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2GYI
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BU of 2gyi by Molmil
DESIGN, SYNTHESIS, AND CHARACTERIZATION OF A POTENT XYLOSE ISOMERASE INHIBITOR, D-THREONOHYDROXAMIC ACID, AND HIGH-RESOLUTION X-RAY CRYSTALLOGRAPHIC STRUCTURE OF THE ENZYME-INHIBITOR COMPLEX
分子名称: 2,3,4,N-TETRAHYDROXY-BUTYRIMIDIC ACID, MAGNESIUM ION, XYLOSE ISOMERASE
著者Allen, K.N, Lavie, A, Petsko, G.A, Ringe, D.
登録日1994-09-01
公開日1995-07-10
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Design, Synthesis, and Characterization of a Potent Xylose Isomerase Inhibitor, D-Threonohydroxamic Acid, and High-Resolution X-Ray Crystallographic Structure of the Enzyme-Inhibitor Complex
Biochemistry, 34, 1995
1XYL
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THE ROLE OF THE DIVALENT METAL ION IN SUGAR BINDING, RING OPENING, AND ISOMERIZATION BY D-XYLOSE ISOMERASE: REPLACEMENT OF A CATALYTIC METAL BY AN AMINO-ACID
分子名称: HYDROXIDE ION, MAGNESIUM ION, XYLOSE ISOMERASE
著者Allen, K.N, Lavie, A, Petsko, G.A, Ringe, D.
登録日1993-12-07
公開日1994-05-31
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Role of the divalent metal ion in sugar binding, ring opening, and isomerization by D-xylose isomerase: replacement of a catalytic metal by an amino acid.
Biochemistry, 33, 1994
1XYM
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THE ROLE OF THE DIVALENT METAL ION IN SUGAR BINDING, RING OPENING, AND ISOMERIZATION BY D-XYLOSE ISOMERASE: REPLACEMENT OF A CATALYTIC METAL BY AN AMINO-ACID
分子名称: D-glucose, HYDROXIDE ION, MAGNESIUM ION, ...
著者Allen, K.N, Lavie, A, Petsko, G.A, Ringe, D.
登録日1993-12-07
公開日1994-05-31
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Role of the divalent metal ion in sugar binding, ring opening, and isomerization by D-xylose isomerase: replacement of a catalytic metal by an amino acid.
Biochemistry, 33, 1994
3U3H
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BU of 3u3h by Molmil
X-Ray Crystallographic Analysis of D-Xylose Isomerase-Catalyzed Isomerization of (R)-Glyceraldehyde
分子名称: (2R)-propane-1,1,2,3-tetrol, (4R)-2-METHYLPENTANE-2,4-DIOL, FORMIC ACID, ...
著者Allen, K.N, Silvaggi, N.R, Toteva, M.M, Richard, J.P.
登録日2011-10-05
公開日2011-10-26
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (0.97 Å)
主引用文献Binding Energy and Catalysis by d-Xylose Isomerase: Kinetic, Product, and X-ray Crystallographic Analysis of Enzyme-Catalyzed Isomerization of (R)-Glyceraldehyde.
Biochemistry, 50, 2011
5V8R
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BU of 5v8r by Molmil
Small Molecule Inhibitor ABS-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain
分子名称: Botulinum neurotoxin type A, N-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide, ZINC ION
著者Allen, K.N, Silvaggi, N.R.
登録日2017-03-22
公開日2017-07-26
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Small molecule metalloprotease inhibitor with in vitro, ex vivo and in vivo efficacy against botulinum neurotoxin serotype A.
Toxicon, 137, 2017
5V8U
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Small Molecule Inhibitor ABS-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain
分子名称: Botulinum neurotoxin type A, N-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfanylacetamide, ZINC ION
著者Allen, K.N, Silvaggi, N.R.
登録日2017-03-22
公開日2017-07-26
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Small molecule metalloprotease inhibitor with in vitro, ex vivo and in vivo efficacy against botulinum neurotoxin serotype A.
Toxicon, 137, 2017
5V8P
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Small Molecule Inhibitor ABS-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain
分子名称: Botulinum neurotoxin type A, N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-2-sulfanylacetamide, ZINC ION
著者Allen, K.N, Silvaggi, N.R.
登録日2017-03-22
公開日2017-07-26
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.501 Å)
主引用文献Small molecule metalloprotease inhibitor with in vitro, ex vivo and in vivo efficacy against botulinum neurotoxin serotype A.
Toxicon, 137, 2017
3R4C
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BU of 3r4c by Molmil
Divergence of Structure and Function Among Phosphatases of the Haloalkanoate (HAD) Enzyme Superfamily: Analysis of BT1666 from Bacteroides thetaiotaomicron
分子名称: Hydrolase, haloacid dehalogenase-like hydrolase, MAGNESIUM ION, ...
著者Allen, K.N, Lu, Z, Dunaway-Mariano, D.
登録日2011-03-17
公開日2011-10-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献The X-ray crystallographic structure and specificity profile of HAD superfamily phosphohydrolase BT1666: Comparison of paralogous functions in B. thetaiotaomicron.
