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9mwr

Structure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(thiazole-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiazole-2-carboximidamide

Method: X-RAY DIFFRACTION Dmax: 140.5 Å Quality: GOOD
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1. 蛋白身份与相关结构 Protein Identity & Related Structures

Nitric oxide synthase, endothelial

Homo sapiens

UniProt P29474

当前结构中的状态

Assembly 聚集状态 构建体 突变与修饰 配体、离子与共同组分 实验方法与环境 结构质量
1 蛋白同源多聚体 同源多聚体 蛋白 × 2 PDB 声明：dimeric（2） 与蛋白拷贝数一致 链 A； UniProt 41–480 链 B； UniProt 41–480 片段：heme domain HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BTV N-[3-({[2-(4-{[(Z)-imino(1,3-thiazol-2-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-2-carboximidamide × 2 ACT ACETATE ION × 1 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 CA CALCIUM ION × 2 X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP 分辨率 1.97 Å R-free 0.211
2 蛋白同源多聚体 同源多聚体 蛋白 × 2 PDB 声明：dimeric（2） 与蛋白拷贝数一致 链 C； UniProt 41–480 链 D； UniProt 41–480 片段：heme domain HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BTV N-[3-({[2-(4-{[(Z)-imino(1,3-thiazol-2-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-2-carboximidamide × 2 ACT ACETATE ION × 1 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP 分辨率 1.97 Å R-free 0.211

