2012-08-09 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0LS N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline × 2 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.58 Å R-free 0.221 |
| 4GJ7 Crystal structure of renin in complex with NVP-BCA079 (compound 12a) 提交 2012-08-09 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0LT N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.80 Å R-free 0.220 |
| 4GJ7 Crystal structure of renin in complex with NVP-BCA079 (compound 12a) 提交 2012-08-09 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0LT N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.80 Å R-free 0.220 |
| 4GJ8 Crystal structure of renin in complex with PKF909-724 (compound 3) 提交 2012-08-09 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0LU (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol × 2 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.50 Å R-free 0.217 |
| 4GJ8 Crystal structure of renin in complex with PKF909-724 (compound 3) 提交 2012-08-09 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 SO4 SULFATE ION × 1 0LW (2R)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.50 Å R-free 0.217 |
| 4GJ9 Crystal structure of renin in complex with GP055321 (compound 4) 提交 2012-08-09 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0M2 (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.60 Å R-free 0.226 |
| 4GJ9 Crystal structure of renin in complex with GP055321 (compound 4) 提交 2012-08-09 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0M2 (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.60 Å R-free 0.226 |
| 4GJA Crystal structure of renin in complex with NVP-AYL747 (compound 5) 提交 2012-08-09 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0M3 (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide × 1 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.60 Å R-free 0.230 |
| 4GJA Crystal structure of renin in complex with NVP-AYL747 (compound 5) 提交 2012-08-09 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0M3 (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.60 Å R-free 0.230 |
| 4GJB Crystal structure of renin in complex with NVP-BBV031 (compound 6) 提交 2012-08-09 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0ME (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.75 Å R-free 0.233 |
| 4GJB Crystal structure of renin in complex with NVP-BBV031 (compound 6) 提交 2012-08-09 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0ME (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.75 Å R-free 0.233 |
| 4GJC Crystal structure of renin in complex with NVP-BCH965 (compound 9) 提交 2012-08-09 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0MJ (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide × 1 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.40 Å R-free 0.222 |
| 4GJC Crystal structure of renin in complex with NVP-BCH965 (compound 9) 提交 2012-08-09 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0MJ (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.40 Å R-free 0.222 |
| 4GJD Crystal structure of renin in complex with NVP-BGQ311 (compound 12) 提交 2012-08-09 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0N0 (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.65 Å R-free 0.225 |
| 4GJD Crystal structure of renin in complex with NVP-BGQ311 (compound 12) 提交 2012-08-09 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：UNP residues 67-406
|
未记录 | 0N0 (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.65 Å R-free 0.225 |
| 4PYV Crystal structure of renin in complex with compound4 提交 2014-03-28 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
片段：UNP RESIDUES 67-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 2XF tert-butyl {(3S,5R)-5-[cyclopropyl(2,3-dichlorobenzyl)carbamoyl]piperidin-3-yl}carbamate × 1 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；REMARK: HANGING DROP, VAPOR DIFFUSION, 20 DEG C, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 31.7 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 18% PEG4000, 50 MM NACITRATE PH 4.5, 400 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM INHIBITOR AND 10% DMSO FOR 30 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL., VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
分辨率 2.65 Å R-free 0.241 |
| 4PYV Crystal structure of renin in complex with compound4 提交 2014-03-28 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
片段：UNP RESIDUES 67-406
|
未记录 | 2XF tert-butyl {(3S,5R)-5-[cyclopropyl(2,3-dichlorobenzyl)carbamoyl]piperidin-3-yl}carbamate × 1 DMS DIMETHYL SULFOXIDE × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；REMARK: HANGING DROP, VAPOR DIFFUSION, 20 DEG C, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 31.7 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 18% PEG4000, 50 MM NACITRATE PH 4.5, 400 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM INHIBITOR AND 10% DMSO FOR 30 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL., VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
分辨率 2.65 Å R-free 0.241 |
| 4Q1N Structure-based design of 4-hydroxy-3,5-substituted piperidines as direct renin inhibitors 提交 2014-04-04 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | DMS DIMETHYL SULFOXIDE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 PO4 PHOSPHATE ION × 1 2Y9 (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；20% PEG 4000, 0.6 M NaCl, 0.05M sodium citrate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
分辨率 2.09 Å R-free 0.189 |
| 4Q1N Structure-based design of 4-hydroxy-3,5-substituted piperidines as direct renin inhibitors 提交 2014-04-04 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | DMS DIMETHYL SULFOXIDE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 2Y9 (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；20% PEG 4000, 0.6 M NaCl, 0.05M sodium citrate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
分辨率 2.09 Å R-free 0.189 |
