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8P0Q
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BU of 8p0q by Molmil
Crystal structure of AaNGT complexed to UDP and a peptide
分子名称: Adhesin, PHE-GLY-ASN-TRP-THR-THR, URIDINE-5'-DIPHOSPHATE
著者Piniello, B, Macias-Leon, J, Rovira, C, Hurtado-Guerrero, R.
登録日2023-05-10
公開日2023-09-06
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase.
Nat Commun, 14, 2023
8P0P
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BU of 8p0p by Molmil
Crystal structure of AaNGT complexed to UDP-2F-Glucose
分子名称: Adhesin, URIDINE-5'-DIPHOSPHATE, URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE
著者Piniello, B, Macias-Leon, J, Rovira, C, Hurtado-Guerrero, R.
登録日2023-05-10
公開日2023-09-06
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase.
Nat Commun, 14, 2023
8P0L
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BU of 8p0l by Molmil
Crystal structure of human O-GlcNAcase in complex with an S-linked CKII peptide
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CYSTEINE, Protein O-GlcNAcase, ...
著者Males, A, Davies, G.J, Calvelo, M, Alteen, M.G, Vocadlo, D.J, Rovira, C.
登録日2023-05-10
公開日2023-11-29
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Human O -GlcNAcase Uses a Preactivated Boat-skew Substrate Conformation for Catalysis. Evidence from X-ray Crystallography and QM/MM Metadynamics.
Acs Catalysis, 13, 2023
8QF2
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BU of 8qf2 by Molmil
Beta-L-Arabinofurano-cyclitol Aziridines are Cysteine-directed Broad-spectrum Inhibitors and Activity-based Probes for Retaining Beta-L-arabinofuranosidases
分子名称: (1~{S},2~{S},3~{S},4~{R})-4-azanyl-3-(hydroxymethyl)cyclopentane-1,2-diol, Non-reducing end beta-L-arabinofuranosidase, ZINC ION
著者Borlandelli, V, Offen, W.A, Moroz, O, Nin-Hill, A, McGregor, N, Binkhorst, L, Armstrong, Z, Ishiwata, A, Artola, M, Rovira, C, Davies, G.J, Overkleeft, H.
登録日2023-09-02
公開日2023-12-13
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献beta-l- Arabino furano-cyclitol Aziridines Are Covalent Broad-Spectrum Inhibitors and Activity-Based Probes for Retaining beta-l-Arabinofuranosidases.
Acs Chem.Biol., 18, 2023
8QF8
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GH146 beta-L-arabinofuranosidase from Bacteroides thetaioatomicron in complex with beta-l-arabinofurano cyclophellitol aziridine
分子名称: (1~{S},2~{S},3~{S},4~{R})-4-azanyl-3-(hydroxymethyl)cyclopentane-1,2-diol, (1~{S},2~{S},3~{S},4~{S},5~{S})-4-(hydroxymethyl)-6-azabicyclo[3.1.0]hexane-2,3-diol, Glycosyl hydrolase, ...
著者Borlandelli, V, Offen, W, Moroz, O.V, Nin-Hill, A, McGregor, N, Binkhorst, L, Armstrong, Z, Ishiwata, A, Artola, M, Rovira, C, Davies, G.J, Overkleeft, H.
登録日2023-09-04
公開日2023-12-13
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献beta-l- Arabino furano-cyclitol Aziridines Are Covalent Broad-Spectrum Inhibitors and Activity-Based Probes for Retaining beta-l-Arabinofuranosidases.
Acs Chem.Biol., 18, 2023
5AGD
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BU of 5agd by Molmil
An inactive (D125N) variant of the catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with alpha-1,6-mannopentaose
分子名称: ALPHA-1,6-MANNANASE, alpha-D-mannopyranose, alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose
著者Thompson, A.J, Speciale, G, Iglesias-Fernandez, J, Hakki, Z, Belz, T, Cartmell, A, Spears, R.J, Chandler, E, Temple, M.J, Stepper, J, Gilbert, H.J, Rovira, C, Williams, S.J, Davies, G.J.
登録日2015-01-29
公開日2015-03-25
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Evidence for a Boat Conformation at the Transition State of Gh76 Alpha-1,6-Mannanases- Key Enzymes in Bacterial and Fungal Mannoprotein Metabolism
Angew.Chem.Int.Ed.Engl., 54, 2015
5AJN
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Crystal structure of the inactive form of GalNAc-T2 in complex with the glycopeptide MUC5AC-Cys13
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, MUCIN, ...