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 9MWR 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
1M9J human endothelial nitric oxide synthase with chlorzoxazone bound 提交 2002-07-29 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 66–480（415 aa） 片段：oxygenase domain
链 B 66–480（415 aa） 片段：oxygenase domain
未记录 ZN ZINC ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 CLW CHLORZOXAZONE × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；NaCl, MPD, PEG, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
分辨率 2.43 Å R-free 0.272
1M9K Human Endothelial Nitric Oxide Synthase with 7-Nitroindazole Bound 提交 2002-07-29 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 66–480（415 aa） 片段：oxygenase domain
链 B 66–480（415 aa） 片段：oxygenase domain
未记录 ZN ZINC ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 7NI 7-NITROINDAZOLE × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；NaCl, MPD, PEG, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
分辨率 2.01 Å R-free 0.224
1M9M human endothelial nitric oxide synthase with 6-nitroindazole bound 提交 2002-07-29 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 66–480（415 aa） 片段：oxygenase domain
链 B 66–480（415 aa） 片段：oxygenase domain
未记录 ZN ZINC ION × 1 NA SODIUM ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 6NI 6-NITROINDAZOLE × 2 IPA ISOPROPYL ALCOHOL × 3 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 3 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；NaCl, MPD, PEG, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
分辨率 1.96 Å R-free 0.223
1M9Q human endothelial nitric oxide synthase with 5-nitroindazole bound 提交 2002-07-29 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 66–480（415 aa） 片段：oxygenase domain
链 B 66–480（415 aa） 片段：oxygenase domain
未记录 ZN ZINC ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 5NI 5-NITROINDAZOLE × 2 IPA ISOPROPYL ALCOHOL × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 3 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；NaCl, MPD, PEG, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
分辨率 2.01 Å R-free 0.226
1M9R human endothelial nitric oxide synthase with 3-Bromo-7-Nitroindazole bound 提交 2002-07-29 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 66–480（415 aa） 片段：oxygenase domain
链 B 66–480（415 aa） 片段：oxygenase domain
未记录 ZN ZINC ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 INE 3-BROMO-7-NITROINDAZOLE × 4 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；NaCl, MPD, PEG, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
分辨率 2.56 Å R-free 0.266
1NIW Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin 提交 2002-12-26 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 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric
链 B 492–511（20 aa） 片段：Calmodulin binding region
未记录 CA CALCIUM ION × 4 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION；pH 5；298 K；Polyethylene glycol, ammonium sulfate, pH 5, VAPOR DIFFUSION, temperature 298K
分辨率 2.05 Å R-free 0.249
1NIW Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin 提交 2002-12-26 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 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric
链 D 492–511（20 aa） 片段：Calmodulin binding region
未记录 CA CALCIUM ION × 4 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION；pH 5；298 K；Polyethylene glycol, ammonium sulfate, pH 5, VAPOR DIFFUSION, temperature 298K
分辨率 2.05 Å R-free 0.249
1NIW Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin 提交 2002-12-26 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 3 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric
链 F 492–511（20 aa） 片段：Calmodulin binding region
未记录 CA CALCIUM ION × 4 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION；pH 5；298 K；Polyethylene glycol, ammonium sulfate, pH 5, VAPOR DIFFUSION, temperature 298K
分辨率 2.05 Å R-free 0.249
1NIW Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin 提交 2002-12-26 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 4 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric
链 H 492–511（20 aa） 片段：Calmodulin binding region
未记录 CA CALCIUM ION × 4 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION；pH 5；298 K；Polyethylene glycol, ammonium sulfate, pH 5, VAPOR DIFFUSION, temperature 298K
分辨率 2.05 Å R-free 0.249
1NIW Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin 提交 2002-12-26 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 5 蛋白异源复合物 异源复合物；蛋白 × 8 PDB 声明：octameric
链 B 492–511（20 aa） 片段：Calmodulin binding region
链 D 492–511（20 aa） 片段：Calmodulin binding region
链 F 492–511（20 aa） 片段：Calmodulin binding region
链 H 492–511（20 aa） 片段：Calmodulin binding region
未记录 CA CALCIUM ION × 16 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 4 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION；pH 5；298 K；Polyethylene glycol, ammonium sulfate, pH 5, VAPOR DIFFUSION, temperature 298K
分辨率 2.05 Å R-free 0.249
1NIW Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin 提交 2002-12-26 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 6 蛋白异源复合物 异源复合物；蛋白 × 8 PDB 声明：octameric
链 B 492–511（20 aa） 片段：Calmodulin binding region
链 D 492–511（20 aa） 片段：Calmodulin binding region
链 F 492–511（20 aa） 片段：Calmodulin binding region
链 H 492–511（20 aa） 片段：Calmodulin binding region
未记录 CA CALCIUM ION × 16 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 4 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION；pH 5；298 K；Polyethylene glycol, ammonium sulfate, pH 5, VAPOR DIFFUSION, temperature 298K
分辨率 2.05 Å R-free 0.249
1NIW Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin 提交 2002-12-26 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 7 蛋白异源复合物 异源复合物；蛋白 × 4 PDB 声明：tetrameric
链 D 492–511（20 aa） 片段：Calmodulin binding region
链 H 492–511（20 aa） 片段：Calmodulin binding region
未记录 CA CALCIUM ION × 8 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION；pH 5；298 K；Polyethylene glycol, ammonium sulfate, pH 5, VAPOR DIFFUSION, temperature 298K
分辨率 2.05 Å R-free 0.249
1NIW Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin 提交 2002-12-26 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 8 蛋白异源复合物 异源复合物；蛋白 × 4 PDB 声明：tetrameric
链 B 492–511（20 aa） 片段：Calmodulin binding region
链 F 492–511（20 aa） 片段：Calmodulin binding region
未记录 CA CALCIUM ION × 8 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION；pH 5；298 K；Polyethylene glycol, ammonium sulfate, pH 5, VAPOR DIFFUSION, temperature 298K
分辨率 2.05 Å R-free 0.249
2LL7 Solution NMR structure of CaM bound to the eNOS CaM binding domain peptide 提交 2011-10-29 构建体不同 突变/修饰不同 聚集状态不同 配体/离子不同 实验方法不同 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 B 493–509（17 aa） 片段：Calmodulin-binding region residues 493-509
未记录 未记录非水小分子 SOLUTION NMR
NMR测量条件 pH 6；298 K；压力 ambient
NMR样品组成 1.0 mM [U-99% 13C; U-99% 15N] protein_1, 1.0 mM protein_2, 100 mM potassium chloride, 10 mM calcium chloride, 0.2 mM sodium azide, 90% H2O/10% D2O | 90% H2O/10% D2O
分辨率未提供
2N8J Structure and 15N relaxation data of Calmodulin bound to the endothelial Nitric Oxide Synthase Calmodulin Binding Domain Peptide at Physiological Calcium Concentration 提交 2015-10-16 构建体不同 突变/修饰不同 聚集状态不同 配体/离子不同 实验方法不同 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 B 491–512（22 aa） 片段：UNP residues 491-512
未记录 未记录非水小分子 SOLUTION NMR
NMR测量条件 pH 7.2；298 K；离子强度（mmCIF原始值）0.150；压力 ambient
NMR样品组成 1 mM [U-99% 13C; U-99% 15N] CaM, 1 mM eNOS, 100 mM potassium chloride, 30 mM MOPS, 4 mM EGTA, 6 mM CaEGTA, 90% H2O/10% D2O | 90% H2O/10% D2O
分辨率未提供
3EAH Structure of inhibited human eNOS oxygenase domain 提交 2008-08-25 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 66–492（427 aa）
链 B 66–492（427 aa）
未记录 HEC HEME C × 2 ZN ZINC ION × 1 327 (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 4 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
分辨率 2.44 Å R-free 0.258
3NOS HUMAN ENDOTHELIAL NITRIC OXIDE SYNTHASE WITH ARGININE SUBSTRATE 提交 1999-02-03 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 66–492（427 aa） 片段：OXYGENASE DOMAIN
链 B 66–492（427 aa） 片段：OXYGENASE DOMAIN
未记录 ZN ZINC ION × 1 HAR N-OMEGA-HYDROXY-L-ARGININE × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 X-RAY DIFFRACTION
X-ray结晶条件 pH 6.7；pH 6.70
分辨率 2.40 Å R-free 0.308
4D1O Structure of human endothelial nitric oxide synthase heme domain with L-Arg bound 提交 2014-05-02 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa） 片段：RESIDUES 41-480
链 B 41–480（440 aa） 片段：RESIDUES 41-480
未记录 ARG ARGININE × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 ACT ACETATE ION × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 3 ZN ZINC ION × 1 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 pH 7.5；10-12% PEG3350, 0.1M BIS TRIS, PH7.5, 0.3M MG ACETATE, 0.1M GDCL3, 5 MM TCEP
分辨率 1.82 Å R-free 0.192
4D1P Structure of human endothelial nitric oxide synthase heme domain IN COMPLEX WITH 6-((((3S, 5R)-5-(((6-AMINO-4-METHYLPYRIDIN-2-YL)METHOXY) METHYL)PYRROLIDIN-3-YL)OXY) METHYL)-4-METHYLPYRIDIN-2-AMINE 提交 2014-05-02 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 Q16 6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine × 2 ACT ACETATE ION × 4 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 1 ZN ZINC ION × 1 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 pH 7.5；10-12% PEG3350 0.1M BIS TRIS, PH7.5 0.3M MG ACETATE, 0.1M GDCL3, 5 MM TCEP
分辨率 1.73 Å R-free 0.186
5UO8 Structure of human endothelial nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile 提交 2017-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa） 片段：UNP residues 41-480
链 B 41–480（440 aa） 片段：UNP residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 8EV 3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 ZN ZINC ION × 1 GOL GLYCEROL × 1 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；12-15% PEG3350, 0.1 M Bis-Tris, 0.2-0.3 M magnesium acetate, 0.1 M gadolinium chloride, 10% glycerol, 5 mM TCEP
分辨率 2.18 Å R-free 0.272
5UO8 Structure of human endothelial nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile 提交 2017-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa） 片段：UNP residues 41-480
链 D 41–480（440 aa） 片段：UNP residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 8EV 3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 ZN ZINC ION × 1 GOL GLYCEROL × 1 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；12-15% PEG3350, 0.1 M Bis-Tris, 0.2-0.3 M magnesium acetate, 0.1 M gadolinium chloride, 10% glycerol, 5 mM TCEP
分辨率 2.18 Å R-free 0.272
5UO9 Structure of human endothelial nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine 提交 2017-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa） 片段：UNP residues 41-480
链 B 41–480（440 aa） 片段：UNP residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 8J4 7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 8 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS,0.2-0.3M MG ACETATE, 0.1M GdCl3,10% glycerol, 5 mM TCEP
分辨率 2.19 Å R-free 0.276
5UO9 Structure of human endothelial nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine 提交 2017-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa） 片段：UNP residues 41-480
链 D 41–480（440 aa） 片段：UNP residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 8J4 7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 3 GD GADOLINIUM ATOM × 2 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS,0.2-0.3M MG ACETATE, 0.1M GdCl3,10% glycerol, 5 mM TCEP
分辨率 2.19 Å R-free 0.276
5UOA Structure of human endothelial nitric oxide synthase heme domain in complex with 3-[(2-Amino-4-methylquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile 提交 2017-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa） 片段：UNP residues 41-480
链 B 41–480（440 aa） 片段：UNP residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 8EY 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile × 4 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 8 ZN ZINC ION × 3 GOL GLYCEROL × 1 GD GADOLINIUM ATOM × 2 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS,0.2-0.3M MG ACETATE, 0.1M GdCl3,10% glycerol, 5 MM TCEP
