Author results

4AYO
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STRUCTURE OF THE GH47 PROCESSING ALPHA-1,2-MANNOSIDASE FROM CAULOBACTER STRAIN K31
Descriptor:MANNOSYL-OLIGOSACCHARIDE 1,2-ALPHA-MANNOSIDASE, CALCIUM ION, SODIUM ION, ...
Authors: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.
Deposit date:2012-06-21
Release date:2013-01-30
Last modified:2015-03-25
Method:X-RAY DIFFRACTION (0.85 Å)
Cite:The Reaction Coordinate of a Bacterial Gh47 Alpha-Mannosidase: A Combined Quantum Mechanical and Structural Approach.
Angew.Chem.Int.Ed.Engl., 51, 2012
4AYP
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STRUCTURE OF THE GH47 PROCESSING ALPHA-1,2-MANNOSIDASE FROM CAULOBACTER STRAIN K31 IN COMPLEX WITH THIOMANNOBIOSIDE
Descriptor:MANNOSYL-OLIGOSACCHARIDE 1,2-ALPHA-MANNOSIDASE, CALCIUM ION, SODIUM ION, ...
Authors: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.
Deposit date:2012-06-21
Release date:2013-01-30
Method:X-RAY DIFFRACTION (0.85 Å)
Cite: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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STRUCTURE OF THE GH47 PROCESSING ALPHA-1,2-MANNOSIDASE FROM CAULOBACTER STRAIN K31 IN COMPLEX WITH MANNOIMIDAZOLE
Descriptor:MANNOSYL-OLIGOSACCHARIDE 1,2-ALPHA-MANNOSIDASE, CALCIUM ION, SODIUM ION, ...
Authors: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.
Deposit date:2012-06-21
Release date:2013-01-30
Last modified:2015-03-25
Method:X-RAY DIFFRACTION (1.1 Å)
Cite: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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STRUCTURE OF THE GH47 PROCESSING ALPHA-1,2-MANNOSIDASE FROM CAULOBACTER STRAIN K31 IN COMPLEX WITH NOEUROMYCIN
Descriptor:MANNOSYL-OLIGOSACCHARIDE 1,2-ALPHA-MANNOSIDASE, CALCIUM ION, SODIUM ION, ...
Authors: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.
Deposit date:2012-06-21
Release date:2013-01-30
Method:X-RAY DIFFRACTION (1.1 Å)
Cite: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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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
Descriptor:Glycosyl hydrolase, SULFATE ION, (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
Authors:Raich, L., Valero-Gonzalez, J., Castro-Lopez, J., Millan, C., Jimenez-Garcia, M.J., Nieto, P., Uson, I., Hurtado-Guerrero, R., Rovira, C.
Deposit date:2017-03-09
Release date:2018-07-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite: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
1QWL
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STRUCTURE OF HELICOBACTER PYLORI CATALASE
Descriptor:KatA catalase, PROTOPORPHYRIN IX CONTAINING FE, OXYGEN MOLECULE, ...
Authors:Loewen, P.C., Carpena, X., Perez-Luque, R., Rovira, C., Haas, R., Obenbreit, S., Nicholls, P., Fita, I.
Deposit date:2003-09-02
Release date:2004-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of Helicobacter pylori Catalase, with and without Formic Acid Bound, at 1.6 A Resolution
Biochemistry, 43, 2004
1QWM
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STRUCTURE OF HELICOBACTER PYLORI CATALASE WITH FORMIC ACID BOUND
Descriptor:KatA catalase, AZIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Loewen, P.C., Carpena, X., Perez-Luque, R., Rovira, C., Haas, R., Odenbreit, S., Nicholls, P., Fita, I.
Deposit date:2003-09-02
Release date:2004-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of Helicobacter pylori Catalase, with and without Formic Acid Bound, at 1.6 A Resolution
Biochemistry, 43, 2004
1ZUA
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CRYSTAL STRUCTURE OF AKR1B10 COMPLEXED WITH NADP+ AND TOLRESTAT
Descriptor:Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT
Authors:Gallego, O., Ruiz, F.X., Ardevol, A., Dominguez, M., Alvarez, R., de Lera, A.R., Rovira, C., Farres, J., Fita, I., Pares, X.
Deposit date:2005-05-30
Release date:2006-11-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Structural basis for the high all-trans-retinaldehyde reductase activity of the tumor marker AKR1B10.
Proc.Natl.Acad.Sci.USA, 104, 2007
2WVS
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CRYSTAL STRUCTURE OF AN ALPHA-L-FUCOSIDASE GH29 TRAPPED COVALENT INTERMEDIATE FROM BACTEROIDES THETAIOTAOMICRON IN COMPLEX WITH 2- FLUORO-FUCOSYL FLUORIDE USING AN E288Q MUTANT
Descriptor:ALPHA-L-FUCOSIDASE, 2-DEOXY-2-FLUORO-BETA-L-FUCOPYRANOSE, SULFATE ION
Authors:Lammerts van Bueren, A., Ardevol, A., Fayers-Kerr, J., Luo, B., Zhang, Y., Sollogoub, M., Bleriot, Y., Rovira, C., Davies, G.J.
