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6E37
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BU of 6e37 by Molmil
O-GlcNAc Transferase in complex with covalent inhibitor
分子名称: (2S,3R,4R,5S,6R)-3-[(2E)-but-2-enoylamino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name), O-GlcNAc transferase subunit p110, TYR-PRO-GLY-GLY-SER-THR-PRO-VAL-SER-SER-ALA-ASN
著者Li, H, Jiang, J.
登録日2018-07-13
公開日2019-11-06
最終更新日2020-01-01
実験手法X-RAY DIFFRACTION (2.531 Å)
主引用文献Targeted covalent inhibition of O-GlcNAc transferase in cells.
Chem.Commun.(Camb.), 55, 2019
6CP4
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BU of 6cp4 by Molmil
P450CAM D251N MUTANT
分子名称: CAMPHOR, CYTOCHROME P450CAM, GLYCEROL, ...
著者Li, H, Poulos, T.L.
登録日1998-05-28
公開日1998-09-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Understanding the role of the essential Asp251 in cytochrome p450cam using site-directed mutagenesis, crystallography, and kinetic solvent isotope effect.
Biochemistry, 37, 1998
6CIE
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BU of 6cie by Molmil
Structure of human endothelial nitric oxide synthase heme domain in complex with N-(1-(2-(Ethyl(methyl)amino)ethyl)-1,2,3,4-tetrahydroquino-lin-6-yl)thiophene-2-carboximidamide
分子名称: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, CHLORIDE ION, ...
著者Chreifi, G, Li, H, Poulos, T.L.
登録日2018-02-23
公開日2018-10-31
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural Basis for Isoform Selective Nitric Oxide Synthase Inhibition by Thiophene-2-carboximidamides.
Biochemistry, 57, 2018
6CIF
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BU of 6cif by Molmil
Structure of the human endothelial nitric oxide synthase heme domain in complex with N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide
分子名称: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, CHLORIDE ION, ...
著者Chreifi, G, Li, H, Poulos, T.L.
登録日2018-02-23
公開日2018-10-31
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural Basis for Isoform Selective Nitric Oxide Synthase Inhibition by Thiophene-2-carboximidamides.
Biochemistry, 57, 2018
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
4C3A
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BU of 4c3a by Molmil
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy) methyl)pyrrolidin-3-yl)oxy) methyl)-4-methylpyridin-2-amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine, ...
著者Li, H, Poulos, T.L.
登録日2013-08-22
公開日2014-04-02
最終更新日2017-03-29
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献An Accessible Chiral Linker to Enhance Potency and Selectivity of Neuronal Nitric Oxide Synthase Inhibitors.
Acs Med.Chem.Lett., 5, 2014
4CAO
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BU of 4cao by Molmil
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(2-(3-(3-Fluorophenyl(propylamino)ethyl))quinolin-2- amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[2-[3-(3-fluorophenyl)propylamino]ethyl]quinolin-2-amine, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2013-10-08
公開日2014-02-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition.
J.Med.Chem., 57, 2014
4CAP
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BU of 4cap by Molmil
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(2-(3-(3-Fluorophenyl(propylamino)methyl))quinolin-2- amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({[3-(3-fluorophenyl)propyl]amino}methyl)quinolin-2-amine, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2013-10-08
公開日2014-02-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition.
J.Med.Chem., 57, 2014
4CAN
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BU of 4can by Molmil
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(2-(3-Fluorobenzylamino)ethyl)quinolin-2-amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{2-[(3-fluorobenzyl)amino]ethyl}quinolin-2-amine, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2013-10-08
公開日2014-02-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition.
J.Med.Chem., 57, 2014
4C39
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BU of 4c39 by Molmil
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy) methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine, ...
著者Li, H, Poulos, T.L.
登録日2013-08-22
公開日2014-04-02
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献An Accessible Chiral Linker to Enhance Potency and Selectivity of Neuronal Nitric Oxide Synthase Inhibitors.
Acs Med.Chem.Lett., 5, 2014
4CAR
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BU of 4car by Molmil
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((3-Fluorophenethylamino)methyl)quinolin-2-amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2013-10-08
公開日2014-02-19
最終更新日2014-03-12
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition.