分辨率 2.20 Å R-free 0.281
5UOB Structure of human endothelial nitric oxide synthase heme domain in complex with (R)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile 提交 2017-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa） 片段：UNP residues 41-480
链 B 41–480（440 aa） 片段：UNP residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 M4R 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile × 4 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 ZN ZINC ION × 3 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS,0.2-0.3M MG ACETATE, 0.1M GdCl3,10% glycerol, 5 MM TCEP
分辨率 2.29 Å R-free 0.279
5UOB Structure of human endothelial nitric oxide synthase heme domain in complex with (R)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile 提交 2017-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa） 片段：UNP residues 41-480
链 D 41–480（440 aa） 片段：UNP residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 M4R 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile × 4 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 ZN ZINC ION × 3 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS,0.2-0.3M MG ACETATE, 0.1M GdCl3,10% glycerol, 5 MM TCEP
分辨率 2.29 Å R-free 0.279
5UOC Structure of human endothelial nitric oxide synthase heme domain in complex with (S)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile 提交 2017-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa） 片段：UNP residues 41-480
链 B 41–480（440 aa） 片段：UNP residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 8FD 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 ZN ZINC ION × 2 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS,0.2-0.3M MG ACETATE, 0.1M GdCl3,10% glycerol, 5 mM TCEP
分辨率 2.20 Å R-free 0.287
5UOC Structure of human endothelial nitric oxide synthase heme domain in complex with (S)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile 提交 2017-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa） 片段：UNP residues 41-480
链 D 41–480（440 aa） 片段：UNP residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 8FD 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 ZN ZINC ION × 2 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS,0.2-0.3M MG ACETATE, 0.1M GdCl3,10% glycerol, 5 mM TCEP
分辨率 2.20 Å R-free 0.287
5VVB Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile 提交 2017-05-19 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa） 片段：residues 41-480
链 B 41–480（440 aa） 片段：residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 9P7 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 ZN ZINC ION × 1 GOL GLYCEROL × 1 GD GADOLINIUM ATOM × 2 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 MM TCEP
分辨率 2.15 Å R-free 0.268
5VVB Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile 提交 2017-05-19 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa） 片段：residues 41-480
链 D 41–480（440 aa） 片段：residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 9P7 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 ZN ZINC ION × 1 GOL GLYCEROL × 1 GD GADOLINIUM ATOM × 2 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 MM TCEP
分辨率 2.15 Å R-free 0.268
5VVC Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile 提交 2017-05-19 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa） 片段：residues 41-480
链 B 41–480（440 aa） 片段：residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 9OJ 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.40 Å R-free 0.272
5VVC Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile 提交 2017-05-19 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa） 片段：residues 41-480
链 D 41–480（440 aa） 片段：residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 9OJ 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.40 Å R-free 0.272
5VVD Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)benzonitrile 提交 2017-05-19 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa） 片段：residues 41-480
链 B 41–480（440 aa） 片段：residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 9OG 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 7 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 MM TCEP
分辨率 2.25 Å R-free 0.269
5VVD Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)benzonitrile 提交 2017-05-19 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa） 片段：residues 41-480
链 D 41–480（440 aa） 片段：residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 9OG 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 MM TCEP
分辨率 2.25 Å R-free 0.269
5XOF Crystal structure of human paired immunoglobulin-like type 2 receptor alpha with synthesized glycopeptide I 提交 2017-05-28 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 异源复合物；蛋白 × 2 PDB 声明：dimeric
链 O 30–36（7 aa）
未记录 未记录非水小分子 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris-HCl pH8.5, 25% (w/v) PEG 6000
分辨率 1.96 Å R-free 0.269
5XOF Crystal structure of human paired immunoglobulin-like type 2 receptor alpha with synthesized glycopeptide I 提交 2017-05-28 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 其他组合 异源复合物；蛋白 × 2 PDB 声明：dimeric
链 P 30–36（7 aa）
未记录 未记录非水小分子 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris-HCl pH8.5, 25% (w/v) PEG 6000
分辨率 1.96 Å R-free 0.269
5XOF Crystal structure of human paired immunoglobulin-like type 2 receptor alpha with synthesized glycopeptide I 提交 2017-05-28 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 3 其他组合 异源复合物；蛋白 × 2 PDB 声明：dimeric
链 Q 30–36（7 aa）
未记录 未记录非水小分子 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris-HCl pH8.5, 25% (w/v) PEG 6000
分辨率 1.96 Å R-free 0.269
5XOF Crystal structure of human paired immunoglobulin-like type 2 receptor alpha with synthesized glycopeptide I 提交 2017-05-28 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 4 其他组合 异源复合物；蛋白 × 2 PDB 声明：dimeric
链 R 30–36（7 aa）
未记录 未记录非水小分子 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris-HCl pH8.5, 25% (w/v) PEG 6000
分辨率 1.96 Å R-free 0.269
6AV6 Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-Fluoro-5-(3-(methylamino)propyl)phenethyl)-4-methylpyridin-2-amine 提交 2017-09-01 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa） 片段：UNP residues 41-480
链 B 41–480（440 aa） 片段：UNP residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 W68 6-(2-{3-fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 MM TCEP
分辨率 2.08 Å R-free 0.239
6AV6 Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-Fluoro-5-(3-(methylamino)propyl)phenethyl)-4-methylpyridin-2-amine 提交 2017-09-01 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa） 片段：UNP residues 41-480
链 D 41–480（440 aa） 片段：UNP residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 W68 6-(2-{3-fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 3 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 MM TCEP
分辨率 2.08 Å R-free 0.239
6AV7 Structure of human endothelial nitric oxide synthase heme domain in complex with HW69 提交 2017-09-01 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa） 片段：UNP residues 41-480
链 B 41–480（440 aa） 片段：UNP residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 W69 6-(2-{3-[3-(dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 MM TCEP
分辨率 1.92 Å R-free 0.254
6AV7 Structure of human endothelial nitric oxide synthase heme domain in complex with HW69 提交 2017-09-01 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa） 片段：UNP residues 41-480
链 D 41–480（440 aa） 片段：UNP residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 W69 6-(2-{3-[3-(dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 MM TCEP
分辨率 1.92 Å R-free 0.254
6CIE Structure of human endothelial nitric oxide synthase heme domain in complex with N-(1-(2-(Ethyl(methyl)amino)ethyl)-1,2,3,4-tetrahydroquino-lin-6-yl)thiophene-2-carboximidamide 提交 2018-02-23 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 7R2 N-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.95 Å R-free 0.262
6CIE Structure of human endothelial nitric oxide synthase heme domain in complex with N-(1-(2-(Ethyl(methyl)amino)ethyl)-1,2,3,4-tetrahydroquino-lin-6-yl)thiophene-2-carboximidamide 提交 2018-02-23 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 7R2 N-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.95 Å R-free 0.262
6CIF Structure of the human endothelial nitric oxide synthase heme domain in complex with N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide 提交 2018-02-23 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 F2J N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.20 Å R-free 0.246
6CIF Structure of the human endothelial nitric oxide synthase heme domain in complex with N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide 提交 2018-02-23 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 F2J N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.20 Å R-free 0.246
6POU Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(4-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 M16 7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine × 4 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 7 ZN ZINC ION × 3 GD GADOLINIUM ATOM × 4 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.19 Å R-free 0.243
6POU Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(4-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 M16 7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine × 4 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 ZN ZINC ION × 3 GD GADOLINIUM ATOM × 3 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.19 Å R-free 0.243
6POU Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(4-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 3 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 E 41–480（440 aa）
链 F 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 M16 7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine × 4 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 ZN ZINC ION × 3 GD GADOLINIUM ATOM × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.19 Å R-free 0.243
6POV Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 OUG 7-[3-(aminomethyl)phenyl]-4-methylquinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 7 ZN ZINC ION × 1 ACT ACETATE ION × 2 GOL GLYCEROL × 1 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.05 Å R-free 0.247
6POV Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 OUG 7-[3-(aminomethyl)phenyl]-4-methylquinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 7 ZN ZINC ION × 1 ACT ACETATE ION × 2 GOL GLYCEROL × 1 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.05 Å R-free 0.247
6POW Structure of human endotheial nitric oxide synthase heme domain in complex with 7-(5-(Aminomethyl)pyridin-3-yl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 1 OUA 7-[5-(aminomethyl)pyridin-3-yl]-4-methylquinolin-2-amine × 3 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.15 Å R-free 0.277
6POW Structure of human endotheial nitric oxide synthase heme domain in complex with 7-(5-(Aminomethyl)pyridin-3-yl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 1 OUA 7-[5-(aminomethyl)pyridin-3-yl]-4-methylquinolin-2-amine × 3 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.15 Å R-free 0.277
6POX Structure of human endothelialnitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-ethoxyphenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 OSJ 7-[3-(aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 8 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.20 Å R-free 0.241
6POX Structure of human endothelialnitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-ethoxyphenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 OSJ 7-[3-(aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.20 Å R-free 0.241
6POY Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-propoxyphenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 OSG 7-[3-(aminomethyl)-4-propoxyphenyl]-4-methylquinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.30 Å R-free 0.261
