4V44
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![BU of 4v44 by Molmil](/molmil-images/mine/4v44) | E. COLI (lacZ) BETA-GALACTOSIDASE IN COMPLEX WITH 2-F-LACTOSE | Descriptor: | 2-deoxy-2-fluoro-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, Beta-Galactosidase, MAGNESIUM ION, ... | Authors: | Juers, D.H, McCarter, J.D, Withers, S.G, Matthews, B.W. | Deposit date: | 2001-09-13 | Release date: | 2014-07-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A Structural View of the Action of Escherichia Coli (Lacz) Beta-Galactosidase Biochemistry, 40, 2001
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4V45
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![BU of 4v45 by Molmil](/molmil-images/mine/4v45) | E. COLI (lacZ) BETA-GALACTOSIDASE-TRAPPED 2-F-GALACTOSYL-ENZYME INTERMEDIATE | Descriptor: | 2-deoxy-2-fluoro-beta-D-galactopyranose, Beta-Galactosidase, MAGNESIUM ION, ... | Authors: | Juers, D.H, McCarter, J.D, Withers, S.G, Matthews, B.W. | Deposit date: | 2001-09-13 | Release date: | 2014-07-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A Structural View of the Action of Escherichia Coli (Lacz) Beta-Galactosidase Biochemistry, 40, 2001
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2HIS
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![BU of 2his by Molmil](/molmil-images/mine/2his) | CELLULOMONAS FIMI XYLANASE/CELLULASE DOUBLE MUTANT E127A/H205N WITH COVALENT CELLOBIOSE | Descriptor: | CELLULOMONAS FIMI FAMILY 10 BETA-1,4-GLYCANASE, beta-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Notenboom, V, Birsan, C, Nitz, M, Rose, D.R, Warren, R.A.J, Wither, S.G. | Deposit date: | 1998-02-23 | Release date: | 1998-10-14 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Insights into transition state stabilization of the beta-1,4-glycosidase Cex by covalent intermediate accumulation in active site mutants. Nat.Struct.Biol., 5, 1998
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1M01
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![BU of 1m01 by Molmil](/molmil-images/mine/1m01) | Wildtype Streptomyces plicatus beta-hexosaminidase in complex with product (GlcNAc) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-N-acetylhexosaminidase, CHLORIDE ION, ... | Authors: | J Williams, S, Mark, B.L, Vocadlo, D.J, James, M.N.G, Withers, S.G. | Deposit date: | 2002-06-11 | Release date: | 2003-01-21 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Aspartate 313 in the Streptomyces plicatus hexosaminidase plays a critical
role in substrate-assisted catalysis by orienting the 2-acetamido group
and stabilizing the transition state. J.Biol.Chem., 277, 2002
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7A3H
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![BU of 7a3h by Molmil](/molmil-images/mine/7a3h) | NATIVE ENDOGLUCANASE CEL5A CATALYTIC CORE DOMAIN AT 0.95 ANGSTROMS RESOLUTION | Descriptor: | ENDOGLUCANASE, ETHANOL, GLYCEROL | Authors: | Davies, G.J, Varrot, A, Dauter, M, Brzozowski, A.M, Schulein, M, Mackenzie, L, Withers, S.G. | Deposit date: | 1998-08-05 | Release date: | 1999-08-06 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Snapshots along an enzymatic reaction coordinate: analysis of a retaining beta-glycoside hydrolase. Biochemistry, 37, 1998
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7UZ2
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![BU of 7uz2 by Molmil](/molmil-images/mine/7uz2) | Structure of beta-glycosidase from Sulfolobus solfataricus in complex with C5a-fluoro-valienide. | Descriptor: | (1R,2S,3R,4R)-5-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol, Beta-galactosidase | Authors: | Danby, P.M, Jeong, A, Sim, L, Sweeney, R.P, Wardman, J.F, Geissner, A, Worrall, L.J, Strynadka, N.C.J, Withers, S.G. | Deposit date: | 2022-05-08 | Release date: | 2023-04-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Vinyl Halide-Modified Unsaturated Cyclitols are Mechanism-Based Glycosidase Inhibitors. Angew.Chem.Int.Ed.Engl., 62, 2023
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7UZ1
