5UO7
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![BU of 5uo7 by Molmil](/molmil-images/mine/5uo7) | Structure of human neuronal nitric oxide synthase heme domain in complex with (S)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | Descriptor: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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5UO2
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![BU of 5uo2 by Molmil](/molmil-images/mine/5uo2) | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.947 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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5UNV
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![BU of 5unv by Molmil](/molmil-images/mine/5unv) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-7-[3-((methylamino)methyl)phenethyl]quinolin-2-amine | Descriptor: | 4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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5UO9
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![BU of 5uo9 by Molmil](/molmil-images/mine/5uo9) | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine, ... | Authors: | Chreifi, G, Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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5UNW
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![BU of 5unw by Molmil](/molmil-images/mine/5unw) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-((methylamino)methyl)benzonitrile | Descriptor: | 3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.044 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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5UO8
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![BU of 5uo8 by Molmil](/molmil-images/mine/5uo8) | Structure of human endothelial nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | Authors: | Chreifi, G, Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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7S3Y
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![BU of 7s3y by Molmil](/molmil-images/mine/7s3y) | |
7S3X
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![BU of 7s3x by Molmil](/molmil-images/mine/7s3x) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-(((pyridin-2-ylmethyl)amino)methyl)phenoxy)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenyl]methoxy}-5,8-dihydroquinolin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2021-09-08 | Release date: | 2022-09-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Selective anti-MRSA inhibitors targetting bacterial nitric oxide synthase To be published
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7S3Z
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![BU of 7s3z by Molmil](/molmil-images/mine/7s3z) | Structure of rat neuronal nitric oxide synthase heme domain in complex with N2-((3-((2-aminoquinolin-7-yl)methoxy)phenoxy)methyl)pyridine-2,6-diamine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{[3-(2-{[(6-aminopyridin-2-yl)methyl]amino}ethoxy)phenoxy]methyl}quinolin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2021-09-08 | Release date: | 2022-09-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7297 Å) | Cite: | Selective anti-MRSA inhibitors targeting bacterial nitric oxide synthase To be published
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7S40
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![BU of 7s40 by Molmil](/molmil-images/mine/7s40) | |
5VWR
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![BU of 5vwr by Molmil](/molmil-images/mine/5vwr) | E.coli Aspartate aminotransferase-(1R,3S,4S)-3-amino-4-fluorocyclopentane-1-carboxylic acid (FCP)-alpha-ketoglutarate | Descriptor: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-glutamic acid, Aspartate aminotransferase, GLYCEROL | Authors: | Mascarenhas, R, Liu, D, Le, H, Silverman, R. | Deposit date: | 2017-05-22 | Release date: | 2017-09-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Selective Targeting by a Mechanism-Based Inactivator against Pyridoxal 5'-Phosphate-Dependent Enzymes: Mechanisms of Inactivation and Alternative Turnover. Biochemistry, 56, 2017
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5VWO
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![BU of 5vwo by Molmil](/molmil-images/mine/5vwo) | Ornithine aminotransferase inactivated by (1R,3S,4S)-3-amino-4-fluorocyclopentane-1-carboxylic acid (FCP) | Descriptor: | (1S,3S,4E)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid, Ornithine aminotransferase, mitochondrial | Authors: | Mascarenhas, R, Liu, D, Le, H, Silverman, R. | Deposit date: | 2017-05-22 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.773 Å) | Cite: | Selective Targeting by a Mechanism-Based Inactivator against Pyridoxal 5'-Phosphate-Dependent Enzymes: Mechanisms of Inactivation and Alternative Turnover. Biochemistry, 56, 2017
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7M56
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![BU of 7m56 by Molmil](/molmil-images/mine/7m56) | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-((3-(3-aminophenethyl)phenoxy)methyl)quinolin-2-amine | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({3-[2-(6-aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2021-03-22 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.957 Å) | Cite: | Inhibition of bacterial nitric oxide synthase as an antimicrobial tool in fighting some antibiotic-resistant pathogens To be published
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8UFU