6POY Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-propoxyphenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 OSG 7-[3-(aminomethyl)-4-propoxyphenyl]-4-methylquinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.30 Å R-free 0.261
6POZ Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-isopropoxyphenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 1 OSD 7-{3-(aminomethyl)-4-[(propan-2-yl)oxy]phenyl}-4-methylquinolin-2-amine × 3 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.20 Å R-free 0.251
6POZ Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-isopropoxyphenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 1 OSD 7-{3-(aminomethyl)-4-[(propan-2-yl)oxy]phenyl}-4-methylquinolin-2-amine × 3 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 3 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.20 Å R-free 0.251
6PP0 Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclobutylmethoxy)phenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 OUP 7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.97 Å R-free 0.261
6PP0 Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclobutylmethoxy)phenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 OUP 7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.97 Å R-free 0.261
6PP1 Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclopropylmethoxy)phenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 OU1 7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-4-methylquinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 2 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.76 Å R-free 0.212
6PP1 Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclopropylmethoxy)phenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 OU1 7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-4-methylquinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 2 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.76 Å R-free 0.212
6PP2 Structure of human endothelial nitric oxide synthase heme domain in complex with 4-((4-(2-Amino-4-methylquinolin-7-yl)-2-(aminomethyl)phenoxy)methyl)benzonitrile 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 OUM 4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.02 Å R-free 0.246
6PP2 Structure of human endothelial nitric oxide synthase heme domain in complex with 4-((4-(2-Amino-4-methylquinolin-7-yl)-2-(aminomethyl)phenoxy)methyl)benzonitrile 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 OUM 4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.02 Å R-free 0.246
6PP3 Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-2-ylmethoxy)phenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 OS7 7-{3-(aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 8 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.95 Å R-free 0.260
6PP3 Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-2-ylmethoxy)phenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 OS7 7-{3-(aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 3 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.95 Å R-free 0.260
6PP4 Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-3-ylmethoxy)phenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 OUS 7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine × 2 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.20 Å R-free 0.238
6PP4 Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-3-ylmethoxy)phenyl)-4-methylquinolin-2-amine 提交 2019-07-05 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 3 OUS 7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine × 2 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.20 Å R-free 0.238
7M56 Structure of human endothelial nitric oxide synthase heme domain in complex with 7-((3-(3-aminophenethyl)phenoxy)methyl)quinolin-2-amine 提交 2021-03-22 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 V5G 7-({3-[2-(6-aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine × 3 ACT ACETATE ION × 3 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 ZN ZINC ION × 1 GOL GLYCEROL × 2 GD GADOLINIUM ATOM × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.96 Å R-free 0.210
7TSG Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(dimethylamino)propyl)-4-methylpyridin-2-amine 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 KL0 6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.85 Å R-free 0.262
7TSG Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(dimethylamino)propyl)-4-methylpyridin-2-amine 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 KL0 6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.85 Å R-free 0.262
7TSH Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(methylamino)propyl)pyridin-2-amine 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 KKU 4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.15 Å R-free 0.270
7TSH Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(methylamino)propyl)pyridin-2-amine 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 KKU 4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.15 Å R-free 0.270
7TSI Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 KMI 4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.10 Å R-free 0.277
7TSI Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 KMI 4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 6 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.10 Å R-free 0.277
7TSK Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(methylamino)prop-1-yn-1-yl)pyridin-2-amine 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 K9C 4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.05 Å R-free 0.264
7TSK Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(methylamino)prop-1-yn-1-yl)pyridin-2-amine 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 K9C 4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.05 Å R-free 0.264
7TSL Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)propyl)pyridin-2-amine 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 KMR 4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.90 Å R-free 0.254
7TSL Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)propyl)pyridin-2-amine 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 KMR 4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 2 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.90 Å R-free 0.254
7TSM Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl)pyridin-2-amine bishydrochloride 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 K90 4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.85 Å R-free 0.237
7TSM Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl)pyridin-2-amine bishydrochloride 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 K90 4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 2 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.85 Å R-free 0.237
7TSN Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 K7U 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.08 Å R-free 0.262
7TSN Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 K7U 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.08 Å R-free 0.262
7TSO Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)propyl)-4-methylpyridin-2-amine 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 K8F 6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.00 Å R-free 0.273
7TSO Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)propyl)-4-methylpyridin-2-amine 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 K8F 6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.00 Å R-free 0.273
7TSP Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 K8O 6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.00 Å R-free 0.267
7TSP Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine 提交 2022-01-31 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 K8O 6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.00 Å R-free 0.267
7UAO Structure of human endothelial nitric oxide synthase heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-2-amine) 提交 2022-03-13 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 M5L 6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.90 Å R-free 0.245
7UAO Structure of human endothelial nitric oxide synthase heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-2-amine) 提交 2022-03-13 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 M5L 6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 4 CL CHLORIDE ION × 3 GD GADOLINIUM ATOM × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.90 Å R-free 0.245
8FGN Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)pyridin-2-amine 提交 2022-12-12 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 XVO 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.20 Å R-free 0.236
8FGN Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)pyridin-2-amine 提交 2022-12-12 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 XVO 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.20 Å R-free 0.236
8FGO Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine 提交 2022-12-12 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 XVU 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.80 Å R-free 0.227
8FGO Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine 提交 2022-12-12 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 XVU 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.80 Å R-free 0.227
8FGP Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-4-methoxypyridin-2-amine 提交 2022-12-12 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 XW5 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.88 Å R-free 0.229
8FGP Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-4-methoxypyridin-2-amine 提交 2022-12-12 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 XW5 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.88 Å R-free 0.229
8FGQ Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-6-methylpyrimidin-2-amine 提交 2022-12-12 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 V80 4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 ZN ZINC ION × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.20 Å R-free 0.246
8FGQ Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-6-methylpyrimidin-2-amine 提交 2022-12-12 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 V80 4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 ZN ZINC ION × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.20 Å R-free 0.246
8FGR Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-aminoethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine 提交 2022-12-12 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 XVZ 6-{2-[5-(2-aminoethyl)-2,3-difluorophenyl]ethyl}-4-methylpyridin-2-amine × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.98 Å R-free 0.263
8FGR Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-aminoethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine 提交 2022-12-12 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 XVZ 6-{2-[5-(2-aminoethyl)-2,3-difluorophenyl]ethyl}-4-methylpyridin-2-amine × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.98 Å R-free 0.263
8FGS Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-(diethylamino)ethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine 提交 2022-12-12 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 XVF 6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 6 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.84 Å R-free 0.218
8FGS Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-(diethylamino)ethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine 提交 2022-12-12 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 XVF 6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.84 Å R-free 0.218