著者Lira-Navarrete, E, delasRivas, M, Companon, I, Pallares, M.C, Kong, Y, Iglesias-Fernandez, J, Bernardes, G.J.L, Peregrina, J.M, Rovira, C, Bernado, P, Bruscolini, P, Clausen, H, Lostao, A, Corzana, F, Hurtado-Guerrero, R.
登録日2015-02-26
公開日2015-03-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Dynamic Interplay between Catalytic and Lectin Domains of Galnac-Transferases Modulates Protein O-Glycosylation.
Nat.Commun., 6, 2015
5AJP
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Crystal structure of the active form of GalNAc-T2 in complex with UDP and the glycopeptide MUC5AC-13
分子名称: 2-acetamido-2-deoxy-alpha-D-galactopyranose, MANGANESE (II) ION, MUCIN, ...
著者Lira-Navarrete, E, delasRivas, M, Companon, I, Pallares, M.C, Kong, Y, Iglesias-Fernandez, J, Bernardes, G.J.L, Peregrina, J.M, Rovira, C, Bernado, P, Bruscolini, P, Clausen, H, Lostao, A, Corzana, F, Hurtado-Guerrero, R.
登録日2015-02-26
公開日2015-03-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Dynamic Interplay between Catalytic and Lectin Domains of Galnac-Transferases Modulates Protein O-Glycosylation.
Nat.Commun., 6, 2015
5AJO
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Crystal structure of the inactive form of GalNAc-T2 in complex with the glycopeptide MUC5AC-3,13
分子名称: 2-acetamido-2-deoxy-alpha-D-galactopyranose, MUCIN, POLYPEPTIDE N-ACETYLGALACTOSAMINYLTRANSFERASE 2, ...
著者Lira-Navarrete, E, delasRivas, M, Companon, I, Pallares, M.C, Kong, Y, Iglesias-Fernandez, J, Bernardes, G.J.L, Peregrina, J.M, Rovira, C, Bernado, P, Bruscolini, P, Clausen, H, Lostao, A, Corzana, F, Hurtado-Guerrero, R.
登録日2015-02-26
公開日2015-03-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Dynamic Interplay between Catalytic and Lectin Domains of Galnac-Transferases Modulates Protein O-Glycosylation.
Nat.Commun., 6, 2015
4AYP
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BU of 4ayp by Molmil
Structure of The GH47 processing alpha-1,2-mannosidase from Caulobacter strain K31 in complex with thiomannobioside
分子名称: CALCIUM ION, MANNOSYL-OLIGOSACCHARIDE 1,2-ALPHA-MANNOSIDASE, SODIUM ION, ...
著者Thompson, A.J, Dabin, J, Iglesias-Fernandez, J, Iglesias-Fernandez, A, Dinev, Z, Williams, S.J, Siriwardena, A, Moreland, C, Hu, T.C, Smith, D.K, Gilbert, H.J, Rovira, C, Davies, G.J.
登録日2012-06-21
公開日2013-01-30
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (0.85 Å)
主引用文献The Reaction Coordinate of a Bacterial Gh47 Alpha-Mannosidase: A Combined Quantum Mechanical and Structural Approach.
Angew.Chem.Int.Ed.Engl., 51, 2012
4AYQ
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BU of 4ayq by Molmil
Structure of The GH47 processing alpha-1,2-mannosidase from Caulobacter strain K31 in complex with mannoimidazole
分子名称: (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
著者Thompson, A.J, Dabin, J, Iglesias-Fernandez, J, Iglesias-Fernandez, A, Dinev, Z, Williams, S.J, Siriwardena, A, Moreland, C, Hu, T.C, Smith, D.K, Gilbert, H.J, Rovira, C, Davies, G.J.
登録日2012-06-21
公開日2013-01-30
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献The Reaction Coordinate of a Bacterial Gh47 Alpha-Mannosidase: A Combined Quantum Mechanical and Structural Approach.
Angew.Chem.Int.Ed.Engl., 51, 2012
4AYR
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BU of 4ayr by Molmil
Structure of The GH47 processing alpha-1,2-mannosidase from Caulobacter strain K31 in complex with noeuromycin
分子名称: (3S,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-2-ONE, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, CALCIUM ION, ...
著者Thompson, A.J, Dabin, J, Iglesias-Fernandez, J, Iglesias-Fernandez, A, Dinev, Z, Williams, S.J, Siriwardena, A, Moreland, C, Hu, T.C, Smith, D.K, Gilbert, H.J, Rovira, C, Davies, G.J.
登録日2012-06-21
公開日2013-01-30
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献The Reaction Coordinate of a Bacterial Gh47 Alpha-Mannosidase: A Combined Quantum Mechanical and Structural Approach.
