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6XR3
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BU of 6xr3 by Molmil
X-ray Structure of SARS-CoV-2 main protease bound to GRL-024-20 at 1.45 A
分子名称: 3C-like proteinase, N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
著者Anson, B, Ghosh, A.K, Mesecar, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2020-07-10
公開日2020-08-19
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献X-ray Structure of SARS-CoV-2 main protease bound to GRL-024-20 at 1.45 A
To Be Published
1A3X
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BU of 1a3x by Molmil
PYRUVATE KINASE FROM SACCHAROMYCES CEREVISIAE COMPLEXED WITH PG, MN2+ AND K+
分子名称: 2-PHOSPHOGLYCOLIC ACID, MANGANESE (II) ION, POTASSIUM ION, ...
著者Jurica, M.S, Mesecar, A, Heath, P.J, Shi, W, Nowak, T, Stoddard, B.L.
登録日1998-01-26
公開日1998-05-27
最終更新日2024-07-10
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献The allosteric regulation of pyruvate kinase by fructose-1,6-bisphosphate.
Structure, 6, 1998
1A3W
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BU of 1a3w by Molmil
PYRUVATE KINASE FROM SACCHAROMYCES CEREVISIAE COMPLEXED WITH FBP, PG, MN2+ AND K+
分子名称: 1,6-di-O-phosphono-beta-D-fructofuranose, 2-PHOSPHOGLYCOLIC ACID, MANGANESE (II) ION, ...
著者Jurica, M.S, Mesecar, A, Heath, P.J, Shi, W, Nowak, T, Stoddard, B.L.
登録日1998-01-26
公開日1998-05-27
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献The allosteric regulation of pyruvate kinase by fructose-1,6-bisphosphate.
Structure, 6, 1998
6WNP
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BU of 6wnp by Molmil
X-ray Structure of SARS-CoV-2 main protease bound to Boceprevir at 1.45 A
分子名称: 3C-like proteinase, boceprevir (bound form)
著者Anson, B, Mesecar, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2020-04-23
公開日2020-05-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.443 Å)
主引用文献X-ray Structure of SARS-CoV-2 main protease bound to Boceprevir at 1.45 A
To Be Published
3V3M
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BU of 3v3m by Molmil
Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease in Complex with N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide inhibitor.
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
著者Jacobs, J, Grum-Tokars, V, Zhou, Y, Turlington, M, Saldanha, S.A, Chase, P, Eggler, A, Dawson, E.S, Baez-Santos, Y.M, Tomar, S, Mielech, A.M, Baker, S.C, Lindsley, C.W, Hodder, P, Mesecar, A, Stauffer, S.R.
登録日2011-12-13
公開日2013-01-16
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Discovery, Synthesis, And Structure-Based Optimization of a Series of N-(tert-Butyl)-2-(N-arylamido)-2-(pyridin-3-yl) Acetamides (ML188) as Potent Noncovalent Small Molecule Inhibitors of the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease.
J.Med.Chem., 56, 2013
1TX7
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BU of 1tx7 by Molmil
Bovine Trypsin complexed with p-amidinophenylmethylphosphinic acid (AMPA)
分子名称: (4-CARBAMIMIDOYLPHENYL)-METHYL-PHOSPHINIC ACID, CALCIUM ION, Trypsinogen
著者Cui, J, Marankan, F, Fu, W, Crich, D, Mesecar, A, Johnson, M.E.
登録日2004-07-02
公開日2005-09-20
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献An oxyanion-hole selective serine protease inhibitor in complex with trypsin.
Bioorg.Med.Chem., 10, 2002
5V0N
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BU of 5v0n by Molmil
BACE1 in complex with inhibitor 5g
分子名称: Beta-secretase 1, GLYCEROL, N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide, ...
著者Mesecar, A, Ghosh, A, Yen, Y.-C.
登録日2017-02-28
公開日2017-05-03
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.155 Å)
主引用文献Design, synthesis, and X-ray structural studies of BACE-1 inhibitors containing substituted 2-oxopiperazines as P1'-P2' ligands.
Bioorg. Med. Chem. Lett., 27, 2017
3F4D
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BU of 3f4d by Molmil
Crystal structure of organophosphorus hydrolase from Geobacillus stearothermophilus strain 10
分子名称: COBALT (II) ION, Organophosphorus hydrolase
著者Hawwa, R, Aikens, J, Turner, R.J, Santarsiero, B, Mesecar, A.
登録日2008-10-31
公開日2009-08-18
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Structural basis for thermostability revealed through the identification and characterization of a highly thermostable phosphotriesterase-like lactonase from Geobacillus stearothermophilus.
Arch.Biochem.Biophys., 488, 2009
1AI2
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BU of 1ai2 by Molmil
ISOCITRATE DEHYDROGENASE COMPLEXED WITH ISOCITRATE, NADP+, AND CALCIUM (FLASH-COOLED)
分子名称: ISOCITRATE CALCIUM COMPLEX, ISOCITRATE DEHYDROGENASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Stoddard, B.L, Mesecar, A, Koshland Junior, D.E.
登録日1997-04-30
公開日1997-10-15
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Orbital steering in the catalytic power of enzymes: small structural changes with large catalytic consequences.
Science, 277, 1997
1AI3
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BU of 1ai3 by Molmil
ORBITAL STEERING IN THE CATALYTIC POWER OF ENZYMES: SMALL STRUCTURAL CHANGES WITH LARGE CATALYTIC CONSEQUENCES
分子名称: ISOCITRATE DEHYDROGENASE, ISOCITRIC ACID, MAGNESIUM ION, ...
