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PDB: 76 件

2ZC1
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Organophosphorus Hydrolase from Deinococcus radiodurans
分子名称: BROMIDE ION, COBALT (II) ION, Phosphotriesterase
著者Larsen, S.D, Hawwa, R, Ratia, K, Santarsiero, B.D, Mesecar, A.D.
登録日2007-11-02
公開日2008-11-25
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献X-Ray Structural Insights into a Phosphotriesterase
to be published
2ALV
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X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors
分子名称: 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
著者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.
登録日2005-08-08
公開日2006-08-08
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Design and synthesis of peptidomimetic severe acute respiratory syndrome chymotrypsin-like protease inhibitors.
J.Med.Chem., 48, 2005
2ID9
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1.85 A Structure of T87I/Y106W Phosphono-CheY
分子名称: Chemotaxis protein cheY
著者Halkides, C.J, Haas, R.M, McAdams, K.A, Casper, E.S, Santarsiero, B.D, Mesecar, A.D.
登録日2006-09-14
公開日2007-09-25
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献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
2ID7
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1.75 A Structure of T87I Phosphono-CheY
分子名称: Chemotaxis protein cheY
著者Halkides, C.J, Haas, R.M, McAdams, K.A, Casper, E.S, Santarsiero, B.D, Mesecar, A.D.
登録日2006-09-14
公開日2007-09-25
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献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
4DEL
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Active site loop dynamics of a class IIa fructose 1,6-bisphosphate aldolase from M. tuberculosis
分子名称: ACETATE ION, Fructose-bisphosphate aldolase, HEXAETHYLENE GLYCOL, ...
著者Pegan, S.D, Mesecar, A.D.
登録日2012-01-20
公開日2013-01-23
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Active site loop dynamics of a class IIa fructose 1,6-bisphosphate aldolase from Mycobacterium tuberculosis.
Biochemistry, 52, 2013
3EKZ
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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
2FE8
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SARS coronavirus papain-like protease: structure of a viral deubiquitinating enzyme
分子名称: BROMIDE ION, Replicase polyprotein 1ab, SULFATE ION, ...
著者Ratia, K, Santarsiero, B.D, Mesecar, A.D.
登録日2005-12-15
公開日2006-03-21
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Severe acute respiratory syndrome coronavirus papain-like protease: Structure of a viral deubiquitinating enzyme
Proc.Natl.Acad.Sci.Usa, 103, 2006
2GZM
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Crystal Structure of the Glutamate Racemase from Bacillus anthracis
分子名称: D-GLUTAMIC ACID, Glutamate racemase
著者May, M, Santarsiero, B.D, Johnson, M.E, Mesecar, A.D.
登録日2006-05-11
公開日2007-05-29
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Structural and functional analysis of two glutamate racemase isozymes from Bacillus anthracis and implications for inhibitor design.
J.Mol.Biol., 371, 2007
4M5W
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Crystal structure of the USP7/HAUSP catalytic domain
分子名称: BROMIDE ION, Ubiquitin carboxyl-terminal hydrolase 7
著者Molland, K.L, Mesecar, A.D, Zhou, Q.
登録日2013-08-08
公開日2014-03-12
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.244 Å)
主引用文献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
4GQI
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Synthesis of novel MT3 receptor ligands via unusual Knoevenagel condensation
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, N-{(3R)-3-[2-(acetylamino)ethyl]-2-oxo-2,3-dihydro-1H-indol-5-yl}acetamide, ...
著者Volkova, M.S, Jensen, K.C, Lozinskaya, N.A, Sosonyuk, S.E, Proskurnina, M.V, Mesecar, A.D, Zefirov, N.S.
登録日2012-08-23
公開日2013-07-10
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.948 Å)
主引用文献Synthesis of novel МТ3 receptor ligands via an unusual Knoevenagel condensation.
Bioorg.Med.Chem.Lett., 22, 2012
4GR9
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Synthesis of novel MT3 receptor ligands via unusual Knoevenagel condensation
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl]acetamide, ...
著者Volkova, M.S, Jensen, K.C, Lozinskaya, N.A, Sosonyuk, S.E, Proskurnina, M.V, Mesecar, A.D, Zefirov, N.S.