| 4Q1N Structure-based design of 4-hydroxy-3,5-substituted piperidines as direct renin inhibitors 提交 2014-04-04 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | DMS DIMETHYL SULFOXIDE × 9 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 PO4 PHOSPHATE ION × 3 2Y9 (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide × 6 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；20% PEG 4000, 0.6 M NaCl, 0.05M sodium citrate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
分辨率 2.09 Å R-free 0.189 |
| 4RYC RENIN IN COMPLEXED WITH 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide INHIBITOR 提交 2014-12-15 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3ZK 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；HANGING DROP, VAPOR DIFFUSION, 20 DEG C, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 31.7 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 21% PEG4000, 50 MM NACITRATE PH 4.5, 600 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM COMPOUND AND 10% DMSO FOR 30 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.45 Å R-free 0.229 |
| 4RYC RENIN IN COMPLEXED WITH 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide INHIBITOR 提交 2014-12-15 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3ZK 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide × 1 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；HANGING DROP, VAPOR DIFFUSION, 20 DEG C, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 31.7 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 21% PEG4000, 50 MM NACITRATE PH 4.5, 600 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM COMPOUND AND 10% DMSO FOR 30 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.45 Å R-free 0.229 |
| 4RYC RENIN IN COMPLEXED WITH 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide INHIBITOR 提交 2014-12-15 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 3ZK 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide × 6 SO4 SULFATE ION × 3 DMS DIMETHYL SULFOXIDE × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；HANGING DROP, VAPOR DIFFUSION, 20 DEG C, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 31.7 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 21% PEG4000, 50 MM NACITRATE PH 4.5, 600 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM COMPOUND AND 10% DMSO FOR 30 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.45 Å R-free 0.229 |
| 4RYG RENIN IN COMPLEXED WITH N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide INHIBITOR 提交 2014-12-15 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3ZJ N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.4 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 18% PEG4000, 50 MM NACITRATE PH 4.0, 600 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM INHIBITOR 54 AND 10% DMSO FOR 20 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.65 Å R-free 0.223 |
| 4RYG RENIN IN COMPLEXED WITH N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide INHIBITOR 提交 2014-12-15 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3ZJ N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide × 1 DMS DIMETHYL SULFOXIDE × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.4 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 18% PEG4000, 50 MM NACITRATE PH 4.0, 600 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM INHIBITOR 54 AND 10% DMSO FOR 20 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.65 Å R-free 0.223 |
| 4RYG RENIN IN COMPLEXED WITH N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide INHIBITOR 提交 2014-12-15 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 3ZJ N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide × 6 SO4 SULFATE ION × 3 DMS DIMETHYL SULFOXIDE × 6 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.4 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 18% PEG4000, 50 MM NACITRATE PH 4.0, 600 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM INHIBITOR 54 AND 10% DMSO FOR 20 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.65 Å R-free 0.223 |
| 4RZ1 RENIN IN COMPLEXED WITH (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate INHIBITOR 提交 2014-12-18 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3ZN (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；REMARK: HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.4 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 21% PEG4000, 50 MM NACITRATE PH 4.0, 400 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM compound AND 10% DMSO FOR 20 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.60 Å R-free 0.227 |
| 4RZ1 RENIN IN COMPLEXED WITH (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate INHIBITOR 提交 2014-12-18 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3ZN (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate × 1 DMS DIMETHYL SULFOXIDE × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；REMARK: HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.4 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 21% PEG4000, 50 MM NACITRATE PH 4.0, 400 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM compound AND 10% DMSO FOR 20 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.60 Å R-free 0.227 |
| 4RZ1 RENIN IN COMPLEXED WITH (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate INHIBITOR 提交 2014-12-18 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 3ZN (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate × 6 SO4 SULFATE ION × 3 DMS DIMETHYL SULFOXIDE × 6 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；REMARK: HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.4 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 21% PEG4000, 50 MM NACITRATE PH 4.0, 400 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM compound AND 10% DMSO FOR 20 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 2.60 Å R-free 0.227 |