8FGT Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(2,3-difluoro-5-(2-(4-methylpiperazin-1-yl)ethyl)phenethyl)-4-methylpyridin-2-amine 提交 2022-12-12 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 XVK 6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine × 2 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.90 Å R-free 0.241
8FGT Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(2,3-difluoro-5-(2-(4-methylpiperazin-1-yl)ethyl)phenethyl)-4-methylpyridin-2-amine 提交 2022-12-12 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 XVK 6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine × 2 GOL GLYCEROL × 6 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 1.90 Å R-free 0.241
8FGU Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(difluoromethyl)-6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)pyridin-2-amine 提交 2022-12-12 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 XVA 4-(difluoromethyl)-6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 2 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.00 Å R-free 0.252
8FGU Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(difluoromethyl)-6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)pyridin-2-amine 提交 2022-12-12 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 XVA 4-(difluoromethyl)-6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 2 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP
分辨率 2.00 Å R-free 0.252
8UFR Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride 提交 2023-10-04 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 WK2 (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.87 Å R-free 0.251
8UFR Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride 提交 2023-10-04 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 WK2 (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 ZN ZINC ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.87 Å R-free 0.251
8UFS Structure of human endothelial nitric oxide synthase E361Q mutant heme domain obtain after soaking crystal with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride 提交 2023-10-04 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
突变：E361Q 突变：E361Q HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 7 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.05 Å R-free 0.234
8UFS Structure of human endothelial nitric oxide synthase E361Q mutant heme domain obtain after soaking crystal with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride 提交 2023-10-04 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
突变：E361Q 突变：E361Q HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 3 GOL GLYCEROL × 6 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 ZN ZINC ION × 1 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.05 Å R-free 0.234
8UFT Structure of human endothelial nitric oxide synthase P370N mutant heme domain in complex with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine 提交 2023-10-04 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
突变：P370N 突变：P370N HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 WK2 (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine × 2 ACT ACETATE ION × 3 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 3 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 ZN ZINC ION × 1 CA CALCIUM ION × 3 GD GADOLINIUM ATOM × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；8-10% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.78 Å R-free 0.210
8UFT Structure of human endothelial nitric oxide synthase P370N mutant heme domain in complex with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine 提交 2023-10-04 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
突变：P370N 突变：P370N HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 WK2 (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine × 2 ACT ACETATE ION × 3 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 ZN ZINC ION × 1 GD GADOLINIUM ATOM × 3 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；8-10% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.78 Å R-free 0.210
8UFU Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-4-methylquinolin-2-amine 提交 2023-10-04 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 WRI (7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine × 4 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 ZN ZINC ION × 3 CA CALCIUM ION × 1 GD GADOLINIUM ATOM × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.05 Å R-free 0.256
8UFU Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-4-methylquinolin-2-amine 提交 2023-10-04 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 WRI (7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine × 4 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 2 CL CHLORIDE ION × 2 ZN ZINC ION × 3 CA CALCIUM ION × 1 GD GADOLINIUM ATOM × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.05 Å R-free 0.256
9C1Z Structure of human endothelial nitric oxide synthase heme domain in complex with 7-((3-(((4-(6-aminopyridin-2-yl)butyl)amino)methyl)phenoxy)methyl)quinolin-2-amine 提交 2024-05-30 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 V5D 7-{[3-({[4-(6-aminopyridin-2-yl)butyl]amino}methyl)phenoxy]methyl}quinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.00 Å R-free 0.245
9C1Z Structure of human endothelial nitric oxide synthase heme domain in complex with 7-((3-(((4-(6-aminopyridin-2-yl)butyl)amino)methyl)phenoxy)methyl)quinolin-2-amine 提交 2024-05-30 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 V5D 7-{[3-({[4-(6-aminopyridin-2-yl)butyl]amino}methyl)phenoxy]methyl}quinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 2 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.00 Å R-free 0.245
9CW2 Structure of human endothelial nitric oxide synthase heme domain bound with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine dihydrochloride 提交 2024-07-29 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 KMI 4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 2.10 Å R-free 0.277
9CW2 Structure of human endothelial nitric oxide synthase heme domain bound with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine dihydrochloride 提交 2024-07-29 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 KMI 4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 6 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 2.10 Å R-free 0.277
9CW4 Structure of human endothelial nitric oxide synthase heme domain bound with 6-(3-fluoro-5-((methylamino)methyl)phenyl)-4-methylpyridin-2-amine dihydrochloride 提交 2024-07-29 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0H (6M)-6-{3-fluoro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 2.00 Å R-free 0.284
9CW4 Structure of human endothelial nitric oxide synthase heme domain bound with 6-(3-fluoro-5-((methylamino)methyl)phenyl)-4-methylpyridin-2-amine dihydrochloride 提交 2024-07-29 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0H (6M)-6-{3-fluoro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 2.00 Å R-free 0.284
9CW5 Structure of human endothelial nitric oxide synthase heme domain bound with 4-methyl-6-(3-((methylamino)methyl)-5-(trifluoromethyl)phenyl)pyridin-2-amine dihydrochloride 提交 2024-07-29 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0F (6P)-4-methyl-6-{3-[(methylamino)methyl]-5-(trifluoromethyl)phenyl}pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 1.88 Å R-free 0.228
9CW5 Structure of human endothelial nitric oxide synthase heme domain bound with 4-methyl-6-(3-((methylamino)methyl)-5-(trifluoromethyl)phenyl)pyridin-2-amine dihydrochloride 提交 2024-07-29 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0F (6P)-4-methyl-6-{3-[(methylamino)methyl]-5-(trifluoromethyl)phenyl}pyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 1.88 Å R-free 0.228
9CW6 Structure of human endothelial nitric oxide synthase heme domain bound with 6-(3-chloro-5-((dimethylamino)methyl)phenyl)-4-methylpyridin-2-amine dihydrochloride 提交 2024-07-29 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 41–480（440 aa） 片段：heme domain
链 B 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0N (6P)-6-{3-chloro-5-[(dimethylamino)methyl]phenyl}-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 2.15 Å R-free 0.266
9CW6 Structure of human endothelial nitric oxide synthase heme domain bound with 6-(3-chloro-5-((dimethylamino)methyl)phenyl)-4-methylpyridin-2-amine dihydrochloride 提交 2024-07-29 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 41–480（440 aa） 片段：heme domain
链 D 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0N (6P)-6-{3-chloro-5-[(dimethylamino)methyl]phenyl}-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 2.15 Å R-free 0.266
9CW7 Structure of human endothelial nitric oxide synthase heme domain bound with 4-methyl-5'-((methylamino)methyl)-[2,3'-bipyridin]-6-amine dihydrochloride 提交 2024-07-29 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 41–480（440 aa） 片段：heme domain
链 B 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0E (2M)-4-methyl-5'-[(methylamino)methyl][2,3'-bipyridin]-6-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 3 ZN ZINC ION × 1 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 1.83 Å R-free 0.228
9CW7 Structure of human endothelial nitric oxide synthase heme domain bound with 4-methyl-5'-((methylamino)methyl)-[2,3'-bipyridin]-6-amine dihydrochloride 提交 2024-07-29 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 41–480（440 aa） 片段：heme domain
链 D 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0E (2M)-4-methyl-5'-[(methylamino)methyl][2,3'-bipyridin]-6-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 3 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 1 ZN ZINC ION × 1 ACT ACETATE ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 1.83 Å R-free 0.228
9CW8 Structure of human endothelial nitric oxide synthase heme domain bound with 3-(6-amino-4-methylpyridin-2-yl)-5-((methylamino)methyl)benzonitrile dihydrochloride 提交 2024-07-29 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 41–480（440 aa） 片段：heme domain
链 B 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A3F (3P)-3-(6-amino-4-methylpyridin-2-yl)-5-[(methylamino)methyl]benzonitrile × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 1.92 Å R-free 0.232
9CW8 Structure of human endothelial nitric oxide synthase heme domain bound with 3-(6-amino-4-methylpyridin-2-yl)-5-((methylamino)methyl)benzonitrile dihydrochloride 提交 2024-07-29 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 41–480（440 aa） 片段：heme domain
链 D 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A3F (3P)-3-(6-amino-4-methylpyridin-2-yl)-5-[(methylamino)methyl]benzonitrile × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 1.92 Å R-free 0.232
9CW9 Structure of human endothelial nitric oxide synthase heme domain bound with 6-(2,3-difluoro-5-((methylamino)methyl)phenyl)-4-methylpyridin-2-amine dihydrochloride 提交 2024-07-29 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 41–480（440 aa） 片段：heme domain
链 B 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0B (6M)-6-{2,3-difluoro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 2.12 Å R-free 0.256
9CW9 Structure of human endothelial nitric oxide synthase heme domain bound with 6-(2,3-difluoro-5-((methylamino)methyl)phenyl)-4-methylpyridin-2-amine dihydrochloride 提交 2024-07-29 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 41–480（440 aa） 片段：heme domain
链 D 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0B (6M)-6-{2,3-difluoro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 2.12 Å R-free 0.256
9CWD Structure of human endothelial nitric oxide synthase heme domain bound with 6-(5-((dimethylamino)methyl)-2,3-difluorophenyl)-4-methylpyridin-2-amine dihydrochloride 提交 2024-07-29 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 41–480（440 aa） 片段：heme domain