登録日2012-08-24
公開日2013-07-10
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.291 Å)
主引用文献Synthesis of novel МТ3 receptor ligands via an unusual Knoevenagel condensation.
Bioorg.Med.Chem.Lett., 22, 2012
4FRR
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X-ray structure of Acetylcholine binding protein from Aplysia californica in presence of 3-((S)-azetidin-2-ylmethoxy)-5-((1S,2R)-2-(2-methoxyethyl)cyclopropyl)pyridine
分子名称: 3-[(2S)-azetidin-2-ylmethoxy]-5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridine, GLYCEROL, Soluble acetylcholine receptor
著者Mukhopadhyay, S, Mesecar, A.D.
登録日2012-06-26
公開日2013-10-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献X-ray structure of Acetylcholine binding protein from Aplysia californica in presence of 3-((S)-azetidin-2-ylmethoxy)-5-((1S,2R)-2-(2-methoxyethyl)cyclopropyl)pyridine
To be Published
3EJ3
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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
3EJ9
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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
3EKL
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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
3EJ7
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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
3ELF
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BU of 3elf by Molmil
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
3UXH
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Design, Synthesis and Biological Evaluation of Potetent Quinoline and Pyrroloquinoline Ammosamide Analogues as Inhibitors of Quinone Reductase 2
分子名称: 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], ...
著者Cushman, M, Mesecar, A.D, Fanwick, P.E, Narasimha, R, Jensen, K.C.
登録日2011-12-05
公開日2012-01-18
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Design, synthesis, and biological evaluation of potent quinoline and pyrroloquinoline ammosamide analogues as inhibitors of quinone reductase 2.
J.Med.Chem., 55, 2012
3UXE
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Design, Synthesis and Biological Evaluation of Potent Quinoline and Pyrroloquinoline Ammosamide Analogues as Inhibitors for Quinone Reductase 2
分子名称: 8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
著者Reddy, N.P, Jensen, K.C, Mesecar, A.D, Fanwick, P.E, Cushman, M.
登録日2011-12-05
公開日2012-01-18
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Design, synthesis, and biological evaluation of potent quinoline and pyrroloquinoline ammosamide analogues as inhibitors of quinone reductase 2.
J.Med.Chem., 55, 2012
4ZRO
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2.1 A X-Ray Structure of FIPV-3CLpro bound to covalent inhibitor
分子名称: 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
著者St John, S.E, Mesecar, A.D.
登録日2015-05-12
公開日2015-10-14
最終更新日2019-12-11
実験手法X-RAY DIFFRACTION (2.0566 Å)
主引用文献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
6UJ0
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Unbound BACE2 mutant structure
分子名称: Beta-secretase 2, unidentified polypeptide
著者Yen, Y.C, Ghosh, A.K, Mesecar, A.D.
登録日2019-10-01
公開日2020-10-07
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.15 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
4YPT
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X-ray structural of three tandemly linked domains of nsp3 from murine hepatitis virus at 2.60 Angstroms resolution
分子名称: GLYCEROL, Replicase polyprotein 1ab, ZINC ION
著者Chen, Y, Savinov, S.N, Mielech, A.M, Cao, T, Baker, S.C, Mesecar, A.D.
登録日2015-03-13
公開日2015-08-26
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.6009 Å)
主引用文献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
4XMB
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BU of 4xmb by Molmil
Crystal structure of 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide bound to human Keap1 Kelch domain
分子名称: 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide, Kelch-like ECH-associated protein 1
著者Luciano, J.P, Ryuzoji, A.F, Mesecar, A.D.
登録日2015-01-14
公開日2015-09-30
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.428 Å)
主引用文献Probing the structural requirements of non-electrophilic naphthalene-based Nrf2 activators.
Eur.J.Med.Chem., 103, 2015
6UJ1
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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
4YLU
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X-ray structure of MERS-CoV nsp5 protease bound with a non-covalent inhibitor
分子名称: ACETATE ION, N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide, ORF1a protein
著者Tomar, S, Mesecar, A.D.
登録日2015-03-05
公開日2015-06-17
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献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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