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![BU of 8ufu by Molmil](/molmil-images/mine/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 | Descriptor: | (7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2023-10-04 | Release date: | 2024-03-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase. Biochemistry, 63, 2024
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8UFS
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![BU of 8ufs by Molmil](/molmil-images/mine/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 | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, CALCIUM ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2023-10-04 | Release date: | 2024-03-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase. Biochemistry, 63, 2024
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8UFP
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![BU of 8ufp by Molmil](/molmil-images/mine/8ufp) | Structure of human neuronal nitric oxide synthase R354A/G357D 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 dihydrochloride | Descriptor: | (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine, GLYCEROL, Nitric oxide synthase, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2023-10-04 | Release date: | 2024-03-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase. Biochemistry, 63, 2024
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8UFT
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![BU of 8uft by Molmil](/molmil-images/mine/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 | Descriptor: | (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2023-10-04 | Release date: | 2024-03-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase. Biochemistry, 63, 2024
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8UFQ
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![BU of 8ufq by Molmil](/molmil-images/mine/8ufq) | Structure of human neuronal nitric oxide synthase R354A/G357D/E597Q mutant heme domain obtained after soaking crystal with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, Nitric oxide synthase 1, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2023-10-04 | Release date: | 2024-03-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase. Biochemistry, 63, 2024
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8UFR
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![BU of 8ufr by Molmil](/molmil-images/mine/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 | Descriptor: | (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2023-10-04 | Release date: | 2024-03-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.871 Å) | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase. Biochemistry, 63, 2024
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5G69
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![BU of 5g69 by Molmil](/molmil-images/mine/5g69) | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-(2-(3-Fluorobenzylamino)ethyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{2-[(3-fluorobenzyl)amino]ethyl}quinolin-2-amine, CHLORIDE ION, ... | Authors: | Holden, J.K, Poulos, T.L. | Deposit date: | 2016-06-18 | Release date: | 2016-09-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.016 Å) | Cite: | Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors. Biochemistry, 55, 2016
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5G6B
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![BU of 5g6b by Molmil](/molmil-images/mine/5g6b) | |
5G6D
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![BU of 5g6d by Molmil](/molmil-images/mine/5g6d) | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-(((3-(Dimethylamino)benzyl)amino)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[[3-(dimethylamino)phenyl]methylamino]methyl]quinolin-2-amine, CHLORIDE ION, ... | Authors: | Holden, J.K, Poulos, T.L. | Deposit date: | 2016-06-18 | Release date: | 2016-09-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.821 Å) | Cite: | Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors. Biochemistry, 55, 2016
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5G6C
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![BU of 5g6c by Molmil](/molmil-images/mine/5g6c) | Structure of Bacillus subtilis Nitric Oxide Synthase I218V in complex with 7-((3-Fluorophenethylamino)ethyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine, CHLORIDE ION, ... | Authors: | Holden, J.K, Poulos, T.L. | Deposit date: | 2016-06-18 | Release date: | 2016-09-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors. Biochemistry, 55, 2016
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5G6G
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![BU of 5g6g by Molmil](/molmil-images/mine/5g6g) | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((2-((Methylamino)methyl)phenoxy)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[2-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine, CHLORIDE ION, ... | Authors: | Holden, J.K, Poulos, T.L. | Deposit date: | 2016-06-18 | Release date: | 2016-09-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.981 Å) | Cite: | Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors. Biochemistry, 55, 2016
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5G6H
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![BU of 5g6h by Molmil](/molmil-images/mine/5g6h) | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((3-(Methylamino)methyl)phenoxy)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine, CHLORIDE ION, ... | Authors: | Holden, J.K, Poulos, T.L. | Deposit date: | 2016-06-18 | Release date: | 2016-09-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.911 Å) | Cite: | Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors. Biochemistry, 55, 2016
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