| 4S1G Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium 提交 2015-01-13 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 43T 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 5；295 K；17%PEG3350, 200mM NaCl
, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
分辨率 2.10 Å R-free 0.226 |
| 4S1G Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium 提交 2015-01-13 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 43T 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 5；295 K；17%PEG3350, 200mM NaCl
, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
分辨率 2.10 Å R-free 0.226 |
| 4S1G Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium 提交 2015-01-13 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 43T 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide × 6 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 5；295 K；17%PEG3350, 200mM NaCl
, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
分辨率 2.10 Å R-free 0.226 |
| 4XX3 Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium 提交 2015-01-29 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 70X N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；Reservoir 15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
分辨率 2.40 Å R-free 0.224 |
| 4XX3 Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium 提交 2015-01-29 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 70X N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；Reservoir 15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
分辨率 2.40 Å R-free 0.224 |
| 4XX3 Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium 提交 2015-01-29 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 70X N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide × 6 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；Reservoir 15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
分辨率 2.40 Å R-free 0.224 |
| 4XX3 Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium 提交 2015-01-29 | Assembly 4 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 70X N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；Reservoir 15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
分辨率 2.40 Å R-free 0.224 |
| 4XX3 Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium 提交 2015-01-29 | Assembly 5 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 70X N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；Reservoir 15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
分辨率 2.40 Å R-free 0.224 |
| 4XX4 Renin in complex with (4S)-4-isopropyl-4-methyl-6-oxo-1-(3-(2-oxo-4-phenylpyrrolidin-1-yl)benzyl)tetrahydropyrimidin-2(1H)-iminium 提交 2015-01-29 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 70Y (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
分辨率 2.40 Å R-free 0.229 |
| 4XX4 Renin in complex with (4S)-4-isopropyl-4-methyl-6-oxo-1-(3-(2-oxo-4-phenylpyrrolidin-1-yl)benzyl)tetrahydropyrimidin-2(1H)-iminium 提交 2015-01-29 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | 70Y (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
分辨率 2.40 Å R-free 0.229 |
| 4XX4 Renin in complex with (4S)-4-isopropyl-4-methyl-6-oxo-1-(3-(2-oxo-4-phenylpyrrolidin-1-yl)benzyl)tetrahydropyrimidin-2(1H)-iminium 提交 2015-01-29 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 70Y (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one × 6 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
分辨率 2.40 Å R-free 0.229 |
| 4XX4 Renin in complex with (4S)-4-isopropyl-4-methyl-6-oxo-1-(3-(2-oxo-4-phenylpyrrolidin-1-yl)benzyl)tetrahydropyrimidin-2(1H)-iminium 提交 2015-01-29 | Assembly 4 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 70Y (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
分辨率 2.40 Å R-free 0.229 |
| 4XX4 Renin in complex with (4S)-4-isopropyl-4-methyl-6-oxo-1-(3-(2-oxo-4-phenylpyrrolidin-1-yl)benzyl)tetrahydropyrimidin-2(1H)-iminium 提交 2015-01-29 | Assembly 5 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | 70Y (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；295 K；15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
分辨率 2.40 Å R-free 0.229 |
| 5KOQ Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor 提交 2016-07-01 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 6VR 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.6；293 K；23% PEG600, 100 mM citric acid
|
分辨率 2.70 Å R-free 0.252 |
| 5KOQ Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor 提交 2016-07-01 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 6VR 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide × 1 PEG DI(HYDROXYETHYL)ETHER × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.6；293 K；23% PEG600, 100 mM citric acid
|
分辨率 2.70 Å R-free 0.252 |
| 5KOQ Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor 提交 2016-07-01 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
70–406（337 aa）
片段：UNP residues 70-406
链 B
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 6VR 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide × 6 PEG DI(HYDROXYETHYL)ETHER × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.6；293 K；23% PEG600, 100 mM citric acid
|
分辨率 2.70 Å R-free 0.252 |
| 5KOS Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor 提交 2016-07-01 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 6VS 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 8 PEG DI(HYDROXYETHYL)ETHER × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 100 mM citrate, Buffer: 25 mM Tris pH 7.9, 150 mM NaCl, ligand was soaked for 18h at 5mM
|
分辨率 2.41 Å R-free 0.230 |
| 5KOS Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor 提交 2016-07-01 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 6VS 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 2 PEG DI(HYDROXYETHYL)ETHER × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 100 mM citrate, Buffer: 25 mM Tris pH 7.9, 150 mM NaCl, ligand was soaked for 18h at 5mM
|
分辨率 2.41 Å R-free 0.230 |
| 5KOS Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor 提交 2016-07-01 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
