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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3JT4
 | | Structure of neuronal nitric oxide synthase heme domain complexed with N~5~-[(3-(ethylsulfanyl)propanimidoyl]-L-ornithine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2009-09-11 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Heme-coordinating inhibitors of neuronal nitric oxide synthase. Iron-thioether coordination is stabilized by hydrophobic contacts without increased inhibitor potency.
J.Am.Chem.Soc., 132, 2010
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3JT7
 | | Structure of neuronal nitric oxide synthase heme domain complexed with N~5~-[2-(propylsulfanyl)ethanimidoyl]-L-ornithine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2009-09-11 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Heme-coordinating inhibitors of neuronal nitric oxide synthase. Iron-thioether coordination is stabilized by hydrophobic contacts without increased inhibitor potency.
J.Am.Chem.Soc., 132, 2010
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3JT5
 | | Structure of neuronal nitric oxide synthase heme domain complexed with N~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2009-09-11 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Heme-coordinating inhibitors of neuronal nitric oxide synthase. Iron-thioether coordination is stabilized by hydrophobic contacts without increased inhibitor potency.
J.Am.Chem.Soc., 132, 2010
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3JT9
 | | Structure of neuronal nitric oxide synthase heme domain in the ferrous state complexed with N~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2009-09-11 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Heme-coordinating inhibitors of neuronal nitric oxide synthase. Iron-thioether coordination is stabilized by hydrophobic contacts without increased inhibitor potency.
J.Am.Chem.Soc., 132, 2010
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3JT6
 | | Structure of neuronal nitric oxide synthase heme domain complexed with N~5~-[4-(methylsulfanyl)butanimidoyl]-L-ornithine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2009-09-11 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Heme-coordinating inhibitors of neuronal nitric oxide synthase. Iron-thioether coordination is stabilized by hydrophobic contacts without increased inhibitor potency.
J.Am.Chem.Soc., 132, 2010
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3JT3
 | | Structure of neuronal nitric oxide synthase heme domain complexed with N~5~-[2-(methylsulfanyl)ethanimidoyl]-L-ornithine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2009-09-11 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Heme-coordinating inhibitors of neuronal nitric oxide synthase. Iron-thioether coordination is stabilized by hydrophobic contacts without increased inhibitor potency.
J.Am.Chem.Soc., 132, 2010
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3N2R
 | | Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R/3S,4S)-4-(3-Phenoxyphenoxy)pyrrolidin-3-yl)methyl)pyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2010-05-18 | | Release date: | 2010-08-18 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based design, synthesis, and biological evaluation of lipophilic-tailed monocationic inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 18, 2010
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3NLM
 | | Structure of neuronal nitric oxide synthase heme domain in complex with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
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3NLQ
 | | Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | | Descriptor: | 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
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3NLV
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-(2,2-Difluoro-2-(3-fluorophenyl)ethylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2011-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
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3NLN
 | | Structure of neuronal nitric oxide synthase R349A mutant heme domain in complex with 6-{{(3'R,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
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3NLZ
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-(2,2-Difluoro-2-phenylethylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2011-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
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3NLK
 | | Structure of neuronal nitric oxide synthase R349A mutant heme domain in complex with 6-{{(3'S,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
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3NLY
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(4-fluorophenyl)ethylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2011-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
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3NLI
 | | Structure of endothelial nitric oxide synthase N368D mutant heme domain complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-03 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
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3NLX
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-fluorophenyl)ethylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2011-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
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3NM0
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-(2,2-Difluoro-2-phenylethylamino)ethoxy) pyrrolidin-3-yl)methyl)-4-methyl-3,4,5,6-tetrahydropyridin-2-amine | | Descriptor: | (4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2011-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
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3NLT
 | | Structure of endothelial nitric oxide synthase heme domain complexed with N1-{(3'S,4'S)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}- N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-({(3S,4S)-4-[2-({2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}amino)ethoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine, CACODYLIC ACID, ... | | Authors: | Xue, F, Li, H, Fang, J, Delker, S.L, Poulos, T.L, Silverman, R.B. | | Deposit date: | 2010-06-21 | | Release date: | 2011-01-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
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3NLR
 | | Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with 6-{{(3'R,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
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3NLH
 | | Structure of endothelial nitric oxide synthase heme domain N368D mutant complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-03 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
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3NLU
 | | Structure of endothelial nitric oxide synthase heme domain complexed with N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Xue, F, Li, H, Fang, J, Delker, S.L, Poulos, T.L, Silverman, R.B. | | Deposit date: | 2010-06-21 | | Release date: | 2011-01-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
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3NLP
 | | Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with 6-{{(3'S,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
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3NLO
 | | Structure of neuronal nitric oxide synthase R349A mutant heme domain in complex with 6-{{(3'S,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | | Descriptor: | 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
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3NLJ
 | | Structure of neuronal nitric oxide synthase D597N/M336V/Y706A triple mutant heme domain complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy] pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-03 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
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