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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4FRR
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4GQI
| Synthesis of novel MT3 receptor ligands via unusual Knoevenagel condensation | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, N-{(3R)-3-[2-(acetylamino)ethyl]-2-oxo-2,3-dihydro-1H-indol-5-yl}acetamide, ... | Authors: | Volkova, M.S, Jensen, K.C, Lozinskaya, N.A, Sosonyuk, S.E, Proskurnina, M.V, Mesecar, A.D, Zefirov, N.S. | Deposit date: | 2012-08-23 | Release date: | 2013-07-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.948 Å) | Cite: | Synthesis of novel МТ3 receptor ligands via an unusual Knoevenagel condensation. Bioorg.Med.Chem.Lett., 22, 2012
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4GR9
| Synthesis of novel MT3 receptor ligands via unusual Knoevenagel condensation | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl]acetamide, ... | Authors: | Volkova, M.S, Jensen, K.C, Lozinskaya, N.A, Sosonyuk, S.E, Proskurnina, M.V, Mesecar, A.D, Zefirov, N.S. | Deposit date: | 2012-08-24 | Release date: | 2013-07-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.291 Å) | Cite: | Synthesis of novel МТ3 receptor ligands via an unusual Knoevenagel condensation. Bioorg.Med.Chem.Lett., 22, 2012
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4XMB
| Crystal structure of 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide bound to human Keap1 Kelch domain | Descriptor: | 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide, Kelch-like ECH-associated protein 1 | Authors: | Luciano, J.P, Ryuzoji, A.F, Mesecar, A.D. | Deposit date: | 2015-01-14 | Release date: | 2015-09-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.428 Å) | Cite: | Probing the structural requirements of non-electrophilic naphthalene-based Nrf2 activators. Eur.J.Med.Chem., 103, 2015
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2FE8
| SARS coronavirus papain-like protease: structure of a viral deubiquitinating enzyme | Descriptor: | BROMIDE ION, Replicase polyprotein 1ab, SULFATE ION, ... | Authors: | Ratia, K, Santarsiero, B.D, Mesecar, A.D. | Deposit date: | 2005-12-15 | Release date: | 2006-03-21 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Severe acute respiratory syndrome coronavirus papain-like protease: Structure of a viral deubiquitinating enzyme Proc.Natl.Acad.Sci.Usa, 103, 2006
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2GZM
| Crystal Structure of the Glutamate Racemase from Bacillus anthracis | Descriptor: | D-GLUTAMIC ACID, Glutamate racemase | Authors: | May, M, Santarsiero, B.D, Johnson, M.E, Mesecar, A.D. | Deposit date: | 2006-05-11 | Release date: | 2007-05-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structural and functional analysis of two glutamate racemase isozymes from Bacillus anthracis and implications for inhibitor design. J.Mol.Biol., 371, 2007
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3UXE
| Design, Synthesis and Biological Evaluation of Potent Quinoline and Pyrroloquinoline Ammosamide Analogues as Inhibitors for Quinone Reductase 2 | Descriptor: | 8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Reddy, N.P, Jensen, K.C, Mesecar, A.D, Fanwick, P.E, Cushman, M. | Deposit date: | 2011-12-05 | Release date: | 2012-01-18 | Last modified: | 2022-12-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Design, synthesis, and biological evaluation of potent quinoline and pyrroloquinoline ammosamide analogues as inhibitors of quinone reductase 2. J.Med.Chem., 55, 2012
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3UXH
| Design, Synthesis and Biological Evaluation of Potetent Quinoline and Pyrroloquinoline Ammosamide Analogues as Inhibitors of Quinone Reductase 2 | Descriptor: | 6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | Authors: | Cushman, M, Mesecar, A.D, Fanwick, P.E, Narasimha, R, Jensen, K.C. | Deposit date: | 2011-12-05 | Release date: | 2012-01-18 | Last modified: | 2022-12-21 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Design, synthesis, and biological evaluation of potent quinoline and pyrroloquinoline ammosamide analogues as inhibitors of quinone reductase 2. J.Med.Chem., 55, 2012
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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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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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4M5W
| Crystal structure of the USP7/HAUSP catalytic domain | Descriptor: | BROMIDE ION, Ubiquitin carboxyl-terminal hydrolase 7 | Authors: | Molland, K.L, Mesecar, A.D, Zhou, Q. | Deposit date: | 2013-08-08 | Release date: | 2014-03-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.244 Å) | Cite: | A 2.2 angstrom resolution structure of the USP7 catalytic domain in a new space group elaborates upon structural rearrangements resulting from ubiquitin binding. Acta Crystallogr F Struct Biol Commun, 70, 2014
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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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4ZRO
| 2.1 A X-Ray Structure of FIPV-3CLpro bound to covalent inhibitor | Descriptor: | 3C-like proteinase, Bounded inhibitor of N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-{(2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-leucinamide, DIMETHYL SULFOXIDE | Authors: | St John, S.E, Mesecar, A.D. | Deposit date: | 2015-05-12 | Release date: | 2015-10-14 | Last modified: | 2019-12-11 | Method: | X-RAY DIFFRACTION (2.0566 Å) | Cite: | X-ray structure and inhibition of the feline infectious peritonitis virus 3C-like protease: Structural implications for drug design. Bioorg.Med.Chem.Lett., 25, 2015
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4P61
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2QTR
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