5SYM
 
 | | Cocrystal structure of the human acyl protein thioesterase 1 with an isoform-selective inhibitor, ML348 | | Descriptor: | 1,2-ETHANEDIOL, Acyl-protein thioesterase 1, CHLORIDE ION, ... | | Authors: | Stuckey, J.A, Labby, K.J, Meagher, J.L, Won, S.J, Martin, B.R. | | Deposit date: | 2016-08-11 | | Release date: | 2016-10-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Molecular Mechanism for Isoform-Selective Inhibition of Acyl Protein Thioesterases 1 and 2 (APT1 and APT2).
ACS Chem. Biol., 11, 2016
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5SYN
 | | Cocrystal structure of the human acyl protein thioesterase 2 with an isoform-selective inhibitor, ML349 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5lambda~6~-thieno[3,2-c][1]benzothiopyran-5,5(4H)-dione, Acyl-protein thioesterase 2 | | Authors: | Stuckey, J.A, Labby, K.J, Meagher, J.L, Won, S.J, Martin, B.R. | | Deposit date: | 2016-08-11 | | Release date: | 2016-10-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Molecular Mechanism for Isoform-Selective Inhibition of Acyl Protein Thioesterases 1 and 2 (APT1 and APT2).
ACS Chem. Biol., 11, 2016
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3TYN
 | | Structure of neuronal nitric oxide synthase heme domain in complex with 2-(((2-(((3S,4S)-4-((6-amino-4-methylpyridin-2-yl)methyl)pyrrolidin-3-yl)oxy)ethyl)amino)methyl)phenol | | Descriptor: | 2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-09-26 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.968 Å) | | Cite: | Intramolecular hydrogen bonding: A potential strategy for more bioavailable inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 20, 2012
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3TYL
 | | Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-((2-fluorobenzyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-09-26 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Intramolecular hydrogen bonding: A potential strategy for more bioavailable inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 20, 2012
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3TYO
 | | Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-((furan-2-ylmethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-09-26 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.927 Å) | | Cite: | Intramolecular hydrogen bonding: A potential strategy for more bioavailable inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 20, 2012
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3TYM
 | | Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-((2-methoxybenzyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-09-26 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Intramolecular hydrogen bonding: A potential strategy for more bioavailable inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 20, 2012
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4EUX
 | | Structure of neuronal nitric oxide synthase heme domain in complex with 6-(5-(((3R,4R)-4-((6-amino-4-methylpyridin-2-yl)methyl)pyrrolidin-3-yl)oxy)pentyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2012-04-25 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
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3PNG
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2-fluoro-2-(3-fluorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[(2R)-2-fluoro-2-(3-fluorophenyl)ethyl]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: | 2011-10-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.88 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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3PNH
 | | Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in complex with 6-(((3R,4R)-4-(2-((2-FLUORO-2-(3-FLUOROPHENYL) ETHYL)AMINO)ETHOXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[(2R)-2-fluoro-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: | 2010-11-18 | | Release date: | 2011-10-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.93 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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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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3PNF
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(2-chlorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(2-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 (1.94 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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3RQM
 | | Structure of the neuronal 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 (1.95 Å) | | Cite: | Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 21, 2013
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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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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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3SVQ
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(2,3-difluorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-07-12 | | Release date: | 2011-09-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.18 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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3SVP
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-chloro-5-fluorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-chloro-5-fluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-07-12 | | Release date: | 2011-09-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.05 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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3UFO
 | | Structure of rat nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-((5-(3-fluorophenyl)pentyl)oxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-11-01 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.169 Å) | | Cite: | Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
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3UFV
 | | Structure of rat nitric oxide synthase heme domain in complex with 4-methyl-6-(((3R,4R)-4-((5-(4-methylpyridin-2-yl)pentyl)oxy)pyrrolidin-3-yl)methyl)pyridin-2-amine | | Descriptor: | 4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-11-01 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.078 Å) | | Cite: | Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
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3UFQ
 | | Structure of rat nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(((E)-5-(3-fluorophenyl)pent-4-en-1-yl)oxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{[(4E)-5-(3-fluorophenyl)pent-4-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-11-01 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.058 Å) | | Cite: | Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
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3UFU
 | | Structure of rat nitric oxide synthase heme domain in complex with 4-methyl-6-(((3R,4R)-4-((5-(pyridin-2-yl)pentyl)oxy)pyrrolidin-3-yl)methyl)pyridin-2-amine | | Descriptor: | 4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-11-01 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.886 Å) | | Cite: | Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
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3UFR
 | | Structure of rat nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(((E)-5-(3-fluorophenyl)pent-4-en-1-yl)oxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-11-01 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.097 Å) | | Cite: | Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
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