70–406（337 aa）
片段：UNP residues 70-406
链 B
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 6VS 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide × 6 DMS DIMETHYL SULFOXIDE × 30 PEG DI(HYDROXYETHYL)ETHER × 9 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 100 mM citrate, Buffer: 25 mM Tris pH 7.9, 150 mM NaCl, ligand was soaked for 18h at 5mM
|
分辨率 2.41 Å R-free 0.230 |
| 5KOT Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor 提交 2016-07-01 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 6VU 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide × 1 PGE TRIETHYLENE GLYCOL × 1 PEG DI(HYDROXYETHYL)ETHER × 3 DMS DIMETHYL SULFOXIDE × 8 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 100 mM citrate, Buffer: 25 mM Tris pH 7.9, 150 mM NaCl, Ligand was soaked for 18h at 2mM
|
分辨率 2.10 Å R-free 0.203 |
| 5KOT Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor 提交 2016-07-01 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 6VU 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide × 1 PGE TRIETHYLENE GLYCOL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 DMS DIMETHYL SULFOXIDE × 6 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 100 mM citrate, Buffer: 25 mM Tris pH 7.9, 150 mM NaCl, Ligand was soaked for 18h at 2mM
|
分辨率 2.10 Å R-free 0.203 |
| 5KOT Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor 提交 2016-07-01 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
70–406（337 aa）
片段：UNP residues 70-406
链 B
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 6VU 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide × 6 PGE TRIETHYLENE GLYCOL × 6 PEG DI(HYDROXYETHYL)ETHER × 12 DMS DIMETHYL SULFOXIDE × 42 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 100 mM citrate, Buffer: 25 mM Tris pH 7.9, 150 mM NaCl, Ligand was soaked for 18h at 2mM
|
分辨率 2.10 Å R-free 0.203 |
| 5SXN Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors 提交 2016-08-09 | Assembly 1 其他组合 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
68–406（339 aa）
|
未记录 | 74U N-[(furan-2-yl)methyl]-2-phenylquinazolin-4-amine × 1 PEG DI(HYDROXYETHYL)ETHER × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.10 Å R-free 0.233 |
| 5SXN Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors 提交 2016-08-09 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
68–406（339 aa）
|
未记录 | PEG DI(HYDROXYETHYL)ETHER × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 PGE TRIETHYLENE GLYCOL × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.10 Å R-free 0.233 |
| 5SXN Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors 提交 2016-08-09 | Assembly 3 其他组合 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
68–406（339 aa）
链 B
68–406（339 aa）
|
未记录 | 74U N-[(furan-2-yl)methyl]-2-phenylquinazolin-4-amine × 3 PEG DI(HYDROXYETHYL)ETHER × 6 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 PGE TRIETHYLENE GLYCOL × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.10 Å R-free 0.233 |
| 5SY2 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors 提交 2016-08-10 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 74V N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide × 1 PGE TRIETHYLENE GLYCOL × 1 DMS DIMETHYL SULFOXIDE × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.25 Å R-free 0.221 |
| 5SY2 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors 提交 2016-08-10 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 74V N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide × 1 1PE PENTAETHYLENE GLYCOL × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.25 Å R-free 0.221 |
| 5SY2 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors 提交 2016-08-10 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
67–406（340 aa）
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 74V N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide × 6 PGE TRIETHYLENE GLYCOL × 3 DMS DIMETHYL SULFOXIDE × 6 1PE PENTAETHYLENE GLYCOL × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.25 Å R-free 0.221 |
| 5SY3 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors 提交 2016-08-10 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
68–406（339 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 74Z N-[(furan-2-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine × 1 DMS DIMETHYL SULFOXIDE × 6 PEG DI(HYDROXYETHYL)ETHER × 1 1PE PENTAETHYLENE GLYCOL × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.30 Å R-free 0.237 |
| 5SY3 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors 提交 2016-08-10 | Assembly 2 其他组合 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
68–406（339 aa）
|
未记录 | DMS DIMETHYL SULFOXIDE × 6 PEG DI(HYDROXYETHYL)ETHER × 1 1PE PENTAETHYLENE GLYCOL × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.30 Å R-free 0.237 |
| 5SY3 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors 提交 2016-08-10 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 A
68–406（339 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 74Z N-[(furan-2-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine × 3 DMS DIMETHYL SULFOXIDE × 18 PEG DI(HYDROXYETHYL)ETHER × 3 1PE PENTAETHYLENE GLYCOL × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.30 Å R-free 0.237 |
| 5SZ9 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors 提交 2016-08-12 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
68–406（339 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 74Y (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone × 1 PEG DI(HYDROXYETHYL)ETHER × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.85 Å R-free 0.232 |
| 5SZ9 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors 提交 2016-08-12 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
68–406（339 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 74Y (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone × 1 PEG DI(HYDROXYETHYL)ETHER × 1 PGE TRIETHYLENE GLYCOL × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.85 Å R-free 0.232 |
