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PDB: 118 件
5VWR
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E.coli Aspartate aminotransferase-(1R,3S,4S)-3-amino-4-fluorocyclopentane-1-carboxylic acid (FCP)-alpha-ketoglutarate
分子名称: (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-glutamic acid, Aspartate aminotransferase, GLYCEROL
著者Mascarenhas, R, Liu, D, Le, H, Silverman, R.
登録日2017-05-22
公開日2017-09-13
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Selective Targeting by a Mechanism-Based Inactivator against Pyridoxal 5'-Phosphate-Dependent Enzymes: Mechanisms of Inactivation and Alternative Turnover.
Biochemistry, 56, 2017
3NLD
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Structure of endothelial nitric oxide synthase heme domain complexed with 6-{{(3'S,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,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ...
著者Ji, H, Delker, S.L, Li, H, Martasek, P, Roman, L, Poulos, T.L, Silverman, R.B.
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 (2.285 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
3NLT
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Structure of endothelial nitric oxide synthase 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
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-({(3S,4S)-4-[2-({2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}amino)ethoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine, CACODYLIC ACID, ...
著者Xue, F, Li, H, Fang, J, Delker, S.L, Poulos, T.L, Silverman, R.B.
登録日2010-06-21
公開日2011-01-19
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.74 Å)
主引用文献Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
3NLU
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Structure of endothelial nitric oxide synthase heme domain complexed with N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ...
著者Xue, F, Li, H, Fang, J, Delker, S.L, Poulos, T.L, Silverman, R.B.
登録日2010-06-21
公開日2011-01-19
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
3NLF
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Structure of endothelial nitric oxide synthase heme domain complexed 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Ji, H, Delker, S.L, Li, H, Martasek, P, Roman, L, Poulos, T.L, Silverman, R.B.
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 (2.32 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
3PA9
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Mechanism of inactivation of E. coli aspartate aminotransferase by (S)-4-amino-4,5-dihydro-2-furancarboxylic acid (S-ADFA) pH 7.5
分子名称: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-aminofuran-2-carboxylic acid, Aspartate aminotransferase, ...
著者Liu, D, Pozharski, E, Fu, M, Silverman, R.B, Ringe, D.
登録日2010-10-19
公開日2010-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Mechanism of inactivation of Escherichia coli aspartate aminotransferase by (S)-4-amino-4,5-dihydro-2-furancarboxylic acid .
Biochemistry, 49, 2010
3NLG
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Structure of endothelial nitric oxide synthase heme domain complexed with 6-{{(3'S,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,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ...
著者Ji, H, Delker, S.L, Li, H, Martasek, P, Roman, L, Poulos, T.L, Silverman, R.B.
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 (2.38 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
7AVY
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MerTK kinase domain in complex with quinazoline-based inhbitor
分子名称: N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine, SULFATE ION, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AVX
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MerTK kinase domain in complex with NPS-1034
分子名称: 1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW2
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MerTK kinase domain with type 1.5 inhibitor from a DNA-encoded library
分子名称: 5-(2'-chloro-[1,1'-biphenyl]-4-yl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW0
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MerTK kinase domain in complex with purine inhibitor
分子名称: 2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Clarke, M, Disch, J, Goldberg, K, Guilinger, J, Hennessy, E.J, Jetson, R, Ginkunja, D, Hardaker, E, Keefe, A, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S, Zhang, Y.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.893 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW1
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MerTK kinase domain in complex with a type 2 inhibitor
分子名称: N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW3
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BU of 7aw3 by Molmil
MerTK kinase domain with type 1 inhibitor from a DNA-encoded library
分子名称: 2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-N-methyl-4-(trifluoromethyl)thiazole-5-carboxamide, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
5MJB
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BU of 5mjb by Molmil
Kinase domain of human EphB1, G703C mutant, covalently bound to a quinazoline-based inhibitor
分子名称: 2-chloranyl-~{N}-[4-[(2-chloranyl-5-oxidanyl-phenyl)amino]quinazolin-7-yl]ethanamide, Ephrin type-B receptor 1, SULFATE ION
著者Kung, A, Schimpl, M, Chen, Y.-C, Overman, R.C, Zhang, C.
登録日2016-11-30
公開日2017-05-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献A Chemical-Genetic Approach to Generate Selective Covalent Inhibitors of Protein Kinases.
ACS Chem. Biol., 12, 2017
5MJA
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Kinase domain of human EphB1 bound to a quinazoline-based inhibitor
分子名称: 2-chloranyl-~{N}-[4-[(2-chloranyl-5-oxidanyl-phenyl)amino]quinazolin-7-yl]ethanamide, Ephrin type-B receptor 1, SULFATE ION
著者Kung, A, Schimpl, M, Chen, Y.-C, Overman, R.C, Zhang, C.
登録日2016-11-30
公開日2017-05-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献A Chemical-Genetic Approach to Generate Selective Covalent Inhibitors of Protein Kinases.
ACS Chem. Biol., 12, 2017
2Q7W
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Structural Studies Reveals the Inactivation of E. coli L-aspartate aminotransferase (S)-4,5-amino-dihydro-2-thiophenecarboxylic acid (SADTA) via two mechanisms at pH 6.0
分子名称: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]THIOPHENE-2-CARBOXYLIC ACID, Aspartate aminotransferase, ...
著者Liu, D, Pozharski, E, Lepore, B, Fu, M, Silverman, R.B, Petsko, G.A, Ringe, D.
登録日2007-06-07
公開日2007-09-04
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Inactivation of Escherichia coli l-Aspartate Aminotransferase by (S)-4-Amino-4,5-dihydro-2-thiophenecarboxylic Acid Reveals "A Tale of Two Mechanisms".
