6AUT
 
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(Dimethylamino)propyl)-5-fluorophenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-[3-(dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-09-01 | | Release date: | 2018-07-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
J. Med. Chem., 60, 2017
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6AUX
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(2-(5-Fluoro-3'-((methylamino)methyl)-[1,1'-biphenyl]-3-yl)ethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-09-01 | | Release date: | 2018-07-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
J. Med. Chem., 60, 2017
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6AV7
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with HW69 | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-[3-(dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-09-01 | | Release date: | 2018-07-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.916 Å) | | Cite: | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
J. Med. Chem., 60, 2017
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1RS8
 | | Bovine endothelial NOS heme domain with D-lysine-D-nitroarginine amide bound | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ... | | Authors: | Flinspach, M, Li, H, Jamal, J, Yang, W, Huang, H, Silverman, R.B, Poulos, T.L. | | Deposit date: | 2003-12-09 | | Release date: | 2004-06-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of the neuronal and endothelial nitric oxide synthase heme domain with D-nitroarginine-containing dipeptide inhibitors bound.
Biochemistry, 43, 2004
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1RS6
 | | Rat neuronal NOS heme domain with D-lysine-D-nitroarginine amide bound | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, D-MANNITOL, ... | | Authors: | Flinspach, M, Li, H, Jamal, J, Yang, W, Huang, H, Silverman, R.B, Poulos, T.L. | | Deposit date: | 2003-12-09 | | Release date: | 2004-05-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structures of the Neuronal and Endothelial Nitric Oxide Synthase Heme Domain with d-Nitroarginine-Containing Dipeptide Inhibitors Bound.
Biochemistry, 43, 2004
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1RS9
 | | Bovine endothelial NOS heme domain with D-phenylalanine-D-nitroarginine amide bound | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ... | | Authors: | Flinspach, M, Li, H, Jamal, J, Yang, W, Huang, H, Silverman, R.B, Poulos, T.L. | | Deposit date: | 2003-12-09 | | Release date: | 2004-06-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Structures of the neuronal and endothelial nitric oxide synthase heme domain with D-nitroarginine-containing dipeptide inhibitors bound.
Biochemistry, 43, 2004
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6CPB
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1RS7
 | | Rat neuronal NOS heme domain with D-phenylalanine-D-nitroarginine amide bound | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, D-MANNITOL, ... | | Authors: | Flinspach, M, Li, H, Jamal, J, Yang, W, Huang, H, Silverman, R.B, Poulos, T.L. | | Deposit date: | 2003-12-09 | | Release date: | 2004-05-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structures of the Neuronal and Endothelial Nitric Oxide Synthase Heme Domain with d-Nitroarginine-Containing Dipeptide Inhibitors Bound.
Biochemistry, 43, 2004
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6CXU
 | | Structure of the S167H mutant of human indoleamine 2,3 dioxygenase in complex with tryptophan and cyanide | | Descriptor: | CYANIDE ION, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Lewis-Ballester, A, Yeh, S.-R, Karkashon, S, Batabyal, D, Poulos, T.L. | | Deposit date: | 2018-04-04 | | Release date: | 2018-06-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Inhibition Mechanisms of Human Indoleamine 2,3 Dioxygenase 1.
J. Am. Chem. Soc., 140, 2018
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6CID
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-02-23 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Basis for Isoform Selective Nitric Oxide Synthase Inhibition by Thiophene-2-carboximidamides.
Biochemistry, 57, 2018
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4K9V
 | | Complex of CYP3A4 with a desoxyritonavir analog | | Descriptor: | 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amino}octan-3-yl]carbamate, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2013-04-21 | | Release date: | 2013-06-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues.
Biochemistry, 52, 2013
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4K9U
 | | Complex of human CYP3A4 with a desoxyritonavir analog | | Descriptor: | Cytochrome P450 3A4, N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2013-04-21 | | Release date: | 2013-06-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues.
Biochemistry, 52, 2013
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4K9W
 | | Complex of human CYP3A4 with a desoxyritonavir analog | | Descriptor: | Cytochrome P450 3A4, N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2013-04-21 | | Release date: | 2013-06-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.399 Å) | | Cite: | Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues.
Biochemistry, 52, 2013
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7S40
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7S3Y
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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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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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3HSP
 | | Ternary structure of neuronal nitric oxide synthase with NHA and NO bound(2) | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ... | | Authors: | Doukov, T, Li, H, Soltis, M, Poulos, T.L. | | Deposit date: | 2009-06-10 | | Release date: | 2009-10-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Single crystal structural and absorption spectral characterizations of nitric oxide synthase complexed with N(omega)-hydroxy-L-arginine and diatomic ligands.
Biochemistry, 48, 2009
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3HSO
 | | Ternary structure of neuronal nitric oxide synthase with NHA and NO bound(1) | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-OMEGA-HYDROXY-L-ARGININE, ... | | Authors: | Doukov, T, Li, H, Soltis, M, Poulos, T.L. | | Deposit date: | 2009-06-10 | | Release date: | 2009-10-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Single crystal structural and absorption spectral characterizations of nitric oxide synthase complexed with N(omega)-hydroxy-L-arginine and diatomic ligands.
Biochemistry, 48, 2009
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3HSN
 | | Ternary structure of neuronal nitric oxide synthase with NHA and CO bound | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CARBON MONOXIDE, ... | | Authors: | Doukov, T, Li, H, Soltis, M, Poulos, T.L. | | Deposit date: | 2009-06-10 | | Release date: | 2009-10-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Single crystal structural and absorption spectral characterizations of nitric oxide synthase complexed with N(omega)-hydroxy-L-arginine and diatomic ligands.
Biochemistry, 48, 2009
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3JWS
 | | Structure of neuronal nitric oxide synthase R349A mutant 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, ACETATE ION, N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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3JX2
 | | Structure of rat neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with N1-{(3'S,4'S)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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3JTA
 | | Structure of neuronal nitric oxide synthase heme domain in the ferrous state 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 (2.18 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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3JWZ
 | | Structure of endothelial nitric oxide synthase heme domain complexed with N1-[(3' S,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, ACETATE ION, CACODYLIC ACID, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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3JT8
 | | Structure of neuronal nitric oxide synthase heme domain complexed with N~5~-{3-[(1-methylethyl)sulfanyl]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 (1.95 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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