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![BU of 7uz1 by Molmil](/molmil-images/mine/7uz1) | Structure of beta-glycosidase from Sulfolobus solfataricus in complex with C5a-bromo-valienide. | Descriptor: | (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol, 1,2-ETHANEDIOL, Beta-galactosidase | Authors: | Danby, P.M, Jeong, A, Sim, L, Sweeney, R.P, Wardman, J.F, Karimi, R, Geissner, A, Worrall, L.J, Strynadka, N.C.J, Withers, S.G. | Deposit date: | 2022-05-08 | Release date: | 2023-04-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Vinyl Halide-Modified Unsaturated Cyclitols are Mechanism-Based Glycosidase Inhibitors. Angew.Chem.Int.Ed.Engl., 62, 2023
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1EXP
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![BU of 1exp by Molmil](/molmil-images/mine/1exp) | BETA-1,4-GLYCANASE CEX-CD | Descriptor: | BETA-1,4-D-GLYCANASE CEX-CD, beta-D-glucopyranose-(1-4)-2-deoxy-2-fluoro-alpha-D-glucopyranose | Authors: | White, A, Tull, D, Johns, K.L, Withers, S.G, Rose, D.R. | Deposit date: | 1996-01-11 | Release date: | 1997-01-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystallographic observation of a covalent catalytic intermediate in a beta-glycosidase. Nat.Struct.Biol., 3, 1996
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3IJ8
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![BU of 3ij8 by Molmil](/molmil-images/mine/3ij8) | Directed 'in situ' Elongation as a Strategy to Characterize the Covalent Glycosyl-Enzyme Catalytic Intermediate of Human Pancreatic a-Amylase | Descriptor: | (2R,3S,4R,5R,6R)-2,6-difluoro-2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, 5-fluoro-alpha-L-idopyranose, CALCIUM ION, ... | Authors: | Li, C, Zhang, R, Withers, S.G, Brayer, G.D. | Deposit date: | 2009-08-04 | Release date: | 2009-10-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Directed "in situ" inhibitor elongation as a strategy to structurally characterize the covalent glycosyl-enzyme intermediate of human pancreatic alpha-amylase Biochemistry, 48, 2009
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3IJ7
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![BU of 3ij7 by Molmil](/molmil-images/mine/3ij7) | Directed 'in situ' Elongation as a Strategy to Characterize the Covalent Glycosyl-Enzyme Catalytic Intermediate of Human Pancreatic a-Amylase | Descriptor: | 4-O-methyl-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranosyl fluoride, 4-O-methyl-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-2)-5-fluoro-alpha-L-idopyranose, CALCIUM ION, ... | Authors: | Li, C, Zhang, R, Withers, S.G, Brayer, G.D. | Deposit date: | 2009-08-03 | Release date: | 2009-10-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Directed "in situ" inhibitor elongation as a strategy to structurally characterize the covalent glycosyl-enzyme intermediate of human pancreatic alpha-amylase Biochemistry, 48, 2009
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3IJ9
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![BU of 3ij9 by Molmil](/molmil-images/mine/3ij9) | Directed 'in situ' Elongation as a Strategy to Characterize the Covalent Glycosyl-Enzyme Catalytic Intermediate of Human Pancreatic a-Amylase | Descriptor: | (2R,3S,4R,5R,6R)-2,6-difluoro-2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, CALCIUM ION, CHLORIDE ION, ... | Authors: | Li, C, Zhang, R, Withers, S.G, Brayer, G.D. | Deposit date: | 2009-08-04 | Release date: | 2009-10-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Directed "in situ" inhibitor elongation as a strategy to structurally characterize the covalent glycosyl-enzyme intermediate of human pancreatic alpha-amylase Biochemistry, 48, 2009
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6DFE
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![BU of 6dfe by Molmil](/molmil-images/mine/6dfe) | The structure of a ternary complex of E. coli WaaC | Descriptor: | 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid-(2-4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid-(2-6)-2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucopyranose-(1-6)-2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose, ADP-heptose--LPS heptosyltransferase, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R)-1-{(2S,3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}propan-2-yl hydrogen (R)-phosphate (non-preferred name) | Authors: | Worrall, L.J, Blaukopf, M, Withers, S.G, Strynadka, N.C.J. | Deposit date: | 2018-05-14 | Release date: | 2018-09-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Insights into Heptosyltransferase I Catalysis and Inhibition through the Structure of Its Ternary Complex. Structure, 26, 2018