Proteins, 79, 2011
1FEZ
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BU of 1fez by Molmil
THE CRYSTAL STRUCTURE OF BACILLUS CEREUS PHOSPHONOACETALDEHYDE HYDROLASE COMPLEXED WITH TUNGSTATE, A PRODUCT ANALOG
分子名称: MAGNESIUM ION, PHOSPHONOACETALDEHYDE HYDROLASE, TUNGSTATE(VI)ION
著者Morais, M.C, Zhang, W, Baker, A.S, Zhang, G, Dunaway-Mariano, D, Allen, K.N.
登録日2000-07-24
公開日2000-10-04
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献The crystal structure of bacillus cereus phosphonoacetaldehyde hydrolase: insight into catalysis of phosphorus bond cleavage and catalytic diversification within the HAD enzyme superfamily.
Biochemistry, 39, 2000
5WFL
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BU of 5wfl by Molmil
Kelch domain of human Keap1 in open unliganded conformation
分子名称: Kelch-like ECH-associated protein 1, SULFATE ION
著者Carolan, J.P, Lynch, A.J, Allen, K.N.
登録日2017-07-12
公開日2018-09-19
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2).
Biochemistry, 59, 2020
6XCF
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BU of 6xcf by Molmil
Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with noncovalent inhibitor 59
分子名称: (3R)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-pentylpentanediamide, Botulinum neurotoxin type A, ZINC ION
著者Tararina, M.A, Allen, K.N.
登録日2020-06-08
公開日2020-09-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A.
J.Med.Chem., 63, 2020
6XCB
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BU of 6xcb by Molmil
Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 20
分子名称: Botulinum neurotoxin type A, N-hydroxy-6-sulfanylhexanamide, ZINC ION
著者Tararina, M.A, Allen, K.N.
登録日2020-06-08
公開日2020-09-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A.
J.Med.Chem., 63, 2020
2FUC
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Human alpha-Phosphomannomutase 1 with Mg2+ cofactor bound
分子名称: MAGNESIUM ION, Phosphomannomutase 1
著者Silvaggi, N.R, Zhang, C, Lu, Z, Dunaway-Mariano, D, Allen, K.N.
登録日2006-01-26
公開日2006-03-21
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献The X-ray crystal structures of human alpha-phosphomannomutase 1 reveal the structural basis of congenital disorder of glycosylation type 1a.
J.Biol.Chem., 281, 2006
2FUE
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BU of 2fue by Molmil
Human alpha-Phosphomannomutase 1 with D-mannose 1-phosphate and Mg2+ cofactor bound
分子名称: 1-O-phosphono-alpha-D-mannopyranose, MAGNESIUM ION, Phosphomannomutase 1
著者Silvaggi, N.R, Zhang, C, Lu, Z, Dunaway-Mariano, D, Allen, K.N.
登録日2006-01-26
公開日2006-03-21
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献The X-ray crystal structures of human alpha-phosphomannomutase 1 reveal the structural basis of congenital disorder of glycosylation type 1a.
J.Biol.Chem., 281, 2006
3BON
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BU of 3bon by Molmil
Structure of the C. botulinum neurotoxin serotype A with Zn2+ cofactor bound
分子名称: Neurotoxin A, ZINC ION
著者Silvaggi, N.R, Allen, K.N.
登録日2007-12-17
公開日2008-05-20
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Catalytic features of the botulinum neurotoxin A light chain revealed by high resolution structure of an inhibitory peptide complex.
Biochemistry, 47, 2008
3BOO
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BU of 3boo by Molmil
Structure of the C. botulinum neurotoxin serotype A with an inhibitory peptide bound
分子名称: N-Ac-CRATKML inhibitory peptide, Neurotoxin A, ZINC ION
著者Silvaggi, N.R, Allen, K.N.
登録日2007-12-17
公開日2008-05-20
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Catalytic features of the botulinum neurotoxin A light chain revealed by high resolution structure of an inhibitory peptide complex.
Biochemistry, 47, 2008
4EZE
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BU of 4eze by Molmil
Crystal structure of had family hydrolase t0658 from Salmonella enterica subsp. enterica serovar Typhi (Target EFI-501419)
分子名称: CHLORIDE ION, Haloacid dehalogenase-like hydrolase, SODIUM ION
著者Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Allen, K.N, Dunaway-Mariano, D, Almo, S.C, Enzyme Function Initiative (EFI)
登録日2012-05-02
公開日2012-07-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Crystal structure of had hydrolase t0658 from Salmonella enterica (Target EFI-501419)
To be Published
4F72
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BU of 4f72 by Molmil
Crystal structure of had family enzyme bt-2542 (target efi-501088) from Bacteroides thetaiotaomicron, asp12ala mutant, complex with magnesium and inorganic phosphate
分子名称: GLYCEROL, MAGNESIUM ION, PHOSPHATE ION, ...
