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PDB: 76 件

4DEL
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BU of 4del by Molmil
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
2ZC1
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BU of 2zc1 by Molmil
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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BU of 2alv by Molmil
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
2IDM
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2.00 A Structure of T87I/Y106W Phosphono-CheY
分子名称: ACETATE ION, 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2006-09-15
公開日2007-09-25
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 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
4M5W
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BU of 4m5w by Molmil
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
2GZM
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BU of 2gzm by Molmil
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
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
4P61
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CHICKEN TRIOSEPHOSPHATE ISOMERASE WITH LOOP6 MUTATIONS, V167P AND W168E.
分子名称: Triosephosphate isomerase
著者Pegan, S.D, Mesecar, A.D.
登録日2014-03-21
公開日2014-08-27
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Enzyme architecture: the effect of replacement and deletion mutations of loop 6 on catalysis by triosephosphate isomerase.
Biochemistry, 53, 2014
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
4FRR
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BU of 4frr by Molmil
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
3UXH
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BU of 3uxh by Molmil
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
4GQI
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BU of 4gqi by Molmil
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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BU of 4gr9 by Molmil
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
6UJ0
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BU of 6uj0 by Molmil
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
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
3EKZ
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BU of 3ekz 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: 1,3-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
3EJ3
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BU of 3ej3 by Molmil
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
3EJ7
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BU of 3ej7 by Molmil
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
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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BU of 3ekl 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: 1,3-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
3OX3
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X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
著者Pegan, S.D, Sturdy, M, Ferry, G, Delagrange, P, Boutin, J.A, Mesecar, A.D.
登録日2010-09-21
公開日2011-05-25
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
6NV9
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BACE1 in complex with a macrocyclic inhibitor
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 1, SULFATE ION
著者Yen, Y.C, Ghosh, A.K, Mesecar, A.D.
登録日2019-02-04
公開日2019-10-09
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
6NW3
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BACE1 in complex with a macrocyclic inhibitor
分子名称: 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
著者Yen, Y.C, Ghosh, A.K, Mesecar, A.D.
登録日2019-02-05
公開日2019-10-09
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.352 Å)
主引用文献Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
6NOZ
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X-ray structure of PEDV papain-like protease 2
分子名称: GLYCEROL, Polyprotein, ZINC ION
著者Clasman, J.C, Mesecar, A.D, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2019-01-16
公開日2020-01-22
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Evaluating ubiquitin specificity of papain-like protease 2 from alphacoronaviruses FIPV and PEDV using structure-guided engineering
To Be Published

221716

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