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3NLR
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BU of 3nlr by Molmil
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
分子名称: 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, ...
著者Li, H, Delker, S.L, Poulos, T.L.
登録日2010-06-21
公開日2010-11-03
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献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
3NLJ
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BU of 3nlj by Molmil
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
分子名称: 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, ...
著者Delker, S.L, Li, H, Poulos, T.L.
登録日2010-06-21
公開日2010-11-03
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献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
3NLO
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BU of 3nlo by Molmil
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
分子名称: 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, ...
著者Li, H, Delker, S.L, Poulos, T.L.
登録日2010-06-21
公開日2010-11-03
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献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
3SVQ
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BU of 3svq by Molmil
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
分子名称: 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, ...
著者Li, H, Poulos, T.L.
登録日2011-07-12
公開日2011-09-28
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase.
J.Med.Chem., 54, 2011
8UAB
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BU of 8uab by Molmil
SARS-CoV-2 main protease (Mpro) complex with AC1115
分子名称: 3C-like proteinase nsp5, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
著者DuPrez, K.T, Chao, A, Han, F.Q.
登録日2023-09-20
公開日2024-02-07
最終更新日2024-10-02
実験手法X-RAY DIFFRACTION (1.781 Å)
主引用文献Olgotrelvir, a dual inhibitor of SARS-CoV-2 M pro and cathepsin L, as a standalone antiviral oral intervention candidate for COVID-19
Med, 5, 2024
8UAC
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BU of 8uac by Molmil
CATHEPSIN L IN COMPLEX WITH AC1115
分子名称: Cathepsin L, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
著者Chao, A, DuPrez, K.T, Han, F.Q.
登録日2023-09-20
公開日2024-02-07
最終更新日2024-08-21
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Olgotrelvir, a dual inhibitor of SARS-CoV-2 M pro and cathepsin L, as a standalone antiviral oral intervention candidate for COVID-19.
Med, 5, 2024
3B3O
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BU of 3b3o by Molmil
Structure of neuronal nos heme domain in complex with a inhibitor (+-)-n1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-n2-(4'-chlorobenzyl)ethane-1,2-diamine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE, ...
著者Igarashi, J, Li, H, Poulos, T.L.
登録日2007-10-22
公開日2008-11-04
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors.
J.Med.Chem., 52, 2009
4EUX
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BU of 4eux by Molmil
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
分子名称: 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, ...
著者Li, H, Poulos, T.L.
登録日2012-04-25
公開日2012-07-11
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
3B3P
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BU of 3b3p by Molmil
Structure of neuronal nos heme domain in complex with a inhibitor (+-)-n1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-n2-(4'-chlorobenzyl)ethane-1,2-diamine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine, ...
著者Igarashi, J, Li, H, Poulos, T.L.
登録日2007-10-22
公開日2008-11-04
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors.
J.Med.Chem., 52, 2009
6L3M
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BU of 6l3m by Molmil
Crystal Structure of the acyltransferase domain from the third module of the ansamitocin polyketide synthase
分子名称: 2-methoxypropanedioic acid, GLYCEROL, PHOSPHATE ION, ...
著者Zhang, F, Zheng, J.
登録日2019-10-11
公開日2019-12-18
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Structural and Biochemical Insight into the Recruitment of Acyl Carrier Protein-Linked Extender Units in Ansamitocin Biosynthesis.
Chembiochem, 21, 2020
3N2R
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BU of 3n2r by Molmil
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
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2010-05-18
公開日2010-08-18
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-based design, synthesis, and biological evaluation of lipophilic-tailed monocationic inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 18, 2010
2NAE
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BU of 2nae by Molmil
Membrane-bound mouse CD28 cytoplasmic tail
分子名称: T-cell-specific surface glycoprotein CD28
著者Li, H, Xu, C, Pan, W.
登録日2015-12-23
公開日2016-12-21
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Dynamic regulation of CD28 conformation and signaling by charged lipids and ions.
Nat.Struct.Mol.Biol., 24, 2017
3DQS
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BU of 3dqs by Molmil
Structure of endothelial NOS heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(4'-chlorobenzyl)ethane-1,2-diamine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ...
著者Igarashi, J, Li, H, Poulos, T.L.
登録日2008-07-09
公開日2009-03-31
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors.
J.Med.Chem., 52, 2009
3DQR
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BU of 3dqr by Molmil
Structure of neuronal NOS D597N/M336V mutant heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine, ...
著者Igarashi, J, Li, H, Poulos, T.L.
登録日2008-07-09
公開日2009-03-31
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors.
J.Med.Chem., 52, 2009
3DQT
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BU of 3dqt by Molmil
Structure of endothelial NOS heme domain in complex with a inhibitor (+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-chlorobenzyl)ethane-1,2-diamine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ...
著者Igarashi, J, Li, H, Poulos, T.L.
登録日2008-07-09
公開日2009-03-31
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.54 Å)
主引用文献Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors.
J.Med.Chem., 52, 2009
3UFQ
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BU of 3ufq by Molmil
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
分子名称: 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, ...
著者Li, H, Poulos, T.L.
登録日2011-11-01
公開日2012-07-11
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.058 Å)
主引用文献Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
3UFO
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BU of 3ufo by Molmil
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
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2011-11-01
公開日2012-07-11
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.169 Å)
主引用文献Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
3UFV
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BU of 3ufv by Molmil
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
分子名称: 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, ...
著者Li, H, Poulos, T.L.
登録日2011-11-01
公開日2012-07-11
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.078 Å)
主引用文献Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
3UFU
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BU of 3ufu by Molmil
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
分子名称: 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, ...
著者Li, H, Poulos, T.L.
登録日2011-11-01
公開日2012-07-11
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.886 Å)
主引用文献Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
3PNH
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BU of 3pnh by Molmil
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
分子名称: 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, ...
著者Delker, S.L, Li, H, Poulos, T.L.
登録日2010-11-18
公開日2011-10-05
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase.
J.Med.Chem., 54, 2011
3PNE
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BU of 3pne by Molmil
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
分子名称: 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, ...
著者Li, H, Delker, S, Poulos, T.L.
登録日2010-11-18
公開日2011-11-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Improved synthesis of chiral pyrrolidine inhibitors and their binding properties to neuronal nitric oxide synthase.
J.Med.Chem., 54, 2011
3PNG
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BU of 3png by Molmil
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
分子名称: 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, ...
著者Li, H, Delker, S, Poulos, T.L.
登録日2010-11-18
公開日2011-10-05
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase.
J.Med.Chem., 54, 2011
3PNF
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BU of 3pnf by Molmil
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
分子名称: 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, ...
著者Li, H, Delker, S, Poulos, T.L.
登録日2010-11-18
公開日2011-11-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Improved synthesis of chiral pyrrolidine inhibitors and their binding properties to neuronal nitric oxide synthase.
J.Med.Chem., 54, 2011
3RQM
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BU of 3rqm by Molmil
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
分子名称: 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, ...
著者Li, H, Delker, S.L, Poulos, T.L.
登録日2011-04-28
公開日2012-05-02
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 21, 2013
3UFW
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BU of 3ufw by Molmil
Structure of rat nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-((5-(6-aminopyridin-2-yl)pentyl)oxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-{[5-(6-aminopyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2011-11-01
公開日2012-07-11
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献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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