Biochemistry, 46, 2007
2QB2
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Structural Studies Reveal the Inactivation of E. coli L-aspartate aminotransferase by (s)-4,5-dihydro-2thiophenecarboylic acid (SADTA) via two mechanisms (at pH 7.0).
分子名称: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]THIOPHENE-2-CARBOXYLIC ACID, Aspartate aminotransferase, ...
著者Liu, D, Pozharski, E, Lepore, B, Fu, M, Silverman, R.B, Petsko, G.A, Ringe, D.
登録日2007-06-15
公開日2007-12-04
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Inactivation of Escherichia coli L-aspartate aminotransferase by (S)-4-amino-4,5-dihydro-2-thiophenecarboxylic acid reveals "a tale of two mechanisms".
Biochemistry, 46, 2007
2QB3
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Structural Studies Reveal the Inactivation of E. coli L-Aspartate Aminotransferase by (s)-4,5-dihydro-2-thiophenecarboxylic acid (SADTA) via Two Mechanisms (at pH 7.5)
分子名称: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]THIOPHENE-2-CARBOXYLIC ACID, Aspartate aminotransferase, ...
著者Liu, D, Pozharski, E, Lepore, B, Fu, M, Silverman, R.B, Petsko, G.A, Ringe, D.
登録日2007-06-15
公開日2007-12-04
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Inactivation of Escherichia coli L-aspartate aminotransferase by (S)-4-amino-4,5-dihydro-2-thiophenecarboxylic acid reveals "a tale of two mechanisms".
Biochemistry, 46, 2007
2QBT
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BU of 2qbt by Molmil
Structural Studies Reveal The Inactivation of E. coli L-aspartate aminotransferase by (S)-4,5-amino-dihydro-2-thiophenecarboxylic acid (SADTA) via Two Mechanisms (at pH 8.0)
分子名称: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]THIOPHENE-2-CARBOXYLIC ACID, Aspartate aminotransferase, ...
著者Liu, D, Pozharski, E, Lepore, B, Fu, M, Silverman, R.B, Petsko, G.A, Ringe, D.
登録日2007-06-18
公開日2007-09-04
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Inactivation of Escherichia coli l-Aspartate Aminotransferase by (S)-4-Amino-4,5-dihydro-2-thiophenecarboxylic Acid Reveals "A Tale of Two Mechanisms".
Biochemistry, 46, 2007
2QA3
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Structural Studies Reveal the Inactivation of E. coli L-aspartate aminotransferase by (S)-4,5-amino-dihydro-2-thiophenecarboxylic acid (SADTA) via two mechanisms (at pH6.5)
分子名称: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]THIOPHENE-2-CARBOXYLIC ACID, Aspartate aminotransferase, ...
著者Liu, D, Pozharski, E, Lepore, B, Fu, M, Silverman, R.B, Petsko, G.A, Ringe, D.
登録日2007-06-14
公開日2007-12-04
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Inactivation of Escherichia coli L-aspartate aminotransferase by (S)-4-amino-4,5-dihydro-2-thiophenecarboxylic acid reveals "a tale of two mechanisms".
Biochemistry, 46, 2007
5L6O
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EphB3 kinase domain covalently bound to an irreversible inhibitor (compound 3)
分子名称: 1,4-DIETHYLENE DIOXIDE, 1-(4-phenylazanylquinazolin-7-yl)ethanone, Ephrin type-B receptor 3
著者Schimpl, M, Overman, R, Kung, A, Chen, Y.-C, Ni, F, Zhu, J, Turner, M, Molina, H, Zhang, C.
登録日2016-05-30
公開日2016-08-10
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Development of Specific, Irreversible Inhibitors for a Receptor Tyrosine Kinase EphB3.
J.Am.Chem.Soc., 138, 2016
2YN8
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BU of 2yn8 by Molmil
ephB4 kinase domain inhibitor complex
分子名称: EPHRIN TYPE-B RECEPTOR 4, STAUROSPORINE
著者Read, J, Brassington, C.A, Overmann, R.
登録日2012-10-13
公開日2013-10-23
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Stability and Solubility Engineering of the Ephb4 Tyrosine Kinase Catalytic Domain Using a Rationally Designed Synthetic Library.
Protein Eng.Des.Sel., 26, 2013
3ZEW
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BU of 3zew by Molmil
Crystal structure of EphB4 in complex with staurosporine
分子名称: EPHRIN TYPE-B RECEPTOR 4, STAUROSPORINE, SULFATE ION
著者Debreczeni, J.E, Overman, R, Truman, C, McAlister, M, Attwood, T.K.
登録日2012-12-07
公開日2013-12-25
最終更新日2017-06-28
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Completing the Structural Family Portrait of the Human Ephb Tyrosine Kinase Domains
Protein Sci., 23, 2014
5L6P
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EphB3 kinase domain covalently bound to an irreversible inhibitor (compound 6)
分子名称: 1,4-DIETHYLENE DIOXIDE, Ephrin type-B receptor 3, ~{N}-(4-phenylazanylquinazolin-7-yl)ethanamide
著者Schimpl, M, Overman, R, Kung, A, Chen, Y.-C, Ni, F, Zhu, J, Turner, M, Molina, H, Zhang, C.
登録日2016-05-30
公開日2016-08-10
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Development of Specific, Irreversible Inhibitors for a Receptor Tyrosine Kinase EphB3.
J.Am.Chem.Soc., 138, 2016
3ZFM
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Crystal structure of EphB2
分子名称: EPHRIN TYPE-B RECEPTOR 2
著者Debreczeni, J.E, Overman, R, Truman, C, McAlister, M, Attwood, T.K.
登録日2012-12-12
公開日2014-01-08
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Completing the Structural Family Portrait of the Human Ephb Tyrosine Kinase Domains
Protein Sci., 23, 2014

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