Deposit date:2009-10-20
Release date:2010-02-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Analysis of the Reaction Coordinate of Alpha-L-Fucosidases: A Combined Structural and Quantum Mechanical Approach
J.Am.Chem.Soc., 132, 2010
2WVT
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CRYSTAL STRUCTURE OF AN ALPHA-L-FUCOSIDASE GH29 FROM BACTEROIDES THETAIOTAOMICRON IN COMPLEX WITH A NOVEL IMINOSUGAR FUCOSIDASE INHIBITOR
Descriptor:ALPHA-L-FUCOSIDASE, (2S,3R,5R,6S)-3,4,5-TRIHYDROXY-2,6-BIS(HYDROXYMETHYL)PIPERIDINIUM, GLYCEROL, ...
Authors:Lammerts van Bueren, A., Ardevol, A., Fayers-Kerr, J., Luo, B., Zhang, Y., Sollogoub, M., Bleriot, Y., Rovira, C., Davies, G.J.
Deposit date:2009-10-20
Release date:2010-02-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Analysis of the Reaction Coordinate of Alpha-L-Fucosidases: A Combined Structural and Quantum Mechanical Approach.
J.Am.Chem.Soc., 132, 2010
2WVU
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CRYSTAL STRUCTURE OF A MICHAELIS COMPLEX OF ALPHA-L-FUCOSIDASE GH29 FROM BACTEROIDES THETAIOTAOMICRON WITH THE SYNTHETIC SUBSTRATE 4- NITROPHENYL-ALPHA-L-FUCOSE
Descriptor:ALPHA-L-FUCOSIDASE, SULFATE ION, 4-nitrophenyl-alpha-L-fucose
Authors:Lammerts van Bueren, A., Ardevol, A., Fayers-Kerr, J., Luo, B., Zhang, Y., Sollogoub, M., Bleriot, Y., Rovira, C., Davies, G.J.
Deposit date:2009-10-20
Release date:2010-02-02
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Analysis of the Reaction Coordinate of Alpha-L-Fucosidases: A Combined Structural and Quantum Mechanical Approach
J.Am.Chem.Soc., 132, 2010
2WVV
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CRYSTAL STRUCTURE OF AN ALPHA-L-FUCOSIDASE GH29 FROM BACTEROIDES THETAIOTAOMICRON
Descriptor:ALPHA-L-FUCOSIDASE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, ...
Authors:Lammerts van Bueren, A., Ardevol, A., Fayers-Kerr, J., Luo, B., Zhang, Y., Sollogoub, M., Bleriot, Y., Rovira, C., Davies, G.J.
Deposit date:2009-10-20
Release date:2010-02-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Analysis of the Reaction Coordinate of Alpha-L-Fucosidases: A Combined Structural and Quantum Mechanical Approach
J.Am.Chem.Soc., 132, 2010
4CD4
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THE STRUCTURE OF GH26 BETA-MANNANASE CJMAN26C FROM CELLVIBRIO JAPONICUS IN COMPLEX WITH MANIFG
Descriptor:ENDO-1,4-BETA MANNANASE, PUTATIVE, MAN26C, ...
Authors: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.
Deposit date:2013-10-30
Release date:2014-04-02
Last modified:2015-07-15
Method:X-RAY DIFFRACTION (1.2 Å)
Cite: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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THE STRUCTURE OF GH26 BETA-MANNANASE CJMAN26C FROM CELLVIBRIO JAPONICUS IN COMPLEX WITH MANMIM
Descriptor:ENDO-1,4-BETA MANNANASE, PUTATIVE, MAN26C, ...
Authors: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.
Deposit date:2013-10-30
Release date:2014-04-02
Method:X-RAY DIFFRACTION (1.1 Å)
Cite: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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THE STRUCTURE OF GH113 BETA-MANNANASE AAMANA FROM ALICYCLOBACILLUS ACIDOCALDARIUS IN COMPLEX WITH MANIFG
Descriptor:ENDO-BETA-1,4-MANNANASE, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, BETA-D-MANNOSE
Authors: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.
Deposit date:2013-10-30
Release date:2014-04-02
Last modified:2015-07-15
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate.
Angew.Chem.Int.Ed.Engl., 53, 2014
4CD7
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THE STRUCTURE OF GH113 BETA-MANNANASE AAMANA FROM ALICYCLOBACILLUS ACIDOCALDARIUS IN COMPLEX WITH MANIFG AND BETA-1,4-MANNOBIOSE
Descriptor:ENDO-BETA-1,4-MANNANASE, ALPHA-D-MANNOSE, BETA-D-MANNOSE, ...
