3PNB
 
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4YLU
 | | X-ray structure of MERS-CoV nsp5 protease bound with a non-covalent inhibitor | | Descriptor: | ACETATE ION, N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide, ORF1a protein | | Authors: | Tomar, S, Mesecar, A.D. | | Deposit date: | 2015-03-05 | | Release date: | 2015-06-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Ligand-induced Dimerization of Middle East Respiratory Syndrome (MERS) Coronavirus nsp5 Protease (3CLpro): IMPLICATIONS FOR nsp5 REGULATION AND THE DEVELOPMENT OF ANTIVIRALS.
J.Biol.Chem., 290, 2015
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4YPT
 | | X-ray structural of three tandemly linked domains of nsp3 from murine hepatitis virus at 2.60 Angstroms resolution | | Descriptor: | GLYCEROL, Replicase polyprotein 1ab, ZINC ION | | Authors: | Chen, Y, Savinov, S.N, Mielech, A.M, Cao, T, Baker, S.C, Mesecar, A.D. | | Deposit date: | 2015-03-13 | | Release date: | 2015-08-26 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.6009 Å) | | Cite: | X-ray Structural and Functional Studies of the Three Tandemly Linked Domains of Non-structural Protein 3 (nsp3) from Murine Hepatitis Virus Reveal Conserved Functions.
J.Biol.Chem., 290, 2015
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4P61
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4RSP
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6UJ0
 | | Unbound BACE2 mutant structure | | Descriptor: | Beta-secretase 2, unidentified polypeptide | | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | Deposit date: | 2019-10-01 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors.
Acs Chem Neurosci, 12, 2021
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6UJ1
 | | BACE2 mutant in complex with a macrocyclic compound | | 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 2 | | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | Deposit date: | 2019-10-02 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | 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 | | 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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3GAM
 | | Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory activity | | Descriptor: | 5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Sturdy, M, Pegan, S.D, Maiti, A, Marler, L, Mesecar, A.D, Pezzuto, J.M, Cushman, M. | | Deposit date: | 2009-02-17 | | Release date: | 2009-03-24 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.98 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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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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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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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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3OX2
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | Descriptor: | 2-hydroxy-8,9-dimethoxy-6H-isoindolo[2,1-a]indol-6-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Pegan, S.D, Sturdy, M, Mesecar, A.D. | | Deposit date: | 2010-09-21 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | 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 | | Descriptor: | 2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Pegan, S.D, Sturdy, M, Ferry, G, Delagrange, P, Boutin, J.A, Mesecar, A.D. | | Deposit date: | 2010-09-20 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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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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1AI3
 | | ORBITAL STEERING IN THE CATALYTIC POWER OF ENZYMES: SMALL STRUCTURAL CHANGES WITH LARGE CATALYTIC CONSEQUENCES | | Descriptor: | ISOCITRATE DEHYDROGENASE, ISOCITRIC ACID, MAGNESIUM ION, ... | | Authors: | Stoddard, B.L, Mesecar, A, Koshland Junior, D.E. | | Deposit date: | 1997-04-30 | | Release date: | 1997-11-12 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 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) | | Descriptor: | ISOCITRATE CALCIUM COMPLEX, ISOCITRATE DEHYDROGENASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Stoddard, B.L, Mesecar, A, Koshland Junior, D.E. | | Deposit date: | 1997-04-30 | | Release date: | 1997-10-15 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 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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