J.Med.Chem., 57, 2014
5ZAZ
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BU of 5zaz by Molmil
Solution structure of integrin b2 monomer tranmembrane domain in bicelle
分子名称: Integrin beta-2
著者Li, H, Guo, J, Xu, C.
登録日2018-02-09
公開日2018-10-17
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Intramembrane ionic protein-lipid interaction regulates integrin structure and function.
PLoS Biol., 16, 2018
4CFT
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BU of 4cft by Molmil
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((3-Fluorophenethylamino)ethyl)quinolin-2-amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2013-11-19
公開日2014-02-19
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition.
J.Med.Chem., 57, 2014
4CDT
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BU of 4cdt by Molmil
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-Fluorophenethylamino)ethyl)quinolin-2-amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2013-11-05
公開日2014-02-19
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition.
J.Med.Chem., 57, 2014
7S3Y
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BU of 7s3y by Molmil
Structure ofrat neuronal nitric oxide synthase heme domain in complex with 7-((3-(2-(6-aminopyridin-2-yl)ethyl)phenoxy)methyl)quinolin-2-amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({3-[2-(6-aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2021-09-08
公開日2022-09-14
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Selective anti-MRSA inhibitors targeting bacterial nitric oxide synthase
To be published
7S3X
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BU of 7s3x by Molmil
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-(((pyridin-2-ylmethyl)amino)methyl)phenoxy)methyl)quinolin-2-amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenyl]methoxy}-5,8-dihydroquinolin-2-amine, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2021-09-08
公開日2022-09-14
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Selective anti-MRSA inhibitors targetting bacterial nitric oxide synthase
To be published
7S3Z
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BU of 7s3z by Molmil
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
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{[3-(2-{[(6-aminopyridin-2-yl)methyl]amino}ethoxy)phenoxy]methyl}quinolin-2-amine, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2021-09-08
公開日2022-09-14
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.7297 Å)
主引用文献Selective anti-MRSA inhibitors targeting bacterial nitric oxide synthase
To be published
7S40
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BU of 7s40 by Molmil
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-((((6-aminopyridin-2-yl)methyl)amino)methyl)phenoxy)methyl)quinolin-2-amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{[3-({[(6-aminopyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2021-09-08
公開日2022-09-14
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.7969 Å)
主引用文献Selective anti-MRSA inhitors targeting bacterial nitric oxide synthase
To be published
1L0Y
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BU of 1l0y by Molmil
T cell receptor beta chain complexed with superantigen SpeA soaked with zinc
分子名称: 14.3.d T cell receptor beta chain, Exotoxin type A, GLYCEROL, ...
著者Li, H, Sundberg, E.J, Mariuzza, R.A.
登録日2002-02-14
公開日2002-04-03
最終更新日2021-10-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structures of two streptococcal superantigens bound to TCR beta chains reveal diversity in the architecture of T cell signaling complexes.
Structure, 10, 2002
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
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
4CAQ
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BU of 4caq by Molmil
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-Chlorophenethylamino)ethyl)quinolin-2-amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[2-[2-(3-chlorophenyl)ethylamino]ethyl]quinolin-2-amine, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2013-10-08
公開日2014-02-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition.
J.Med.Chem., 57, 2014
4CTW
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BU of 4ctw by Molmil
Structure of rat neuronal nitric oxide synthase heme domain in complex with (R)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl) ethyl)pyridin-3-yl)propyl)-4-methylpyridin-2-amine
分子名称: (R)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)propyl)-4-methylpyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2014-03-15
公開日2014-05-07
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity.
J.Med.Chem., 57, 2014
1L0X
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BU of 1l0x by Molmil
TCR beta chain complexed with streptococcal superantigen SpeA
分子名称: 14.3.d T cell receptor beta chain, Exotoxin type A, GLYCEROL
著者Li, H, Sundberg, E.J, Mariuzza, R.A.
登録日2002-02-14
公開日2002-04-03
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structures of two streptococcal superantigens bound to TCR beta chains reveal diversity in the architecture of T cell signaling complexes.
Structure, 10, 2002
4D35
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BU of 4d35 by Molmil
Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3- fluorophenyl)propan-1-amine
分子名称: 3-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2014-10-20
公開日2014-12-24
最終更新日2015-03-04
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015

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