链 B 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0K (6M)-6-{5-[(dimethylamino)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 1.92 Å R-free 0.252
9CWD Structure of human endothelial nitric oxide synthase heme domain bound with 6-(5-((dimethylamino)methyl)-2,3-difluorophenyl)-4-methylpyridin-2-amine dihydrochloride 提交 2024-07-29 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 41–480（440 aa） 片段：heme domain
链 D 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0K (6M)-6-{5-[(dimethylamino)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 1.92 Å R-free 0.252
9CWI Structure of human endothelial nitric oxide synthase heme domain bound with 6-(5-((3,3-difluoroazetidin-1-yl)methyl)-2,3-difluorophenyl)-4-methylpyridin-2-amine dihydrochloride 提交 2024-07-29 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 41–480（440 aa） 片段：heme domain
链 B 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0D (6M)-6-{5-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 1.73 Å R-free 0.222
9CWI Structure of human endothelial nitric oxide synthase heme domain bound with 6-(5-((3,3-difluoroazetidin-1-yl)methyl)-2,3-difluorophenyl)-4-methylpyridin-2-amine dihydrochloride 提交 2024-07-29 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 41–480（440 aa） 片段：heme domain
链 D 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0D (6M)-6-{5-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 1.73 Å R-free 0.222
9CWJ Structure of human endothelial nitric oxide synthase heme domain bound with 6-(5-((4,4-difluoropiperidin-1-yl)methyl)-2,3-difluorophenyl)-4-methylpyridin-2-amine dihydrochloride 提交 2024-07-29 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0A (6M)-6-{5-[(4,4-difluoropiperidin-1-yl)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 6 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 1.90 Å R-free 0.237
9CWJ Structure of human endothelial nitric oxide synthase heme domain bound with 6-(5-((4,4-difluoropiperidin-1-yl)methyl)-2,3-difluorophenyl)-4-methylpyridin-2-amine dihydrochloride 提交 2024-07-29 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0A (6M)-6-{5-[(4,4-difluoropiperidin-1-yl)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 1.90 Å R-free 0.237
9CWK Structure of human endothelial nitric oxide synthase heme domain bound with 6-(2,3-difluoro-5-(2-(methylamino)ethyl)phenyl)-4-methylpyridin-2-amine dihydrochloride 提交 2024-07-29 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0C (6M)-6-{2,3-difluoro-5-[2-(methylamino)ethyl]phenyl}-4-methylpyridin-2-amine × 2 ACT ACETATE ION × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 1.90 Å R-free 0.217
9CWK Structure of human endothelial nitric oxide synthase heme domain bound with 6-(2,3-difluoro-5-(2-(methylamino)ethyl)phenyl)-4-methylpyridin-2-amine dihydrochloride 提交 2024-07-29 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1A0C (6M)-6-{2,3-difluoro-5-[2-(methylamino)ethyl]phenyl}-4-methylpyridin-2-amine × 2 ACT ACETATE ION × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 2 CL CHLORIDE ION × 2 GD3 GADOLINIUM ION × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP
分辨率 1.90 Å R-free 0.217
9MWN Structure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide 提交 2025-01-17 构建体不同 配体/离子不同 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 41–481（441 aa） 片段：heme domain
链 B 41–481（441 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 H44 N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide × 2 ACT ACETATE ION × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.00 Å R-free 0.234
9MWN Structure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide 提交 2025-01-17 构建体不同 配体/离子不同 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 41–481（441 aa） 片段：heme domain
链 D 41–481（441 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 H44 N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide × 2 ACT ACETATE ION × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 2 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.00 Å R-free 0.234
9MWO Structure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide 提交 2025-01-17 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 B 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BTY N-[3-({[2-(4-{[(E)-(furan-2-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-2-carboximidamide × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.76 Å R-free 0.233
9MWO Structure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide 提交 2025-01-17 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 D 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BTY N-[3-({[2-(4-{[(E)-(furan-2-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-2-carboximidamide × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.76 Å R-free 0.233
9MWP Structure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(furan-3-carboximidamido)benzyl)amino)ethyl)phenyl)furan-3-carboximidamide 提交 2025-01-17 构建体不同 配体/离子不同 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 41–481（441 aa） 片段：heme domain
链 B 41–481（441 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BT1 N-[3-({[2-(4-{[(E)-(furan-3-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-3-carboximidamide × 2 ACT ACETATE ION × 4 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 5 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.86 Å R-free 0.214
9MWQ Structure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(isoxazole-3-carboximidamido)benzyl)amino)ethyl)phenyl)isoxazole-3-carboximidamide 提交 2025-01-17 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 B 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BT0 N-[3-({[2-(4-{[(E)-imino(1,2-oxazol-3-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,2-oxazole-3-carboximidamide × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 CA CALCIUM ION × 3 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.94 Å R-free 0.211
9MWQ Structure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(isoxazole-3-carboximidamido)benzyl)amino)ethyl)phenyl)isoxazole-3-carboximidamide 提交 2025-01-17 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 D 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BT0 N-[3-({[2-(4-{[(E)-imino(1,2-oxazol-3-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,2-oxazole-3-carboximidamide × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.94 Å R-free 0.211
9MWS Structure of human endothelial nitric oxide synthase heme domain bound with N-(3-(2-((3-(thiazole-5-carboximidamido)benzyl)amino)ethyl)phenyl)thiazole-5-carboximidamide 提交 2025-01-17 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 B 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BTX N-[3-({[2-(3-{[(Z)-imino(1,3-thiazol-5-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-5-carboximidamide × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 3 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 ZN ZINC ION × 1 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.90 Å R-free 0.203
9MWS Structure of human endothelial nitric oxide synthase heme domain bound with N-(3-(2-((3-(thiazole-5-carboximidamido)benzyl)amino)ethyl)phenyl)thiazole-5-carboximidamide 提交 2025-01-17 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 D 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BTX N-[3-({[2-(3-{[(Z)-imino(1,3-thiazol-5-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-5-carboximidamide × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 ZN ZINC ION × 1 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.90 Å R-free 0.203
9MWT Structure of human endothelial nitric oxide synthase heme domain bound with N-(3-(2-((3-(furan-2-carboximidamido)benzyl)amino)ethyl)phenyl)furan-2-carboximidamide 提交 2025-01-17 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 B 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BT6 N-[3-({[2-(3-{[(Z)-(furan-2-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-2-carboximidamide × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 ACT ACETATE ION × 2 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 ZN ZINC ION × 1 GOL GLYCEROL × 1 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.90 Å R-free 0.233
9MWT Structure of human endothelial nitric oxide synthase heme domain bound with N-(3-(2-((3-(furan-2-carboximidamido)benzyl)amino)ethyl)phenyl)furan-2-carboximidamide 提交 2025-01-17 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 D 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BT6 N-[3-({[2-(3-{[(Z)-(furan-2-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-2-carboximidamide × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 ACT ACETATE ION × 2 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.90 Å R-free 0.233
9MWU Structure of human endothelial nitric oxide synthase heme domain bound with N-(3-(((2-(3-(aminomethyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)methyl)phenyl)furan-2-carboximidamide 提交 2025-01-17 构建体不同 配体/离子不同 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 41–481（441 aa） 片段：heme domain
链 B 41–481（441 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BT2 N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}furan-2-carboximidamide × 2 ACT ACETATE ION × 3 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.74 Å R-free 0.182
9MWV Structure of human endothelial nitric oxide synthase heme domain bound with N-(3-(((2-(3-(aminomethyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)methyl)phenyl)thiophene-2-carboximidamide 提交 2025-01-17 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 B 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BT9 N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}thiophene-2-carboximidamide × 2 ACT ACETATE ION × 3 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 CA CALCIUM ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.90 Å R-free 0.218
9MWV Structure of human endothelial nitric oxide synthase heme domain bound with N-(3-(((2-(3-(aminomethyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)methyl)phenyl)thiophene-2-carboximidamide 提交 2025-01-17 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 D 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BT9 N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}thiophene-2-carboximidamide × 2 ACT ACETATE ION × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 3 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 ZN ZINC ION × 1 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.90 Å R-free 0.218
9MWW Structure of human endothelial nitric oxide synthase heme domain bound with N-(3-(((2-(3-(aminomethyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)methyl)phenyl)thiazole-5-carboximidamide 提交 2025-01-17 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 B 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BTW N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}-1,3-thiazole-5-carboximidamide × 2 ACT ACETATE ION × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 ZN ZINC ION × 1 CA CALCIUM ION × 2 GD GADOLINIUM ATOM × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.80 Å R-free 0.231
9MWW Structure of human endothelial nitric oxide synthase heme domain bound with N-(3-(((2-(3-(aminomethyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)methyl)phenyl)thiazole-5-carboximidamide 提交 2025-01-17 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 D 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BTW N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}-1,3-thiazole-5-carboximidamide × 2 ACT ACETATE ION × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 6 CL CHLORIDE ION × 2 ZN ZINC ION × 1 GD GADOLINIUM ATOM × 3 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.80 Å R-free 0.231