Angew.Chem.Int.Ed.Engl., 51, 2012
4AYO
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BU of 4ayo by Molmil
Structure of The GH47 processing alpha-1,2-mannosidase from Caulobacter strain K31
分子名称: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, MANNOSYL-OLIGOSACCHARIDE 1,2-ALPHA-MANNOSIDASE, ...
著者Thompson, A.J, Dabin, J, Iglesias-Fernandez, J, Iglesias-Fernandez, A, Dinev, Z, Williams, S.J, Siriwardena, A, Moreland, C, Hu, T.C, Smith, D.K, Gilbert, H.J, Rovira, C, Davies, G.J.
登録日2012-06-21
公開日2013-01-30
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (0.85 Å)
主引用文献The Reaction Coordinate of a Bacterial Gh47 Alpha-Mannosidase: A Combined Quantum Mechanical and Structural Approach.
Angew.Chem.Int.Ed.Engl., 51, 2012
5NDX
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BU of 5ndx by Molmil
The bacterial orthologue of Human a-L-iduronidase does not need N-glycan post-translational modifications to be catalytically competent: Crystallography and QM/MM insights into Mucopolysaccharidosis I
分子名称: (2~{R},3~{S},4~{S},5~{R},6~{S})-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid, Glycosyl hydrolase, SULFATE ION
著者Raich, L, Valero-Gonzalez, J, Castro-Lopez, J, Millan, C, Jimenez-Garcia, M.J, Nieto, P, Uson, I, Hurtado-Guerrero, R, Rovira, C.
登録日2017-03-09
公開日2018-07-11
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The bacterial orthologue of Human a-L-iduronidase does not need N-glycan post-translational modifications to be catalytically competent: Crystallography and QM/MM insights into Mucopolysaccharidosis I.
To Be Published
6FWO
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BU of 6fwo by Molmil
Structure of an E336Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-1,2-anhydro-mannose hydrolyzed by enzyme
分子名称: (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, ACETATE ION, Glycosyl hydrolase family 71, ...
著者Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J.
登録日2018-03-06
公開日2019-09-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
4CD7
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BU of 4cd7 by Molmil
The structure of GH113 beta-mannanase AaManA from Alicyclobacillus acidocaldarius in complex with ManIFG and beta-1,4-mannobiose
分子名称: 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, ENDO-BETA-1,4-MANNANASE, beta-D-mannopyranose, ...
著者Williams, R.J, Iglesias-Fernandez, J, Stepper, J, Jackson, A, Thompson, A.J, Lowe, E.C, White, J.M, Gilbert, H.J, Rovira, C, Davies, G.J, Williams, S.J.
登録日2013-10-30
公開日2014-04-02
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate.
Angew.Chem.Int.Ed.Engl., 53, 2014
4CD5
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BU of 4cd5 by Molmil
The structure of GH26 beta-mannanase CjMan26C from Cellvibrio japonicus in complex with ManMIm
分子名称: (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, ENDO-1,4-BETA MANNANASE, PUTATIVE, ...
著者Williams, R.J, Iglesias-Fernandez, J, Stepper, J, Jackson, A, Thompson, A.J, Lowe, E.C, White, J.M, Gilbert, H.J, Rovira, C, Davies, G.J, Williams, S.J.
登録日2013-10-30
公開日2014-04-02
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate.
Angew.Chem.Int.Ed.Engl., 53, 2014
4CD4
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BU of 4cd4 by Molmil
The structure of GH26 beta-mannanase CjMan26C from Cellvibrio japonicus in complex with ManIFG
分子名称: 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, ENDO-1,4-BETA MANNANASE, PUTATIVE, ...
著者Williams, R.J, Iglesias-Fernandez, J, Stepper, J, Jackson, A, Thompson, A.J, Lowe, E.C, White, J.M, Gilbert, H.J, Rovira, C, Davies, G.J, Williams, S.J.
登録日2013-10-30
公開日2014-04-02
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate.
Angew.Chem.Int.Ed.Engl., 53, 2014
4CD6
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BU of 4cd6 by Molmil
The structure of GH113 beta-mannanase AaManA from Alicyclobacillus acidocaldarius in complex with ManIFG
分子名称: 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, ENDO-BETA-1,4-MANNANASE, beta-D-mannopyranose
著者Williams, R.J, Iglesias-Fernandez, J, Stepper, J, Jackson, A, Thompson, A.J, Lowe, E.C, White, J.M, Gilbert, H.J, Rovira, C, Davies, G.J, Williams, S.J.
登録日2013-10-30
公開日2014-04-02
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate.
