Nitric oxide synthase, endothelial
Homo sapiens
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 41–480 Chain B； UniProt 41–480 | Fragment：UNP residues 41-480 | 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 crystallization conditions：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 | Resolution 2.20 Å R-free 0.287 |
| 2 | Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain C； UniProt 41–480 Chain D； UniProt 41–480 | Fragment：UNP residues 41-480 | 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 crystallization conditions：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 | Resolution 2.20 Å R-free 0.287 |
Other States of the Same Protein in the Database
Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.
| Other PDB | Difference from Current Entry 5UOC | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1M9J human endothelial nitric oxide synthase with chlorzoxazone bound Deposited 2002-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
66–480（415 aa）
Fragment：oxygenase domain
Chain B
66–480（415 aa）
Fragment：oxygenase domain
|
Not recorded | ZN ZINC ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 CLW CHLORZOXAZONE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；NaCl, MPD, PEG, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
|
Resolution 2.43 Å R-free 0.272 |
| 1M9K Human Endothelial Nitric Oxide Synthase with 7-Nitroindazole Bound Deposited 2002-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
66–480（415 aa）
Fragment：oxygenase domain
Chain B
66–480（415 aa）
Fragment：oxygenase domain
|
Not recorded | ZN ZINC ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 7NI 7-NITROINDAZOLE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；NaCl, MPD, PEG, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.01 Å R-free 0.224 |
| 1M9M human endothelial nitric oxide synthase with 6-nitroindazole bound Deposited 2002-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
66–480（415 aa）
Fragment：oxygenase domain
Chain B
66–480（415 aa）
Fragment：oxygenase domain
|
Not recorded | 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 crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；NaCl, MPD, PEG, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.96 Å R-free 0.223 |
| 1M9Q human endothelial nitric oxide synthase with 5-nitroindazole bound Deposited 2002-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
66–480（415 aa）
Fragment：oxygenase domain
Chain B
66–480（415 aa）
Fragment：oxygenase domain
|
Not recorded | 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 crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；NaCl, MPD, PEG, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.01 Å R-free 0.226 |
| 1M9R human endothelial nitric oxide synthase with 3-Bromo-7-Nitroindazole bound Deposited 2002-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
66–480（415 aa）
Fragment：oxygenase domain
Chain B
66–480（415 aa）
Fragment：oxygenase domain
|
Not recorded | ZN ZINC ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 INE 3-BROMO-7-NITROINDAZOLE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；NaCl, MPD, PEG, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.56 Å R-free 0.266 |
| 1NIW Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin Deposited 2002-12-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
492–511（20 aa）
Fragment：Calmodulin binding region
|
Not recorded | CA CALCIUM ION × 4 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5；298 K；Polyethylene glycol, ammonium sulfate, pH 5, VAPOR DIFFUSION, temperature 298K
|
Resolution 2.05 Å R-free 0.249 |
| 1NIW Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin Deposited 2002-12-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
492–511（20 aa）
Fragment：Calmodulin binding region
|
Not recorded | CA CALCIUM ION × 4 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5；298 K；Polyethylene glycol, ammonium sulfate, pH 5, VAPOR DIFFUSION, temperature 298K
|
Resolution 2.05 Å R-free 0.249 |
| 1NIW Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin Deposited 2002-12-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain F
492–511（20 aa）
Fragment：Calmodulin binding region
|
Not recorded | CA CALCIUM ION × 4 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5；298 K；Polyethylene glycol, ammonium sulfate, pH 5, VAPOR DIFFUSION, temperature 298K
|
Resolution 2.05 Å R-free 0.249 |
| 1NIW Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin Deposited 2002-12-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain H
492–511（20 aa）
Fragment：Calmodulin binding region
|
Not recorded | CA CALCIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5；298 K；Polyethylene glycol, ammonium sulfate, pH 5, VAPOR DIFFUSION, temperature 298K
|
Resolution 2.05 Å R-free 0.249 |
| 1NIW Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin Deposited 2002-12-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric |
Chain B
492–511（20 aa）
Fragment：Calmodulin binding region
Chain D
492–511（20 aa）
Fragment：Calmodulin binding region
Chain F
492–511（20 aa）
Fragment：Calmodulin binding region
Chain H
492–511（20 aa）
Fragment：Calmodulin binding region
|
Not recorded | CA CALCIUM ION × 16 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5；298 K；Polyethylene glycol, ammonium sulfate, pH 5, VAPOR DIFFUSION, temperature 298K
|
Resolution 2.05 Å R-free 0.249 |
| 1NIW Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin Deposited 2002-12-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric |
Chain B
492–511（20 aa）
Fragment：Calmodulin binding region
Chain D
492–511（20 aa）
Fragment：Calmodulin binding region
Chain F
492–511（20 aa）
Fragment：Calmodulin binding region
Chain H
492–511（20 aa）
Fragment：Calmodulin binding region
|
Not recorded | CA CALCIUM ION × 16 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5；298 K；Polyethylene glycol, ammonium sulfate, pH 5, VAPOR DIFFUSION, temperature 298K
|
Resolution 2.05 Å R-free 0.249 |
| 1NIW Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin Deposited 2002-12-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 7 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain D
492–511（20 aa）
Fragment：Calmodulin binding region
Chain H
492–511（20 aa）
Fragment：Calmodulin binding region
|
Not recorded | CA CALCIUM ION × 8 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5；298 K；Polyethylene glycol, ammonium sulfate, pH 5, VAPOR DIFFUSION, temperature 298K
|
Resolution 2.05 Å R-free 0.249 |
| 1NIW Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin Deposited 2002-12-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 8 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
492–511（20 aa）
Fragment：Calmodulin binding region
Chain F
492–511（20 aa）
Fragment：Calmodulin binding region
|
Not recorded | CA CALCIUM ION × 8 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5；298 K；Polyethylene glycol, ammonium sulfate, pH 5, VAPOR DIFFUSION, temperature 298K
|
Resolution 2.05 Å R-free 0.249 |
| 2LL7 Solution NMR structure of CaM bound to the eNOS CaM binding domain peptide Deposited 2011-10-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
493–509（17 aa）
Fragment：Calmodulin-binding region residues 493-509