9MWX Structure of human endothelial nitric oxide synthase heme domain bound withN-(4-(2-((3-(thiazole-5-carboximidamido)benzyl)amino)ethyl)phenyl)thiazole-5-carboximidamide 提交 2025-01-17 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 B 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BT5 N-[3-({[2-(4-{[(Z)-imino(1,3-thiazol-5-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-5-carboximidamide × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 CA CALCIUM ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.84 Å R-free 0.234
9MWX Structure of human endothelial nitric oxide synthase heme domain bound withN-(4-(2-((3-(thiazole-5-carboximidamido)benzyl)amino)ethyl)phenyl)thiazole-5-carboximidamide 提交 2025-01-17 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 D 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BT5 N-[3-({[2-(4-{[(Z)-imino(1,3-thiazol-5-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-5-carboximidamide × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 3 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 ZN ZINC ION × 1 CA CALCIUM ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.84 Å R-free 0.234
9MZ1 Structure of human endothelial nitric oxide synthase heme domain bound with 7-(3-aminomethyl)phenyl-6-fluoro-4-methylquinoin-2-amine 提交 2025-01-22 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 B 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BUD (7P)-7-[3-(aminomethyl)phenyl]-6-fluoro-4-methylquinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.05 Å R-free 0.224
9MZ1 Structure of human endothelial nitric oxide synthase heme domain bound with 7-(3-aminomethyl)phenyl-6-fluoro-4-methylquinoin-2-amine 提交 2025-01-22 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 D 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BUD (7P)-7-[3-(aminomethyl)phenyl]-6-fluoro-4-methylquinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.05 Å R-free 0.224
9MZ2 Structure of human endothelial nitric oxide synthase heme domain bound with 2-(2-amino-6-fluoro-4-methylquinolin-7-yl)-5-(aminomethyl)phenol 提交 2025-01-22 构建体不同 配体/离子不同 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 41–480（440 aa） 片段：UNP residues 41-480
链 B 41–480（440 aa） 片段：UNP residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BUF (2M)-2-(2-amino-6-fluoro-4-methylquinolin-7-yl)-5-(aminomethyl)phenol × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 CA CALCIUM ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.99 Å R-free 0.227
9MZ2 Structure of human endothelial nitric oxide synthase heme domain bound with 2-(2-amino-6-fluoro-4-methylquinolin-7-yl)-5-(aminomethyl)phenol 提交 2025-01-22 构建体不同 配体/离子不同 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 41–480（440 aa） 片段：UNP residues 41-480
链 D 41–480（440 aa） 片段：UNP residues 41-480
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BUF (2M)-2-(2-amino-6-fluoro-4-methylquinolin-7-yl)-5-(aminomethyl)phenol × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.99 Å R-free 0.227
9MZ3 Structure of human endothelial nitric oxide synthase heme domain bound 2-(2-amino-6-fluoro-4-methylquinolin-7-yl)-5-(2-aminoethyl)phenol 提交 2025-01-22 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 B 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BUH (2M)-5-(2-aminoethyl)-2-(2-amino-6-fluoro-4-methylquinolin-7-yl)phenol × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 ACT ACETATE ION × 4 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 CA CALCIUM ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.95 Å R-free 0.250
9MZ3 Structure of human endothelial nitric oxide synthase heme domain bound 2-(2-amino-6-fluoro-4-methylquinolin-7-yl)-5-(2-aminoethyl)phenol 提交 2025-01-22 配体/离子不同 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 41–480（440 aa） 片段：heme domain
链 D 41–480（440 aa） 片段：heme domain
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BUH (2M)-5-(2-aminoethyl)-2-(2-amino-6-fluoro-4-methylquinolin-7-yl)phenol × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 ACT ACETATE ION × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.95 Å R-free 0.250
9MZ4 Structure of human endothelial nitric oxide synthase heme domain bound 7-(3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl)-6-fluoro-4-methylquinolin-2-amine 提交 2025-01-22 构建体不同 配体/离子不同 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 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BU3 (7P)-7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-6-fluoro-4-methylquinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 CA CALCIUM ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.94 Å R-free 0.254
9MZ4 Structure of human endothelial nitric oxide synthase heme domain bound 7-(3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl)-6-fluoro-4-methylquinolin-2-amine 提交 2025-01-22 构建体不同 配体/离子不同 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 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1BU3 (7P)-7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-6-fluoro-4-methylquinolin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 5 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.94 Å R-free 0.254
9Q4X Structure of human endothelial nitric oxide synthase heme domain bound with 6-((5-(2-(dimethylamino)ethyl)-2,3-difluorophenoxy)methyl)-4-methylpyridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1CN2 6-({5-[2-(dimethylamino)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 CA CALCIUM ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.15 Å R-free 0.261
9Q4X Structure of human endothelial nitric oxide synthase heme domain bound with 6-((5-(2-(dimethylamino)ethyl)-2,3-difluorophenoxy)methyl)-4-methylpyridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1CN2 6-({5-[2-(dimethylamino)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.15 Å R-free 0.261
9Q4Y Structure of human endothelial nitric oxide synthase heme domain bound with 6-((2,3-difluoro-5-(2-(methylamino)ethyl)phenoxy)methyl)-4-methylpyridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1CN3 6-({2,3-difluoro-5-[2-(methylamino)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 ZN ZINC ION × 1 CA CALCIUM ION × 2 GD GADOLINIUM ATOM × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.10 Å R-free 0.293
9Q4Y Structure of human endothelial nitric oxide synthase heme domain bound with 6-((2,3-difluoro-5-(2-(methylamino)ethyl)phenoxy)methyl)-4-methylpyridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1CN3 6-({2,3-difluoro-5-[2-(methylamino)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 ZN ZINC ION × 1 CA CALCIUM ION × 1 GD GADOLINIUM ATOM × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.10 Å R-free 0.293
9Q4Z Structure of human endothelial nitric oxide synthase heme domain bound with 6-((5-(2-(ethyl(methyl)amino)ethyl)-2,3-difluorophenxy)methyl)-4-methylphridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1CN4 6-[(5-{2-[ethyl(methyl)amino]ethyl}-2,3-difluorophenoxy)methyl]-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 CA CALCIUM ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.90 Å R-free 0.266
9Q4Z Structure of human endothelial nitric oxide synthase heme domain bound with 6-((5-(2-(ethyl(methyl)amino)ethyl)-2,3-difluorophenxy)methyl)-4-methylphridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1CN4 6-[(5-{2-[ethyl(methyl)amino]ethyl}-2,3-difluorophenoxy)methyl]-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.90 Å R-free 0.266
9Q51 Structure of human endothelial nitric oxide synthase heme domain bound with 6-((5-(2-(diethylamino)ethyl)-2,3-difluorophenxy)methyl)-4-methylpyridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1COA 6-({5-[2-(diethylamino)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.80 Å R-free 0.228
9Q51 Structure of human endothelial nitric oxide synthase heme domain bound with 6-((5-(2-(diethylamino)ethyl)-2,3-difluorophenxy)methyl)-4-methylpyridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1COA 6-({5-[2-(diethylamino)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.80 Å R-free 0.228
9Q52 Structure of human endothelial nitric oxide synthase heme domain bound with 6-((5-(2-(azetidin-1-yl)ethyl)-2,3-difluorophenxy)methyl)-4-methylpyridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1CN5 6-({5-[2-(azetidin-1-yl)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.25 Å R-free 0.275
9Q52 Structure of human endothelial nitric oxide synthase heme domain bound with 6-((5-(2-(azetidin-1-yl)ethyl)-2,3-difluorophenxy)methyl)-4-methylpyridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1CN5 6-({5-[2-(azetidin-1-yl)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.25 Å R-free 0.275
9Q53 Structure of human endothelial nitric oxide synthase heme domain bound with 6-((2,3-difluoro-5-(2-(piperidin-1-yl)ethyl)phenoxy)methyl)-4-methylpyridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1CN6 6-({2,3-difluoro-5-[2-(piperidin-1-yl)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.88 Å R-free 0.253
9Q53 Structure of human endothelial nitric oxide synthase heme domain bound with 6-((2,3-difluoro-5-(2-(piperidin-1-yl)ethyl)phenoxy)methyl)-4-methylpyridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1CN6 6-({2,3-difluoro-5-[2-(piperidin-1-yl)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 4 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 1.88 Å R-free 0.253
9Q54 Structure of human endothelial nitric oxide synthase heme domain bound with 6-((2,3-difluoro-5-(2-(3-fluoroazetidin-1-yl)ethyl)phenoxy)methyl)-4-methylpyridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1CN7 6-({2,3-difluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 2 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.13 Å R-free 0.281
9Q54 Structure of human endothelial nitric oxide synthase heme domain bound with 6-((2,3-difluoro-5-(2-(3-fluoroazetidin-1-yl)ethyl)phenoxy)methyl)-4-methylpyridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1CN7 6-({2,3-difluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.13 Å R-free 0.281
9Q55 Structure of human endothelial nitric oxide synthase heme domain bound with 6-((2,3-difluoro-5-(2-(4-fluoropiperidin-1-yl)ethyl)phenoxy)methyl)-4-methylpyridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1CN8 6-({2,3-difluoro-5-[2-(4-fluoropiperidin-1-yl)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 3 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 ZN ZINC ION × 1 CA CALCIUM ION × 2 GD GADOLINIUM ATOM × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.10 Å R-free 0.229
9Q55 Structure of human endothelial nitric oxide synthase heme domain bound with 6-((2,3-difluoro-5-(2-(4-fluoropiperidin-1-yl)ethyl)phenoxy)methyl)-4-methylpyridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1CN8 6-({2,3-difluoro-5-[2-(4-fluoropiperidin-1-yl)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 3 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 ZN ZINC ION × 1 GD GADOLINIUM ATOM × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.10 Å R-free 0.229
9Q58 Structure of human endothelial nitric oxide synthase heme domain bound with 6-((5-(2-(4,4-difluoropiperidin-1-yl)ethyl-2,3-difluorophenoxy)methyl)-4-methylpyridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 B 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1CN9 6-({5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 2 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.03 Å R-free 0.259
9Q58 Structure of human endothelial nitric oxide synthase heme domain bound with 6-((5-(2-(4,4-difluoropiperidin-1-yl)ethyl-2,3-difluorophenoxy)methyl)-4-methylpyridin-2-amine 提交 2025-08-20 构建体不同 配体/离子不同 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 41–480（440 aa）
链 D 41–480（440 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 H4B 5,6,7,8-TETRAHYDROBIOPTERIN × 2 A1CN9 6-({5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 4 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 GD GADOLINIUM ATOM × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP
分辨率 2.03 Å R-free 0.259