| 5SZ9 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors 提交 2016-08-12 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
68–406（339 aa）
链 B
68–406（339 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 74Y (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone × 6 PEG DI(HYDROXYETHYL)ETHER × 12 PGE TRIETHYLENE GLYCOL × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.85 Å R-free 0.232 |
| 5T4S Novel Approach of Fragment-Based Lead Discovery applied to Renin Inhibitors 提交 2016-08-30 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
68–406（339 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 PG6 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE × 1 DMS DIMETHYL SULFOXIDE × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；26% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.64 Å R-free 0.258 |
| 5T4S Novel Approach of Fragment-Based Lead Discovery applied to Renin Inhibitors 提交 2016-08-30 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
68–406（339 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 77O 6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine × 1 PGE TRIETHYLENE GLYCOL × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；26% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.64 Å R-free 0.258 |
| 5T4S Novel Approach of Fragment-Based Lead Discovery applied to Renin Inhibitors 提交 2016-08-30 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
68–406（339 aa）
链 B
68–406（339 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 PG6 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE × 3 DMS DIMETHYL SULFOXIDE × 6 77O 6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine × 3 PGE TRIETHYLENE GLYCOL × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；26% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.64 Å R-free 0.258 |
| 5TMG Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor 提交 2016-10-12 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 7EK 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide × 1 PGE TRIETHYLENE GLYCOL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 DMS DIMETHYL SULFOXIDE × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.20 Å R-free 0.210 |
| 5TMG Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor 提交 2016-10-12 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 7EK 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide × 1 PGE TRIETHYLENE GLYCOL × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.20 Å R-free 0.210 |
| 5TMG Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor 提交 2016-10-12 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
70–406（337 aa）
片段：UNP residues 70-406
链 B
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 7EK 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide × 6 PGE TRIETHYLENE GLYCOL × 6 PEG DI(HYDROXYETHYL)ETHER × 3 DMS DIMETHYL SULFOXIDE × 9 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.20 Å R-free 0.210 |
| 5TMK Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor 提交 2016-10-13 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 7EJ 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.65 Å R-free 0.236 |
| 5TMK Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor 提交 2016-10-13 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | 7EJ 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide × 1 PEG DI(HYDROXYETHYL)ETHER × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.65 Å R-free 0.236 |
| 5TMK Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor 提交 2016-10-13 | Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 A
70–406（337 aa）
片段：UNP residues 70-406
链 B
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 7EJ 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide × 6 DMS DIMETHYL SULFOXIDE × 9 PEG DI(HYDROXYETHYL)ETHER × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
分辨率 2.65 Å R-free 0.236 |
| 5V8V Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol 提交 2017-03-22 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 90D methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；19-22% PEG3350, 200mM ammonium sulfate, 100mM TRIS-HCl, pH 7.5, 2mM inhibitor, 1% DMSO
|
分辨率 2.60 Å R-free 0.253 |
| 5V8V Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol 提交 2017-03-22 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 90D methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；19-22% PEG3350, 200mM ammonium sulfate, 100mM TRIS-HCl, pH 7.5, 2mM inhibitor, 1% DMSO
|
分辨率 2.60 Å R-free 0.253 |
| 5VPM Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol 提交 2017-05-05 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 9G7 methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[(piperidin-4-yl)acetyl]piperidin-3-yl}butyl]carbamate × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；19-22% PEG3350, 0.2M ammonium sulfate, 0.1M TRIS-HCl, pH 7.5
|
分辨率 2.90 Å R-free 0.260 |
| 5VPM Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol 提交 2017-05-05 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 9G7 methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[(piperidin-4-yl)acetyl]piperidin-3-yl}butyl]carbamate × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；19-22% PEG3350, 0.2M ammonium sulfate, 0.1M TRIS-HCl, pH 7.5
|
分辨率 2.90 Å R-free 0.260 |
| 5VRP Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol 提交 2017-05-11 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 SO4 SULFATE ION × 1 9JD methyl [(4S)-4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxybutyl]carbamate × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；1 ul of 200 mM inhibitor solution in DMSO was added to 100 ul of protein.. The inhibitor was soluble in the protein solution. The inhibitor stock was freshly made. The sample was incubated for 3 hr on ice prior to setting up the plates. 2 ml protein, 2 ml well hanging drops were set up in the cold. Streak seeded the next day with crushed crystals from the last time.