著者Stoddard, B.L, Mesecar, A, Koshland Junior, D.E.
登録日1997-04-30
公開日1997-11-12
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Orbital steering in the catalytic power of enzymes: small structural changes with large catalytic consequences.
Science, 277, 1997
1BL5
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BU of 1bl5 by Molmil
ISOCITRATE DEHYDROGENASE FROM E. COLI SINGLE TURNOVER LAUE STRUCTURE OF RATE-LIMITED PRODUCT COMPLEX, 10 MSEC TIME RESOLUTION
分子名称: 2-OXOGLUTARIC ACID, ISOCITRATE DEHYDROGENASE, MAGNESIUM ION, ...
著者Stoddard, B.L, Cohen, B, Brubaker, M, Mesecar, A, Koshland Junior, D.E.
登録日1998-07-23
公開日1999-05-04
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Millisecond Laue structures of an enzyme-product complex using photocaged substrate analogs.
Nat.Struct.Biol., 5, 1998
4MM3
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BU of 4mm3 by Molmil
Crystal structure of SARS-CoV papain-like protease PLpro in complex with ubiquitin aldehyde
分子名称: Papain-like proteinase, Ubiquitin, ZINC ION
著者Mesecar, A.D, Ratia, K.
登録日2013-09-08
公開日2014-07-02
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (2.752 Å)
主引用文献Structural Basis for the Ubiquitin-Linkage Specificity and deISGylating activity of SARS-CoV papain-like protease.
Plos Pathog., 10, 2014
8GDN
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BU of 8gdn by Molmil
Structure of PmHMGR bound to mevalonate, CoA and NAD.
分子名称: (R)-MEVALONATE, 3-hydroxy-3-methylglutaryl-coenzyme A reductase, COENZYME A, ...
著者Purohit, V, Steussy, C.N, Stauffacher, C.V.
登録日2023-03-06
公開日2024-03-20
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献pH-dependent reaction triggering in PmHMGR crystals for time-resolved crystallography.
Biophys.J., 123, 2024
2IDM
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BU of 2idm by Molmil
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
2ID7
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BU of 2id7 by Molmil
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
2ID9
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BU of 2id9 by Molmil
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
4OVZ
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BU of 4ovz by Molmil
X-Ray Structural and Biological Evaluation of a Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases
分子名称: DIMETHYL SULFOXIDE, N-[(4-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide, Papain-like proteinase, ...
著者Baez-Santos, Y.M, Mesecar, A.
登録日2014-01-28
公開日2014-04-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献X-ray Structural and Biological Evaluation of a Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-like Proteases.
J.Med.Chem., 57, 2014
4OW0
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BU of 4ow0 by Molmil
X-Ray Structural and Biological Evaluation of a Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, N-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide, ...
著者Baez-Santos, Y.M, Mesecar, A.
登録日2014-01-28
公開日2014-04-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献X-ray Structural and Biological Evaluation of a Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-like Proteases.
J.Med.Chem., 57, 2014
3GTH
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BU of 3gth by Molmil
D71G/E101G/M234I mutant in organophosphorus hydrolase from Deinococcus radiodurans
分子名称: COBALT (II) ION, FORMIC ACID, Organophosphorus hydrolase
著者Hawwa, R, Larsen, S, Ratia, K, Mesecar, A.
登録日2009-03-27
公開日2009-06-30
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
3GU2
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BU of 3gu2 by Molmil
Y97L/G100-/E101- mutant in organophosphorus hydrolase
分子名称: COBALT (II) ION, Organophosphorus hydrolase
著者Hawwa, R, Larsen, S, Ratia, K, Mesecar, A.
登録日2009-03-28
公開日2009-06-30
最終更新日2021-10-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
3GU9
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BU of 3gu9 by Molmil
R228A mutation in organophosphorus hydrolase from Deinococcus radiodurans
分子名称: COBALT (II) ION, Organophosphorus hydrolase
著者Hawwa, R, Larsen, S, Ratia, K, Mesecar, A.
登録日2009-03-28
公開日2009-06-30
最終更新日2021-10-13
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
3GU1
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BU of 3gu1 by Molmil
Y97W mutant in organophosphorus hydrolase from Deinococcus radiodurans
分子名称: COBALT (II) ION, GLYCEROL, Organophosphorus hydrolase
著者Hawwa, R, Larsen, S, Ratia, K, Mesecar, A.
登録日2009-03-28
公開日2009-06-30
最終更新日2021-10-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
3GTF
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BU of 3gtf by Molmil
D71G/E101G/V235L mutant in organophosphorus hydrolase from Deinococcus radiodurans
分子名称: COBALT (II) ION, Organophosphorus hydrolase
著者Hawwa, R, Larsen, S, Ratia, K, Mesecar, A.
登録日2009-03-27
公開日2009-06-30
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
3HTW
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BU of 3htw by Molmil
Organophosphorus hydrolase from Deinococcus radiodurans with cacodylate bound
分子名称: CACODYLATE ION, COBALT (II) ION, MAGNESIUM ION, ...
著者Hawwa, R, Larsen, S, Ratia, K, Mesecar, A.
登録日2009-06-12
公開日2009-06-30
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
3GTI
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BU of 3gti by Molmil
D71G/E101G/M234L mutant in organophosphorus hydrolase from Deinococcus radiodurans
分子名称: COBALT (II) ION, Organophosphorus hydrolase, SODIUM ION
著者Hawwa, R, Larsen, S, Ratia, K, Mesecar, A.
登録日2009-03-27
公開日2009-06-30
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009

 

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