共 94 个其他 PDB 条目、182 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 NOS3_HUMAN
Isoform P29474-3
PDB实体 1
链与序列区间 作者链 A； PDB构建体 1–440； UniProt 41–480 作者链 B； PDB构建体 1–440； UniProt 41–480 作者链 C； PDB构建体 1–440； UniProt 41–480 作者链 D； PDB构建体 1–440； UniProt 41–480

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

SAXS profile for 9mwr

P(r) 距离分布 P(r) Distribution

P(r) distribution for 9mwr
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2. 结构基本信息 2. Structure Basics

条目编号 entry_id9mwr
沉积日期 deposition_date2025-01-17
结构标题 titleStructure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(thiazole-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiazole-2-carboximidamide
关键词 keywordsnitric oxide synthase inhibitor binding, OXIDOREDUCTASE; OXIDOREDUCTASE
实验方法 methodX-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_guinier42.91 Å
回转半径 Rg (电子) rg_electron42.63 Å
零角强度 I(0) i01059430000.00
分子量 molecular_weight178130.0 kDa
排除体积 excluded_volume171670 ų
包络体积 envelope_volume300540 ų
水化壳体积 shell_volume58552 ų
包络直径 envelope_diameter149.6 Å
壳层 Rg shell_rg47.54 Å
包络 Rg envelope_rg42.52 Å
形状 Rg shape_rg42.67 Å
总 Rg total_rg42.73 Å
总原子数 total_atoms13427
残基数 n_residues1611
球谐函数阶数 n_harmonics20
q 范围 q_range— – 0.5000 Å−1
数据点数 n_points101
壳层类型 shell_typedirectional
溶剂电子密度 solvent_density0.3340 e/ų
壳层衬度 contrast_shell0.0300 e/ų
CRYSOL 版本 crysol_version4.1.3
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4. P(r) 距离分布 (GNOM 反演) 4. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax140.5 Å
Rg (实空间) rg_real42.95 Å
Rg 误差 (实空间) rg_real_error1.55 Å
I(0) (实空间) i0_real1.0590e+09
I(0) 误差 (实空间) i0_real_error1.9220e+07
Rg (倒空间) rg_reciprocal42.91 Å
I(0) (倒空间) i0_reciprocal1059000000.0000
解质量估计 total_estimate0.8863
解质量评级 solution_quality GOOD a GOOD solution
P(r) 峰数 n_peaks1
主峰位置 r_peak_primary41.8 Å
偏度 Skewness skewness0.282
峰度 Kurtosis kurtosis-0.604
角度范围 angular_range— – 0.1850 Å−1
当前正则化参数 α current_alpha0.0000
最高正则化参数 α highest_alpha141800000.0000
实空间数据点数 n_real_points38
GNOM 版本 gnom_version4.1.3
质量判据 quality_criteria AN1: 0.000; Oscil: 0.903; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.977; Smooth: 0.839
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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 (12)

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8. 引用文献 (1)

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9. 文件与曲线 (10)