|
分辨率 3.22 Å R-free 0.262 |
| 5VRP Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol 提交 2017-05-11 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 9JD methyl [(4S)-4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxybutyl]carbamate × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；1 ul of 200 mM inhibitor solution in DMSO was added to 100 ul of protein.. The inhibitor was soluble in the protein solution. The inhibitor stock was freshly made. The sample was incubated for 3 hr on ice prior to setting up the plates. 2 ml protein, 2 ml well hanging drops were set up in the cold. Streak seeded the next day with crushed crystals from the last time.
|
分辨率 3.22 Å R-free 0.262 |
| 5VRP Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol 提交 2017-05-11 | 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
70–406（337 aa）
片段：UNP residues 70-406
链 B
70–406（337 aa）
片段：UNP residues 70-406
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 SO4 SULFATE ION × 1 9JD methyl [(4S)-4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxybutyl]carbamate × 4 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；1 ul of 200 mM inhibitor solution in DMSO was added to 100 ul of protein.. The inhibitor was soluble in the protein solution. The inhibitor stock was freshly made. The sample was incubated for 3 hr on ice prior to setting up the plates. 2 ml protein, 2 ml well hanging drops were set up in the cold. Streak seeded the next day with crushed crystals from the last time.
|
分辨率 3.22 Å R-free 0.262 |
| 6I3F Crystal structure of the complex of human angiotensinogen and renin at 2.55 Angstrom 提交 2018-11-06 | Assembly 1 其他组合 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 B
67–406（340 aa）
|
突变：D226A | SO4 SULFATE ION × 10 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7.6；293 K；1.76M Ammonium sulfate
0.1M Tris, pH7.6
|
分辨率 2.55 Å R-free 0.234 |
| 7XGK Human renin in complex with compound1 提交 2022-04-05 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 UNL UNKNOWN LIGAND × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；293 K；50mM Na citrate pH4.5, 18-26% PEG3350, 0.6M NaCl
|
分辨率 2.40 Å R-free 0.245 |
| 7XGK Human renin in complex with compound1 提交 2022-04-05 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 UNL UNKNOWN LIGAND × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；293 K；50mM Na citrate pH4.5, 18-26% PEG3350, 0.6M NaCl
|
分辨率 2.40 Å R-free 0.245 |
| 7XGO Human renin in complex with compound2 提交 2022-04-05 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 UNL UNKNOWN LIGAND × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；293 K；50mM Na citrate pH4.2, 18-26% PEG3350, 0.6M NaCl
|
分辨率 2.10 Å R-free 0.230 |
| 7XGO Human renin in complex with compound2 提交 2022-04-05 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 UNL UNKNOWN LIGAND × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；293 K；50mM Na citrate pH4.2, 18-26% PEG3350, 0.6M NaCl
|
分辨率 2.10 Å R-free 0.230 |
| 7XGP Human renin in complex with compound3 提交 2022-04-05 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 UNL UNKNOWN LIGAND × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Na citrate pH4.2, 30% PEG3350, 0.6M NaCl
|
分辨率 2.65 Å R-free 0.254 |
| 7XGP Human renin in complex with compound3 提交 2022-04-05 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
67–406（340 aa）
|
未记录 | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 UNL UNKNOWN LIGAND × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Na citrate pH4.2, 30% PEG3350, 0.6M NaCl
|
分辨率 2.65 Å R-free 0.254 |