6UJ1
 
 | | BACE2 mutant in complex with a macrocyclic compound | | 分子名称: | (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, Beta-secretase 2 | | 著者 | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | 登録日 | 2019-10-02 | | 公開日 | 2020-10-07 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.03 Å) | | 主引用文献 | A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors.
Acs Chem Neurosci, 12, 2021
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3EKZ
 | | Structural Characterization of tetrameric Mycobacterium tuberculosis fructose 1,6-bisphosphate aldolase - substrate binding and catalysis mechanism of a class IIa bacterial aldolase | | 分子名称: | 1,3-DIHYDROXYACETONEPHOSPHATE, Fructose-bisphosphate aldolase, SN-GLYCEROL-3-PHOSPHATE, ... | | 著者 | Pegan, S, Rukseree, K, Franzblau, S.G, Mesecar, A.D. | | 登録日 | 2008-09-19 | | 公開日 | 2009-02-10 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Structural basis for catalysis of a tetrameric class IIa fructose 1,6-bisphosphate aldolase from Mycobacterium tuberculosis
J.Mol.Biol., 386, 2009
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3EJ3
 | | Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity | | 分子名称: | ACETATE ION, Alpha-subunit of trans-3-chloroacrylic acid dehalogenase, Beta-subunit of trans-3-chloroacrylic acid dehalogenase, ... | | 著者 | Pegan, S, Serrano, H, Whitman, C.P, Mesecar, A.D. | | 登録日 | 2008-09-17 | | 公開日 | 2008-12-02 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity.
Acta Crystallogr.,Sect.D, 64, 2008
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3EJ7
 | | Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity | | 分子名称: | Alpha-subunit of trans-3-chloroacrylic acid dehalogenase, Beta-subunit of trans-3-chloroacrylic acid dehalogenase, SULFATE ION | | 著者 | Pegan, S, Serrano, H, Whitman, C.P, Mesecar, A.D. | | 登録日 | 2008-09-17 | | 公開日 | 2008-12-02 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity.
Acta Crystallogr.,Sect.D, 64, 2008
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3ELF
 | | Structural Characterization of tetrameric Mycobacterium tuberculosis fructose 1,6-bisphosphate aldolase - substrate binding and catalysis mechanism of a class IIa bacterial aldolase | | 分子名称: | 1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM), Fructose-bisphosphate aldolase, SODIUM ION, ... | | 著者 | Pegan, S, Rukseree, K, Franzblau, S.G, Mesecar, A.D. | | 登録日 | 2008-09-22 | | 公開日 | 2009-02-10 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | Structural basis for catalysis of a tetrameric class IIa fructose 1,6-bisphosphate aldolase from Mycobacterium tuberculosis
J.Mol.Biol., 386, 2009
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3EJ9
 | | Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity | | 分子名称: | Alpha-subunit of trans-3-chloroacrylic acid dehalogenase, Beta-subunit of trans-3-chloroacrylic acid dehalogenase | | 著者 | Pegan, S, Serrano, H, Whitman, C.P, Mesecar, A.D. | | 登録日 | 2008-09-17 | | 公開日 | 2008-12-02 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity.
Acta Crystallogr.,Sect.D, 64, 2008
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3EKL
 | | Structural Characterization of tetrameric Mycobacterium tuberculosis fructose 1,6-bisphosphate aldolase - substrate binding and catalysis mechanism of a class IIa bacterial aldolase | | 分子名称: | 1,3-DIHYDROXYACETONEPHOSPHATE, Fructose-bisphosphate aldolase, SODIUM ION, ... | | 著者 | Pegan, S, Rukseree, K, Franzblau, S.G, Mesecar, A.D. | | 登録日 | 2008-09-19 | | 公開日 | 2009-02-10 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Structural basis for catalysis of a tetrameric class IIa fructose 1,6-bisphosphate aldolase from Mycobacterium tuberculosis
J.Mol.Biol., 386, 2009
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6NV9
 | | BACE1 in complex with a macrocyclic inhibitor | | 分子名称: | (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, Beta-secretase 1, SULFATE ION | | 著者 | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | 登録日 | 2019-02-04 | | 公開日 | 2019-10-09 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | | 主引用文献 | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
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6NW3
 | | BACE1 in complex with a macrocyclic inhibitor | | 分子名称: | Beta-secretase 1, N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, SULFATE ION | | 著者 | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | 登録日 | 2019-02-05 | | 公開日 | 2019-10-09 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.352 Å) | | 主引用文献 | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
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6NOZ
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6NV7
 | | BACE1 in complex with a macrocyclic inhibitor | | 分子名称: | (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide, Beta-secretase 1 | | 著者 | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | 登録日 | 2019-02-04 | | 公開日 | 2019-10-09 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.132 Å) | | 主引用文献 | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
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3G5M
 | | Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory activity | | 分子名称: | 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | 著者 | Maiti, A, Sturdy, M, Marler, L, Pegan, S.D, Mesecar, A.D, Pezzuto, J.M, Cushman, M. | | 登録日 | 2009-02-05 | | 公開日 | 2009-03-24 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities.