Angew.Chem.Int.Ed.Engl., 53, 2014
4D4B
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BU of 4d4b by Molmil
The catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with MSMSMe
分子名称: 1,2-ETHANEDIOL, ALPHA-1,6-MANNANASE, alpha-D-mannopyranose-(1-6)-methyl 1,6-dithio-alpha-D-mannopyranoside
著者Thompson, A.J, Speciale, G, Iglesias-Fernandez, J, Hakki, Z, Belz, T, Cartmell, A, Spears, R.J, Stepper, J, Gilbert, H.J, Rovira, C, Williams, S.J, Davies, G.J.
登録日2014-10-27
公開日2015-03-25
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Evidence for a Boat Conformation at the Transition State of Gh76 Alpha-1,6-Mannanases- Key Enzymes in Bacterial and Fungal Mannoprotein Metabolism
Angew.Chem.Int.Ed.Engl., 54, 2015
4D0T
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BU of 4d0t by Molmil
GalNAc-T2 crystal soaked with UDP-GalNAc, EA2 peptide and manganese
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-galactopyranose, MANGANESE (II) ION, ...
著者Lira-Navarrete, E, Iglesias-Fernandez, J, Zandberg, W.F, Companon, I, Kong, Y, Corzana, F, Pinto, B.M, Clausen, H, Peregrina, J.M, Vocadlo, D, Rovira, C, Hurtado-Guerrero, R.
登録日2014-04-30
公開日2014-05-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Substrate-Guided Front-Face Reaction Revealed by Combined Structural Snapshots and Metadynamics for the Polypeptide N-Acetylgalactosaminyltransferase 2.
Angew.Chem.Int.Ed.Engl., 53, 2014
4D0Z
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GalNAc-T2 crystal soaked with UDP-5SGalNAc, mEA2 and manganese (Higher resolution dataset)
分子名称: (2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-5-thio-alpha-D-galactopyranose, ...
著者Lira-Navarrete, E, Iglesias-Fernandez, J, Zandberg, W.F, Companon, I, Kong, Y, Corzana, F, Pinto, B.M, Clausen, H, Peregrina, J.M, Vocadlo, D, Rovira, C, Hurtado-Guerrero, R.
登録日2014-04-30
公開日2014-05-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Substrate-Guided Front-Face Reaction Revealed by Combined Structural Snapshots and Metadynamics for the Polypeptide N- Acetylgalactosaminyltransferase 2.
Angew.Chem.Int.Ed.Engl., 53, 2014
4D4C
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BU of 4d4c by Molmil
The catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with 1,6-ManDMJ
分子名称: 1,2-ETHANEDIOL, 1-DEOXYMANNOJIRIMYCIN, ALPHA-1,6-MANNANASE, ...
著者Thompson, A.J, Speciale, G, Iglesias-Fernandez, J, Hakki, Z, Belz, T, Cartmell, A, Spears, R.J, Stepper, J, Gilbert, H.J, Rovira, C, Williams, S.J, Davies, G.J.
登録日2014-10-27
公開日2015-03-25
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Evidence for a Boat Conformation at the Transition State of Gh76 Alpha-1,6-Mannanases- Key Enzymes in Bacterial and Fungal Mannoprotein Metabolism
Angew.Chem.Int.Ed.Engl., 54, 2015
4D4D
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BU of 4d4d by Molmil
The catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with 1,6-ManIFG
分子名称: 1,2-ETHANEDIOL, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, ALPHA-1,6-MANNANASE, ...
著者Thompson, A.J, Speciale, G, Iglesias-Fernandez, J, Hakki, Z, Belz, T, Cartmell, A, Spears, R.J, Stepper, J, Gilbert, H.J, Rovira, C, Williams, S.J, Davies, G.J.
登録日2014-10-27
公開日2015-03-25
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Evidence for a Boat Conformation at the Transition State of Gh76 Alpha-1,6-Mannanases- Key Enzymes in Bacterial and Fungal Mannoprotein Metabolism
Angew.Chem.Int.Ed.Engl., 54, 2015
4D11
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GalNAc-T2 crystal soaked with UDP-5SGalNAc, mEA2 peptide and manganese (Lower resolution dataset)
分子名称: 2-acetamido-2-deoxy-5-thio-alpha-D-galactopyranose, MANGANESE (II) ION, PEPTIDE, ...
著者Lira-Navarrete, E, Iglesias-Fernandez, J, Zandberg, W.F, Companon, I, Kong, Y, Corzana, F, Pinto, B.M, Clausen, H, Peregrina, J.M, Vocadlo, D, Rovira, C, Hurtado-Guerrero, R.
登録日2014-05-01
公開日2014-05-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Substrate-Guided Front-Face Reaction Revealed by Combined Structural Snapshots and Metadynamics for the Polypeptide N- Acetylgalactosaminyltransferase 2.
Angew.Chem.Int.Ed.Engl., 53, 2014

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