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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6BI8
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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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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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4DEL
 | | Active site loop dynamics of a class IIa fructose 1,6-bisphosphate aldolase from M. tuberculosis | | Descriptor: | ACETATE ION, Fructose-bisphosphate aldolase, HEXAETHYLENE GLYCOL, ... | | Authors: | Pegan, S.D, Mesecar, A.D. | | Deposit date: | 2012-01-20 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Active site loop dynamics of a class IIa fructose 1,6-bisphosphate aldolase from Mycobacterium tuberculosis.
Biochemistry, 52, 2013
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4FRR
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2ID9
 | | 1.85 A Structure of T87I/Y106W Phosphono-CheY | | Descriptor: | Chemotaxis protein cheY | | Authors: | Halkides, C.J, Haas, R.M, McAdams, K.A, Casper, E.S, Santarsiero, B.D, Mesecar, A.D. | | Deposit date: | 2006-09-14 | | Release date: | 2007-09-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The structures of T87I phosphono-CheY and T87I/Y106W phosphono-CheY help to explain their binding affinities to the FliM and CheZ peptides.
Arch.Biochem.Biophys., 479, 2008
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2ID7
 | | 1.75 A Structure of T87I Phosphono-CheY | | Descriptor: | Chemotaxis protein cheY | | Authors: | Halkides, C.J, Haas, R.M, McAdams, K.A, Casper, E.S, Santarsiero, B.D, Mesecar, A.D. | | Deposit date: | 2006-09-14 | | Release date: | 2007-09-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The structures of T87I phosphono-CheY and T87I/Y106W phosphono-CheY help to explain their binding affinities to the FliM and CheZ peptides.
Arch.Biochem.Biophys., 479, 2008
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2IDM
 | | 2.00 A Structure of T87I/Y106W Phosphono-CheY | | Descriptor: | ACETATE ION, Chemotaxis protein cheY | | Authors: | Halkides, C.J, Haas, R.M, McAdams, K.A, Casper, E.S, Santarsiero, B.D, Mesecar, A.D. | | Deposit date: | 2006-09-15 | | Release date: | 2007-09-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structures of T87I phosphono-CheY and T87I/Y106W phosphono-CheY help to explain their binding affinities to the FliM and CheZ peptides.
Arch.Biochem.Biophys., 479, 2008
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2ALV
 | | X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors | | Descriptor: | N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE, Replicase polyprotein 1ab | | Authors: | Ghosh, A.K, Xi, K, Ratia, K, Santarsiero, B.D, Fu, W, Harcourt, B.H, Rota, P.A, Baker, S.C, Johnson, M.E, Mesecar, A.D. | | Deposit date: | 2005-08-08 | | Release date: | 2006-08-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and synthesis of peptidomimetic severe acute respiratory syndrome chymotrypsin-like protease inhibitors.
J.Med.Chem., 48, 2005
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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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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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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: | 2024-05-22 | | 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: | 2024-05-22 | | 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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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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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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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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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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4P61
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