3km4

Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors

Method: X-RAY DIFFRACTION D_max: 91.5 Å Quality: REASONABLE

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

Renin

Homo sapiens

当前结构中的状态

Assembly	聚集状态	构建体	突变与修饰	配体、离子与共同组分	实验方法与环境	结构质量
1	其他组合同源多聚体蛋白 × 2 其他聚合物 1 PDB 声明：dimeric（2）与蛋白拷贝数一致	链 A； UniProt 70–406 链 B； UniProt 70–406	未记录	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose × 1 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

数据库中的同蛋白其他状态

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

其他 PDB	相对当前条目 3KM4	Assembly / 聚集状态	构建体	突变与修饰	配体、离子与非聚合物	实验方法与环境	结构质量
1BBS X-RAY ANALYSES OF PEPTIDE INHIBITOR COMPLEXES DEFINE THE STRUCTURAL BASIS OF SPECIFICITY FOR HUMAN AND MOUSE RENINS 提交 1992-05-21	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 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	聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 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	聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 5 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 5 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 5 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 其他组合单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	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
3O9L Design and optimisation of new piperidines as renin inhibitors 提交 2010-08-04	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 5 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 其他组合单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 其他组合单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 5 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 5 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 其他组合同源多聚体；蛋白 × 2 PDB 声明：dimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 5 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 5 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 其他组合单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 其他组合同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 其他组合单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 3 PDB 声明：trimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 6 PDB 声明：hexameric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 其他组合异源复合物；蛋白 × 2 PDB 声明：dimeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	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

共 90 个其他 PDB 条目、229 个 assembly。打开独立比较页并筛选聚集状态

查看构建体与数据证据

UniProt名称	RENI_HUMAN
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 1–337； UniProt 70–406 作者链 B； PDB构建体 1–337； UniProt 70–406

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

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

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

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2. 结构基本信息 2. Structure Basics

条目编号 entry_id	3km4
沉积日期 deposition_date	2009-11-09
结构标题 title	Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors
关键词 keywords	;RENIN, ASPARTATE PROTEASE, HYPERTENSION, RENIN EXPRESSION, RENIN INHIBITOR, ASPARTYL PROTEASE, CLEAVAGE ON PAIR OF BASIC RESIDUES, DISULFIDE BOND, GLYCOPROTEIN, HYDROLASE, PROTEASE, SECRETED, ZYMOGEN, HYDROLASE-HYDROLASE INHIBITOR COMPLEX ;; HYDROLASE/HYDROLASE INHIBITOR
实验方法 method	X-RAY DIFFRACTION

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

回转半径 Rg (Guinier) rg_guinier	27.95 Å
回转半径 Rg (电子) rg_electron	26.60 Å
零角强度 I(0) i0	89930300.00
分子量 molecular_weight	76082.0 kDa
排除体积 excluded_volume	95833 Å³
包络体积 envelope_volume	113140 Å³
水化壳体积 shell_volume	34973 Å³
包络直径 envelope_diameter	91.6 Å
壳层 Rg shell_rg	34.43 Å
包络 Rg envelope_rg	26.56 Å
形状 Rg shape_rg	26.60 Å
总 Rg total_rg	27.39 Å
总原子数 total_atoms	5353
残基数 n_residues	670
球谐函数阶数 n_harmonics	20
q 范围 q_range	— – 0.5000 Å⁻¹
数据点数 n_points	101
壳层类型 shell_type	directional
溶剂电子密度 solvent_density	0.3340 e/Å³
壳层衬度 contrast_shell	0.0300 e/Å³
CRYSOL 版本 crysol_version	4.1.3

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

最大尺寸 Dmax dmax	91.5 Å
Rg (实空间) rg_real	27.88 Å
Rg 误差 (实空间) rg_real_error	0.38 Å
I(0) (实空间) i0_real	8.9930e+07
I(0) 误差 (实空间) i0_real_error	1.1660e+06
Rg (倒空间) rg_reciprocal	27.89 Å
I(0) (倒空间) i0_reciprocal	89930000.0000
解质量估计 total_estimate	0.6635
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	33.7 Å
偏度 Skewness skewness	0.255
峰度 Kurtosis kurtosis	-0.430
角度范围 angular_range	— – 0.2850 Å⁻¹
当前正则化参数 α current_alpha	0.0720
最高正则化参数 α highest_alpha	20660000.0000
实空间数据点数 n_real_points	58
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.878; Stabil: 1.000; Sysdev: 0.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.986

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

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6. 实体与聚合物信息 Entities & Polymers (5)

实体 1 Entity 1 polymer

描述 description	Renin
分子量 formula_weight	36939.6 kDa
EC 编号 ec_number	3.4.23.15
来源方法 src_method	man
拷贝数 entity_count	2

聚合物 Polymer

聚合物类型 type	polypeptide(L)
链编号 strand_id	A,B
原子数 atom_count	5815

GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR

来源 Source

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

实体 2 Entity 2 branched

描述 description	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
分子量 formula_weight	424.4 kDa
来源方法 src_method	man
拷贝数 entity_count	1

实体 3 Entity 3 non-polymer

描述 description	;(3R)-3-[(1S)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide ;
分子量 formula_weight	521.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

实体 4 Entity 4 non-polymer

描述 description	2-acetamido-2-deoxy-beta-D-glucopyranose
分子量 formula_weight	221.2 kDa
来源方法 src_method	man
拷贝数 entity_count	1

实体 5 Entity 5 water

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	462

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7. 折叠分类 (SCOP + CATH) 6 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d3km4a_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.50 — Acid proteases
超家族 Superfamily superfamily	b.50.1 — Acid proteases
家族 Family family	b.50.1.2 — Pepsin-like

结构域编号 domain_id	d3km4b_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.50 — Acid proteases
超家族 Superfamily superfamily	b.50.1 — Acid proteases
家族 Family family	b.50.1.2 — Pepsin-like

CATH v4.4 (4 domains)

结构域编号 domain_id	3km4A01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	70 — Cathepsin D, subunit A; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Acid Proteases

结构域编号 domain_id	3km4A02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	70 — Cathepsin D, subunit A; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Acid Proteases

结构域编号 domain_id	3km4B01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	70 — Cathepsin D, subunit A; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Acid Proteases

结构域编号 domain_id	3km4B02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	70 — Cathepsin D, subunit A; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Acid Proteases

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8. 引用文献 (1)

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晶胞边长 a length_a	53.834 Å
晶胞边长 b length_b	96.940 Å
晶胞边长 c length_c	148.568 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	90.00 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	8

空间群 space_group	P 21 21 21
空间群编号 int_tables_number	19
晶系 crystal_system	—

分辨率 resolution	1.900 Å
最低分辨率 resolution_low	50.000 Å
R 因子 r_factor	0.2033
R_work r_work	0.2003
R_free r_free	0.2614

fit	/app/data/saxs_computation/km/3km4/3km4.fit
pddf	/app/data/pr_computation/km/3km4/3km4.pr.out
profile	/app/data/saxs_computation/km/3km4/3km4.dat