Authors: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.
Deposit date:2013-10-30
Release date:2014-04-02
Last modified:2015-07-15
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate.
Angew.Chem.Int.Ed.Engl., 53, 2014
4CD8
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THE STRUCTURE OF GH113 BETA-MANNANASE AAMANA FROM ALICYCLOBACILLUS ACIDOCALDARIUS IN COMPLEX WITH MANMIM
Descriptor:ENDO-BETA-1,4-MANNANASE, (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, BETA-D-MANNOSE
Authors: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.
Deposit date:2013-10-30
Release date:2014-04-02
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate.
Angew.Chem.Int.Ed.Engl., 53, 2014
4D0T
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GALNAC-T2 CRYSTAL SOAKED WITH UDP-GALNAC, EA2 PEPTIDE AND MANGANESE
Descriptor:POLYPEPTIDE N-ACETYLGALACTOSAMINYLTRANSFERASE 2, PEPTIDE, MANGANESE (II) ION, ...
Authors: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.
Deposit date:2014-04-30
Release date:2014-05-28
Last modified:2014-08-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite: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)
Descriptor:POLYPEPTIDE N-ACETYLGALACTOSAMINYLTRANSFERASE 2, PEPTIDE, MANGANESE (II) ION, ...
Authors: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.
Deposit date:2014-04-30
Release date:2014-05-28
Last modified:2014-08-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite: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
4D11
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GALNAC-T2 CRYSTAL SOAKED WITH UDP-5SGALNAC, MEA2 PEPTIDE AND MANGANESE (LOWER RESOLUTION DATASET)
Descriptor:POLYPEPTIDE GALNAC-TRANSFERASE T2, PEPTIDE, MANGANESE (II) ION, ...
Authors: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.
Deposit date:2014-05-01
Release date:2014-05-28
Last modified:2014-08-13
Method:X-RAY DIFFRACTION (2.85 Å)
Cite: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
4D4A
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STRUCTURE OF THE CATALYTIC DOMAIN (BCGH76) OF THE BACILLUS CIRCULANS GH76 ALPHA MANNANASE, AMAN6.
Descriptor:ALPHA-1,6-MANNANASE, 1,2-ETHANEDIOL
Authors: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.
Deposit date:2014-10-27
Release date:2015-03-25
Last modified:2015-05-06
Method:X-RAY DIFFRACTION (1.4 Å)
Cite: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
4D4B
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THE CATALYTIC DOMAIN, BCGH76, OF BACILLUS CIRCULANS AMAN6 IN COMPLEX WITH MSMSME
Descriptor:ALPHA-1,6-MANNANASE, 1,6-DIDEOXY-DITHIO-METHYL-ALPHA-D-MANNOSE, ALPHA-D-MANNOSE, ...
Authors: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.
Deposit date:2014-10-27
Release date:2015-03-25
Last modified:2015-05-06
Method:X-RAY DIFFRACTION (1.3 Å)
Cite: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
4D4C
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THE CATALYTIC DOMAIN, BCGH76, OF BACILLUS CIRCULANS AMAN6 IN COMPLEX WITH 1,6-MANDMJ
Descriptor:ALPHA-1,6-MANNANASE, 1-DEOXYMANNOJIRIMYCIN, ALPHA-D-MANNOSE, ...
Authors: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.
Deposit date:2014-10-27
Release date:2015-03-25
Last modified:2015-05-06
Method:X-RAY DIFFRACTION (1.3 Å)
Cite: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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THE CATALYTIC DOMAIN, BCGH76, OF BACILLUS CIRCULANS AMAN6 IN COMPLEX WITH 1,6-MANIFG
Descriptor:ALPHA-1,6-MANNANASE, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, ALPHA-D-MANNOSE, ...
Authors: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.
Deposit date:2014-10-27
Release date:2015-03-25
Last modified:2015-07-15
Method:X-RAY DIFFRACTION (1.4 Å)
Cite: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
4RE2
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DIFFERENT TRANSITION STATE CONFORMATIONS FOR THE HYDROLYSIS OF BETA-MANNOSIDES AND BETA-GLUCOSIDES IN THE RICE OS7BGLU26 FAMILY GH1 BETA-MANNOSIDASE/BETA-GLUCOSIDASE
Descriptor:Beta-mannosidase/beta-glucosidase, (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Tankrathok, A., Iglesias-Fernandez, J., Williams, R.J., Hakki, Z., Robinson, R.C., Hrmova, M., Rovira, C., Williams, S.J., Ketudat Cairns, J.R.
Deposit date:2014-09-21
Release date:2015-09-16
Last modified:2015-09-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Single Glycosidase Harnesses Different Pyranoside Ring Transition State Conformations for Hydrolysis of Mannosides and Glucosides
ACS CATALYSIS, 5, 2015