1T5A
| Human Pyruvate Kinase M2 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, MAGNESIUM ION, ... | Authors: | Dombrauckas, J.D, Santarsiero, B.D, Mesecar, A.D. | Deposit date: | 2004-05-03 | Release date: | 2005-07-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis for tumor pyruvate kinase M2 allosteric regulation and catalysis. Biochemistry, 44, 2005
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2QTR
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2QTM
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2QX9
| Crystal Structure of Quinone Reductase II | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | Authors: | Calamini, B, Santarsiero, B.D, Boutin, J.A, Mesecar, A.D. | Deposit date: | 2007-08-10 | Release date: | 2008-09-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Kinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2. Biochem.J., 413, 2008
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2QIO
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2QX6
| Crystal Structure of Quinone Reductase II | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | Authors: | Calamini, B, Santarsiero, B.D, Boutin, J.A, Mesecar, A.D. | Deposit date: | 2007-08-10 | Release date: | 2008-09-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Kinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2. Biochem.J., 413, 2008
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2QWX
| Crystal Structure of Quinone Reductase II | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | Authors: | Calamini, B, Santarsiero, B.D, Boutin, J.A, Mesecar, A.D. | Deposit date: | 2007-08-10 | Release date: | 2008-04-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Kinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2. Biochem.J., 413, 2008
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2QX4
| Crystal Structure of Quinone Reductase II | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | Authors: | Calamini, B, Santarsiero, B.D, Boutin, J.A, Mesecar, A.D. | Deposit date: | 2007-08-10 | Release date: | 2008-09-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Kinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2. Biochem.J., 413, 2008
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2QTN
| Crystal Structure of Nicotinate Mononucleotide Adenylyltransferase | Descriptor: | GLYCEROL, MAGNESIUM ION, NICOTINATE MONONUCLEOTIDE, ... | Authors: | Sershon, V.C, Santarsiero, B.D, Mesecar, A.D. | Deposit date: | 2007-08-02 | Release date: | 2008-07-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Kinetic and X-ray structural evidence for negative cooperativity in substrate binding to nicotinate mononucleotide adenylyltransferase (NMAT) from Bacillus anthracis. J.Mol.Biol., 385, 2009
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2QX8
| Crystal Structure of Quinone Reductase II | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Calamini, B, Santarsiero, B.D, Boutin, J.A, Mesecar, A.D. | Deposit date: | 2007-08-10 | Release date: | 2008-09-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Kinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2. Biochem.J., 413, 2008
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6NV9
| BACE1 in complex with a macrocyclic inhibitor | Descriptor: | (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 | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | Deposit date: | 2019-02-04 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | 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 | Descriptor: | 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 | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | Deposit date: | 2019-02-05 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.352 Å) | Cite: | 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 | Descriptor: | (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 | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | Deposit date: | 2019-02-04 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.132 Å) | Cite: | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors. Biochemistry, 58, 2019
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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 | Descriptor: | 4-oxalocrotonate tautomerase family enzyme - alpha subunit, 4-oxalocrotonate tautomerase family enzyme - beta subunit, SULFATE ION | Authors: | Burks, E.A, Fleming, C.D, Mesecar, A.D, Whitman, C.P, Pegan, S.D. | Deposit date: | 2010-03-24 | Release date: | 2010-06-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | 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) | Descriptor: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, MAGNESIUM ION, Phosphopantetheine adenylyltransferase | Authors: | Wubben, T.J, Mesecar, A.D. | Deposit date: | 2010-06-03 | Release date: | 2010-09-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | 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 | Descriptor: | 6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | Authors: | Sturdy, M, Mesecar, A.D, Jermihov, K, Cushman, M, Maiti, A. | Deposit date: | 2010-06-10 | Release date: | 2012-01-11 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | 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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3EKZ
| Structural Characterization of tetrameric Mycobacterium tuberculosis fructose 1,6-bisphosphate aldolase - substrate binding and catalysis mechanism of a class IIa bacterial aldolase | Descriptor: | 1,3-DIHYDROXYACETONEPHOSPHATE, Fructose-bisphosphate aldolase, SN-GLYCEROL-3-PHOSPHATE, ... | Authors: | Pegan, S, Rukseree, K, Franzblau, S.G, Mesecar, A.D. | Deposit date: | 2008-09-19 | Release date: | 2009-02-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | 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 | Descriptor: | ACETATE ION, Alpha-subunit of trans-3-chloroacrylic acid dehalogenase, Beta-subunit of trans-3-chloroacrylic acid dehalogenase, ... | Authors: | Pegan, S, Serrano, H, Whitman, C.P, Mesecar, A.D. | Deposit date: | 2008-09-17 | Release date: | 2008-12-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 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 | Descriptor: | Alpha-subunit of trans-3-chloroacrylic acid dehalogenase, Beta-subunit of trans-3-chloroacrylic acid dehalogenase, SULFATE ION | Authors: | Pegan, S, Serrano, H, Whitman, C.P, Mesecar, A.D. | Deposit date: | 2008-09-17 | Release date: | 2008-12-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 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 | Descriptor: | 1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM), Fructose-bisphosphate aldolase, SODIUM ION, ... | Authors: | Pegan, S, Rukseree, K, Franzblau, S.G, Mesecar, A.D. | Deposit date: | 2008-09-22 | Release date: | 2009-02-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | 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 | Descriptor: | Alpha-subunit of trans-3-chloroacrylic acid dehalogenase, Beta-subunit of trans-3-chloroacrylic acid dehalogenase | Authors: | Pegan, S, Serrano, H, Whitman, C.P, Mesecar, A.D. | Deposit date: | 2008-09-17 | Release date: | 2008-12-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 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 | Descriptor: | 1,3-DIHYDROXYACETONEPHOSPHATE, Fructose-bisphosphate aldolase, SODIUM ION, ... | Authors: | Pegan, S, Rukseree, K, Franzblau, S.G, Mesecar, A.D. | Deposit date: | 2008-09-19 | Release date: | 2009-02-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | 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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3G5M
| Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory activity | Descriptor: | 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | Authors: | Maiti, A, Sturdy, M, Marler, L, Pegan, S.D, Mesecar, A.D, Pezzuto, J.M, Cushman, M. | Deposit date: | 2009-02-05 | Release date: | 2009-03-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities. J.Med.Chem., 52, 2009
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