J.Med.Chem., 52, 2009
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3GAM
 | | Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory activity | | 分子名称: | 5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | 著者 | Sturdy, M, Pegan, S.D, Maiti, A, Marler, L, Mesecar, A.D, Pezzuto, J.M, Cushman, M. | | 登録日 | 2009-02-17 | | 公開日 | 2009-03-24 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities.
J.Med.Chem., 52, 2009
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3MB2
 | | Kinetic and Structural Characterization of a Heterohexamer 4-Oxalocrotonate Tautomerase from Chloroflexus aurantiacus J-10-fl: Implications for Functional and Structural Diversity in the Tautomerase Superfamily | | 分子名称: | 4-oxalocrotonate tautomerase family enzyme - alpha subunit, 4-oxalocrotonate tautomerase family enzyme - beta subunit, SULFATE ION | | 著者 | Burks, E.A, Fleming, C.D, Mesecar, A.D, Whitman, C.P, Pegan, S.D. | | 登録日 | 2010-03-24 | | 公開日 | 2010-06-02 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | | 主引用文献 | Kinetic and structural characterization of a heterohexamer 4-oxalocrotonate tautomerase from Chloroflexus aurantiacus J-10-fl: implications for functional and structural diversity in the tautomerase superfamily
Biochemistry, 49, 2010
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3NBK
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3NBA
 | | Phosphopantetheine Adenylyltranferase from Mycobacterium tuberculosis in complex with adenosine-5'-[(alpha,beta)-methyleno]triphosphate (AMPCPP) | | 分子名称: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, MAGNESIUM ION, Phosphopantetheine adenylyltransferase | | 著者 | Wubben, T.J, Mesecar, A.D. | | 登録日 | 2010-06-03 | | 公開日 | 2010-09-15 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | | 主引用文献 | Kinetic, thermodynamic, and structural insight into the mechanism of phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis.
J.Mol.Biol., 404, 2010
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3NFR
 | | Casimiroin analog inhibitor of quinone reductase 2 | | 分子名称: | 6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | 著者 | Sturdy, M, Mesecar, A.D, Jermihov, K, Cushman, M, Maiti, A. | | 登録日 | 2010-06-10 | | 公開日 | 2012-01-11 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | X-ray Crystallographic Structure Activity Relationship (SAR) of Casimiroin and its Analogs Bound to Human Quinone Reductase 2
To be Published
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3OX2
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | 分子名称: | 2-hydroxy-8,9-dimethoxy-6H-isoindolo[2,1-a]indol-6-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | 著者 | Pegan, S.D, Sturdy, M, Mesecar, A.D. | | 登録日 | 2010-09-21 | | 公開日 | 2011-05-25 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | | 主引用文献 | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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3OX3
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | 著者 | Pegan, S.D, Sturdy, M, Ferry, G, Delagrange, P, Boutin, J.A, Mesecar, A.D. | | 登録日 | 2010-09-21 | | 公開日 | 2011-05-25 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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3OWX
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | 分子名称: | 2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | 著者 | Pegan, S.D, Sturdy, M, Ferry, G, Delagrange, P, Boutin, J.A, Mesecar, A.D. | | 登録日 | 2010-09-20 | | 公開日 | 2011-05-25 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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3OX1
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, N-{2-[7-(methylsulfamoyl)naphthalen-1-yl]ethyl}acetamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | 著者 | Pegan, S.D, Sturdy, M, Ferry, G, Delagrange, P, Boutin, J.A, Mesecar, A.D. | | 登録日 | 2010-09-21 | | 公開日 | 2011-05-25 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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3OWH
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ZINC ION, ... | | 著者 | Pegan, S.D, Sturdy, M, Mesecar, A.D. | | 登録日 | 2010-09-18 | | 公開日 | 2011-05-25 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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1AI3
 | | ORBITAL STEERING IN THE CATALYTIC POWER OF ENZYMES: SMALL STRUCTURAL CHANGES WITH LARGE CATALYTIC CONSEQUENCES | | 分子名称: | ISOCITRATE DEHYDROGENASE, ISOCITRIC ACID, MAGNESIUM ION, ... | | 著者 | Stoddard, B.L, Mesecar, A, Koshland Junior, D.E. | | 登録日 | 1997-04-30 | | 公開日 | 1997-11-12 | | 最終更新日 | 2023-08-02 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Orbital steering in the catalytic power of enzymes: small structural changes with large catalytic consequences.
Science, 277, 1997
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1AI2
 | | ISOCITRATE DEHYDROGENASE COMPLEXED WITH ISOCITRATE, NADP+, AND CALCIUM (FLASH-COOLED) | | 分子名称: | ISOCITRATE CALCIUM COMPLEX, ISOCITRATE DEHYDROGENASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Stoddard, B.L, Mesecar, A, Koshland Junior, D.E. | | 登録日 | 1997-04-30 | | 公開日 | 1997-10-15 | | 最終更新日 | 2023-08-02 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Orbital steering in the catalytic power of enzymes: small structural changes with large catalytic consequences.
Science, 277, 1997
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4MM3
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