著者Patskovsky, Y, Farelli, J.D, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Imker, H.J, Zencheck, W.D, Gerlt, J.A, Allen, K.N, Dunaway-Mariano, D, Almo, S.C, Enzyme Function Initiative (EFI)
登録日2012-05-15
公開日2012-06-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal Structure of Protein Bt-2542 from Bacteroides Thetaiotaomicron (Target Efi-501088)
To be Published
4F71
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BU of 4f71 by Molmil
Crystal structure of had family enzyme bt-2542 (target efi-501088) from Bacteroides thetaiotaomicron, wild-type protein, complex with magnesium and inorganic phosphate
分子名称: CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ...
著者Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Allen, K.N, Dunaway-Mariano, D, Almo, S.C, Enzyme Function Initiative (EFI)
登録日2012-05-15
公開日2012-06-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Crystal Structure of Protein Bt-2542 from Bacteroides Thetaiotaomicron (Target Efi-501088)
To be Published
2RB5
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X-ray Crystallographic Structures Show Conservation of a Trigonal-Bipyramidal Intermediate in a Phosphoryl-transfer Superfamily.
分子名称: MAGNESIUM ION, Putative uncharacterized protein, trioxido(oxo)tungsten
著者Lu, Z, Dunaway-Mariano, D, Allen, K.N.
登録日2007-09-18
公開日2008-04-22
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.03 Å)
主引用文献The catalytic scaffold of the haloalkanoic acid dehalogenase enzyme superfamily acts as a mold for the trigonal bipyramidal transition state.
Proc.Natl.Acad.Sci.Usa, 105, 2008
2RAR
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X-ray Crystallographic Structures Show Conservation of a Trigonal-Bipyramidal Intermediate in a Phosphoryl-transfer Superfamily.
分子名称: MAGNESIUM ION, Putative uncharacterized protein, oxido(dioxo)vanadium
著者Lu, Z, Dunaway-Mariano, D, Allen, K.N.
登録日2007-09-17
公開日2008-04-22
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献The catalytic scaffold of the haloalkanoic acid dehalogenase enzyme superfamily acts as a mold for the trigonal bipyramidal transition state.
Proc.Natl.Acad.Sci.Usa, 105, 2008
2RAV
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BU of 2rav by Molmil
X-ray Crystallographic Structures Show Conservation of a Trigonal-Bipyramidal Intermediate in a Phosphoryl-transfer Superfamily.
分子名称: MAGNESIUM ION, Putative uncharacterized protein, trioxido(oxo)tungsten
著者Lu, Z, Dunaway-Mariano, D, Allen, K.N.
登録日2007-09-17
公開日2008-04-22
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.07 Å)
主引用文献The catalytic scaffold of the haloalkanoic acid dehalogenase enzyme superfamily acts as a mold for the trigonal bipyramidal transition state.
Proc.Natl.Acad.Sci.Usa, 105, 2008
5HI0
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BU of 5hi0 by Molmil
The Substrate Binding Mode and Chemical Basis of a Reaction Specificity Switch in Oxalate Decarboxylase
分子名称: COBALT (II) ION, OXALATE ION, Oxalate decarboxylase OxdC, ...
著者Zhu, W, Easthon, L.M, Reinhardt, L.A, Tu, C, Cohen, S.E, Silverman, D.N, Allen, K.N, Richards, N.G.J.
登録日2016-01-11
公開日2016-04-06
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.602 Å)
主引用文献Substrate Binding Mode and Molecular Basis of a Specificity Switch in Oxalate Decarboxylase.
Biochemistry, 55, 2016
1XYC
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BU of 1xyc by Molmil
X-RAY CRYSTALLOGRAPHIC STRUCTURES OF D-XYLOSE ISOMERASE-SUBSTRATE COMPLEXES POSITION THE SUBSTRATE AND PROVIDE EVIDENCE FOR METAL MOVEMENT DURING CATALYSIS
分子名称: 3-O-METHYLFRUCTOSE IN LINEAR FORM, MAGNESIUM ION, XYLOSE ISOMERASE
著者Lavie, A, Allen, K.N, Petsko, G.A, Ringe, D.
登録日1994-01-03
公開日1994-05-31
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献X-ray crystallographic structures of D-xylose isomerase-substrate complexes position the substrate and provide evidence for metal movement during catalysis.
Biochemistry, 33, 1994
1XYB
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BU of 1xyb by Molmil
X-RAY CRYSTALLOGRAPHIC STRUCTURES OF D-XYLOSE ISOMERASE-SUBSTRATE COMPLEXES POSITION THE SUBSTRATE AND PROVIDE EVIDENCE FOR METAL MOVEMENT DURING CATALYSIS
分子名称: D-glucose, MAGNESIUM ION, XYLOSE ISOMERASE
著者Lavie, A, Allen, K.N, Petsko, G.A, Ringe, D.
登録日1994-01-03
公開日1994-05-31
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献X-ray crystallographic structures of D-xylose isomerase-substrate complexes position the substrate and provide evidence for metal movement during catalysis.
Biochemistry, 33, 1994

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