3PNE
 
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-chlorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S, Poulos, T.L. | | Deposit date: | 2010-11-18 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Improved synthesis of chiral pyrrolidine inhibitors and their binding properties to neuronal nitric oxide synthase.
J.Med.Chem., 54, 2011
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3RQP
 | | Structure of the endothelial nitric oxide synthase heme domain in complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[(2R)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2011-04-28 | | Release date: | 2012-05-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 21, 2013
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3RQK
 | | Structure of the neuronal nitric oxide synthase heme domain in complex with 4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine and its isomer | | Descriptor: | 4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2011-04-28 | | Release date: | 2012-05-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 21, 2013
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3RQL
 | | Structure of the neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl)cyclopropylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2011-04-28 | | Release date: | 2012-05-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 21, 2013
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3RQJ
 | | Structure of the neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((1S,2R)-2-(3-Fluorophenyl)cyclopropylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2011-04-28 | | Release date: | 2012-05-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 21, 2013
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3QE2
 | | Crystal Structure of Human NADPH-Cytochrome P450 Reductase | | Descriptor: | CALCIUM ION, FLAVIN MONONUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Xia, C, Marohnic, C, Panda, S.P, Masters, B.S, Kim, J.-J.P. | | Deposit date: | 2011-01-19 | | Release date: | 2011-08-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural basis for human NADPH-cytochrome P450 oxidoreductase deficiency.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3QFT
 | | Crystal Structure of NADPH-Cytochrome P450 Reductase (FAD/NADPH domain and R457H Mutant) | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADPH--cytochrome P450 reductase | | Authors: | Xia, C, Marohnic, C, Panda, S.P, Masters, B.S, Kim, J.-J.P. | | Deposit date: | 2011-01-22 | | Release date: | 2011-08-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural basis for human NADPH-cytochrome P450 oxidoreductase deficiency.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3QFC
 | | Crystal Structure of Human NADPH-Cytochrome P450 (V492E mutant) | | Descriptor: | CALCIUM ION, FLAVIN MONONUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Xia, C, Marohnic, C, Panda, S.P, Masters, B.S, Kim, J.-J.P. | | Deposit date: | 2011-01-21 | | Release date: | 2011-08-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis for human NADPH-cytochrome P450 oxidoreductase deficiency.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3RQO
 | | Structure of the endothelial nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl)cyclopropylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2011-04-28 | | Release date: | 2012-05-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 21, 2013
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3RQN
 | | Structure of the neuronal nitric oxide synthase heme domain in complex with 6-(((3*R*,4*R*)-4-(2-(((*S* )-1-(3-fluorophenyl)propan-2-yl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[(2S)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2011-04-28 | | Release date: | 2012-05-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 21, 2013
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2HX4
 | | Rat nNOS heme domain complexed with 4-N-(Nw-nitro-L-argininyl)-trans-4-hydroxyamino-L-proline amide | | Descriptor: | (4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L-ORNITHYL}AMINO)-L-PROLINAMIDE, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Igarashi, J, Li, H, Poulos, T.L. | | Deposit date: | 2006-08-02 | | Release date: | 2007-04-24 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Based Design and Synthesis of N(omega)-Nitro-l-Arginine-Containing Peptidomimetics as Selective Inhibitors of Neuronal Nitric Oxide Synthase. Displacement of the Heme Structural Water.
J.Med.Chem., 50, 2007
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2HX2
 | | Bovine eNOS heme domain complexed with (4S)-N-{4-Amino-5-[(2-aminoethyl)-hydroxyamino]-pentyl}-N'-nitroguanidine | | Descriptor: | (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Igarashi, J, Li, H, Poulos, T.L. | | Deposit date: | 2006-08-02 | | Release date: | 2007-04-24 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Based Design and Synthesis of N(omega)-Nitro-l-Arginine-Containing Peptidomimetics as Selective Inhibitors of Neuronal Nitric Oxide Synthase. Displacement of the Heme Structural Water.
J.Med.Chem., 50, 2007
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2HX3
 | | Rat nNOS heme domain complexed with (4S)-N-{4-Amino-5-[(2-aminoethyl)-hydroxyamino]-pentyl}-N'-nitroguanidine | | Descriptor: | (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Igarashi, J, Li, H, Poulos, T.L. | | Deposit date: | 2006-08-02 | | Release date: | 2007-04-24 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Design and Synthesis of N(omega)-Nitro-l-Arginine-Containing Peptidomimetics as Selective Inhibitors of Neuronal Nitric Oxide Synthase. Displacement of the Heme Structural Water.
J.Med.Chem., 50, 2007
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4D35
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3- fluorophenyl)propan-1-amine | | Descriptor: | 3-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2015-03-04 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4D34
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N-(3- fluorophenethyl)ethan-1-amine | | Descriptor: | 2-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}ethanamine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2015-03-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4D37
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl) pyrimidin-4-yl]ethanamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2015-03-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4D36
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3- chlorophenyl)propan-1-amine | | Descriptor: | 3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2015-03-04 | | Method: | X-RAY DIFFRACTION (2.052 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4D2Y
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with (1R,2R)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine | | Descriptor: | (1R,2R)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.981 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4D38
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with (1R,2R)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine | | Descriptor: | (1R,2R)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2015-03-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4D30
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridin- 3-yl)propan-1-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyridin-3-yl)propan-1-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.962 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4D39
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N-(3-cyanobenzyl) ethan-1-amine | | Descriptor: | 3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2015-03-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4D31
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N-(3-cyanobenzyl) ethan-1-amine | | Descriptor: | 3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4D3A
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 3-(3-fluorophenyl)-N-2-(2-(5-methyl-1H-imidazol-1-yl) pyrimidin-4-yl)ethylpropan-1-amine | | Descriptor: | 3-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2015-03-04 | | Method: | X-RAY DIFFRACTION (2.252 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4D32
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-(3-fluorophenyl)-N-2-(2-(5-methyl-1H-imidazol-1-yl) pyrimidin-4-yl)ethylpropan-1-amine | | Descriptor: | 3-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.103 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4D33
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with (N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3- fluorophenethyl)ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, BETA-MERCAPTOETHANOL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.087 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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