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6；298 K；Pressure ambient
NMR sample composition
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
|
Resolution not provided |
| 2N8J Structure and 15N relaxation data of Calmodulin bound to the endothelial Nitric Oxide Synthase Calmodulin Binding Domain Peptide at Physiological Calcium Concentration Deposited 2015-10-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
491–512（22 aa）
Fragment：UNP residues 491-512
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7.2；298 K；Ionic strength (raw mmCIF value) 0.150；Pressure ambient
NMR sample composition
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
|
Resolution not provided |
| 3EAH Structure of inhibited human eNOS oxygenase domain Deposited 2008-08-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
66–492（427 aa）
Chain B
66–492（427 aa）
|
Not recorded | 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 crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.44 Å R-free 0.258 |
| 3NOS HUMAN ENDOTHELIAL NITRIC OXIDE SYNTHASE WITH ARGININE SUBSTRATE Deposited 1999-02-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
66–492（427 aa）
Fragment：OXYGENASE DOMAIN
Chain B
66–492（427 aa）
Fragment：OXYGENASE DOMAIN
|
Not recorded | 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 crystallization conditions
pH 6.7；pH 6.70
|
Resolution 2.40 Å R-free 0.308 |
| 4D1O Structure of human endothelial nitric oxide synthase heme domain with L-Arg bound Deposited 2014-05-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：RESIDUES 41-480
Chain B
41–480（440 aa）
Fragment：RESIDUES 41-480
|
Not recorded | 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 crystallization conditions
pH 7.5；10-12% PEG3350, 0.1M BIS TRIS, PH7.5, 0.3M MG ACETATE, 0.1M GDCL3, 5 MM TCEP
|
Resolution 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 Deposited 2014-05-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
pH 7.5；10-12% PEG3350 0.1M BIS TRIS, PH7.5 0.3M MG ACETATE, 0.1M GDCL3, 5 MM TCEP
|
Resolution 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 Deposited 2017-01-31 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：UNP residues 41-480
Chain B
41–480（440 aa）
Fragment：UNP residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2017-01-31 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：UNP residues 41-480
Chain D
41–480（440 aa）
Fragment：UNP residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2017-01-31 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：UNP residues 41-480
Chain B
41–480（440 aa）
Fragment：UNP residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2017-01-31 | Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：UNP residues 41-480
Chain D
41–480（440 aa）
Fragment：UNP residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2017-01-31 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：UNP residues 41-480
Chain B
41–480（440 aa）
Fragment：UNP residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2017-01-31 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：UNP residues 41-480
Chain B
41–480（440 aa）
Fragment：UNP residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2017-01-31 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：UNP residues 41-480
Chain D
41–480（440 aa）
Fragment：UNP residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 2.29 Å R-free 0.279 |
| 5VVB Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile Deposited 2017-05-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：residues 41-480
Chain B
41–480（440 aa）
Fragment：residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2017-05-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：residues 41-480
Chain D
41–480（440 aa）
Fragment：residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2017-05-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：residues 41-480
Chain B
41–480（440 aa）
Fragment：residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2017-05-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：residues 41-480
Chain D
41–480（440 aa）
Fragment：residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2017-05-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：residues 41-480
Chain B
41–480（440 aa）
Fragment：residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2017-05-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：residues 41-480
Chain D
41–480（440 aa）
Fragment：residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 2.25 Å R-free 0.269 |
| 5XOF Crystal structure of human paired immunoglobulin-like type 2 receptor alpha with synthesized glycopeptide I Deposited 2017-05-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Heteromer；Protein × 2 PDB declaration: dimeric |
Chain O
30–36（7 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris-HCl pH8.5, 25% (w/v) PEG 6000
|
Resolution 1.96 Å R-free 0.269 |
| 5XOF Crystal structure of human paired immunoglobulin-like type 2 receptor alpha with synthesized glycopeptide I Deposited 2017-05-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Heteromer；Protein × 2 PDB declaration: dimeric |
Chain P
30–36（7 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris-HCl pH8.5, 25% (w/v) PEG 6000
|
Resolution 1.96 Å R-free 0.269 |
| 5XOF Crystal structure of human paired immunoglobulin-like type 2 receptor alpha with synthesized glycopeptide I Deposited 2017-05-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Other combination Heteromer；Protein × 2 PDB declaration: dimeric |
Chain Q
30–36（7 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris-HCl pH8.5, 25% (w/v) PEG 6000
|
Resolution 1.96 Å R-free 0.269 |
| 5XOF Crystal structure of human paired immunoglobulin-like type 2 receptor alpha with synthesized glycopeptide I Deposited 2017-05-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Other combination Heteromer；Protein × 2 PDB declaration: dimeric |
Chain R
30–36（7 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris-HCl pH8.5, 25% (w/v) PEG 6000
|
Resolution 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 Deposited 2017-09-01 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：UNP residues 41-480
Chain B
41–480（440 aa）
Fragment：UNP residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2017-09-01 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：UNP residues 41-480
Chain D
41–480（440 aa）
Fragment：UNP residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 2.08 Å R-free 0.239 |
| 6AV7 Structure of human endothelial nitric oxide synthase heme domain in complex with HW69 Deposited 2017-09-01 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：UNP residues 41-480
Chain B
41–480（440 aa）
Fragment：UNP residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 1.92 Å R-free 0.254 |
| 6AV7 Structure of human endothelial nitric oxide synthase heme domain in complex with HW69 Deposited 2017-09-01 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：UNP residues 41-480
Chain D
41–480（440 aa）
Fragment：UNP residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2018-02-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2018-02-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2018-02-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2018-02-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain E
41–480（440 aa）
Chain F
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2019-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2021-03-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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) Deposited 2022-03-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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) Deposited 2022-03-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-12-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-12-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-12-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-12-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-12-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-12-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-12-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-12-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-12-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-12-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-12-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-12-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-12-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-12-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-12-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2022-12-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2023-10-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2023-10-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2023-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Mutation：E361Q Mutation：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 crystallization conditions
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
|
Resolution 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 Deposited 2023-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Mutation：E361Q Mutation：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 crystallization conditions
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
|
Resolution 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 Deposited 2023-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Mutation：P370N Mutation：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 crystallization conditions
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
|
Resolution 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 Deposited 2023-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Mutation：P370N Mutation：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 crystallization conditions
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
|
Resolution 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 Deposited 2023-10-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2023-10-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-05-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-05-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：heme domain
Chain B
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：heme domain
Chain D
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：heme domain
Chain B
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：heme domain
Chain D
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：heme domain
Chain B
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：heme domain
Chain D
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：heme domain
Chain B
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：heme domain
Chain D
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：heme domain
Chain B
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：heme domain
Chain D
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：heme domain
Chain B
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：heme domain
Chain D
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2024-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–481（441 aa）
Fragment：heme domain
Chain B
41–481（441 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–481（441 aa）
Fragment：heme domain
Chain D
41–481（441 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：heme domain
Chain B
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：heme domain
Chain D
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–481（441 aa）
Fragment：heme domain
Chain B
41–481（441 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：heme domain
Chain B
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：heme domain
Chain D
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 1.94 Å R-free 0.211 |
| 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：heme domain
Chain B
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 1.97 Å R-free 0.211 |
| 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：heme domain
Chain D
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 1.97 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：heme domain
Chain B
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：heme domain
Chain D
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：heme domain
Chain B
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：heme domain
Chain D
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–481（441 aa）
Fragment：heme domain
Chain B
41–481（441 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：heme domain
Chain B
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：heme domain
Chain D
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：heme domain
Chain B
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：heme domain
Chain D
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：heme domain
Chain B
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：heme domain
Chain D
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：heme domain
Chain B
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：heme domain
Chain D
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-22 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：UNP residues 41-480
Chain B
41–480（440 aa）
Fragment：UNP residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-22 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：UNP residues 41-480
Chain D
41–480（440 aa）
Fragment：UNP residues 41-480
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Fragment：heme domain
Chain B
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Fragment：heme domain
Chain D
41–480（440 aa）
Fragment：heme domain
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-01-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
41–480（440 aa）
Chain B
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 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 Deposited 2025-08-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
41–480（440 aa）
Chain D
41–480（440 aa）
|
Not recorded | 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 crystallization conditions
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
|
Resolution 2.03 Å R-free 0.259 |
94 other PDB entries and 182 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | NOS3_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 1–440； UniProt 41–480 Author chain B； PDBConstruct 1–440； UniProt 41–480 Author chain C； PDBConstruct 1–440； UniProt 41–480 Author chain D； PDBConstruct 1–440； UniProt 41–480 |