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6N1B
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![BU of 6n1b by Molmil](/molmil-images/mine/6n1b) | Crystal structure of an N-acetylgalactosamine deacetylase from F. plautii in complex with blood group B trisaccharide | Descriptor: | CALCIUM ION, Carbohydrate-binding protein, GLYCEROL, ... | Authors: | Sim, L, Rahfeld, P, Withers, S.G. | Deposit date: | 2018-11-08 | Release date: | 2019-06-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | An enzymatic pathway in the human gut microbiome that converts A to universal O type blood. Nat Microbiol, 4, 2019
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6N1A
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![BU of 6n1a by Molmil](/molmil-images/mine/6n1a) | Crystal structure of an N-acetylgalactosamine deacetylase from F. plautii | Descriptor: | CALCIUM ION, Carbohydrate-binding protein, GLYCEROL, ... | Authors: | Sim, L, Rahfeld, P, Withers, S.G. | Deposit date: | 2018-11-08 | Release date: | 2019-06-12 | Last modified: | 2020-01-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | An enzymatic pathway in the human gut microbiome that converts A to universal O type blood. Nat Microbiol, 4, 2019
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5A3H
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![BU of 5a3h by Molmil](/molmil-images/mine/5a3h) | 2-DEOXY-2-FLURO-B-D-CELLOBIOSYL/ENZYME INTERMEDIATE COMPLEX OF THE ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHEARANS AT 1.8 ANGSTROMS RESOLUTION | Descriptor: | ENDOGLUCANASE, beta-D-glucopyranose-(1-4)-2-deoxy-2-fluoro-alpha-D-glucopyranose | Authors: | Davies, G.J, Varrot, A, Dauter, M, Brzozowski, A.M, Schulein, M, Mackenzie, L, Withers, S.G. | Deposit date: | 1998-07-23 | Release date: | 1999-07-24 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Snapshots along an enzymatic reaction coordinate: analysis of a retaining beta-glycoside hydrolase. Biochemistry, 37, 1998
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1HV0
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![BU of 1hv0 by Molmil](/molmil-images/mine/1hv0) | DISSECTING ELECTROSTATIC INTERACTIONS AND THE PH-DEPENDENT ACTIVITY OF A FAMILY 11 GLYCOSIDASE | Descriptor: | ENDO-1,4-BETA-XYLANASE | Authors: | Joshi, M.D, Sidhu, G, Nielsen, J.E, Brayer, G.D, Withers, S.G, McIntosh, L.P. | Deposit date: | 2001-01-05 | Release date: | 2001-09-14 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Dissecting the electrostatic interactions and pH-dependent activity of a family 11 glycosidase. Biochemistry, 40, 2001
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6Q1P
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![BU of 6q1p by Molmil](/molmil-images/mine/6q1p) | Glucocerebrosidase in complex with pharmacological chaperone norIMX8 | Descriptor: | (2S,3S,4S,5R)-2-{[(4-methylpentyl)sulfonyl]methyl}piperidine-3,4,5-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Vickers, C, Withers, S.G, Boraston, A.B. | Deposit date: | 2019-08-05 | Release date: | 2020-08-19 | Method: | X-RAY DIFFRACTION (2.796 Å) | Cite: | Pharmacological chaperones for GCase that switch conformation with pH enhance enzyme levels in Gaucher animal models. To Be Published
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6Q1N
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![BU of 6q1n by Molmil](/molmil-images/mine/6q1n) | Glucocerebrosidase in complex with pharmacological chaperone IMX8 | Descriptor: | (2R,3S,4S,5R)-2-[2-(methylsulfanyl)ethyl]piperidine-3,4,5-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Vickers, C, Withers, S.G, Boraston, A.B. | Deposit date: | 2019-08-05 | Release date: | 2020-08-19 | Method: | X-RAY DIFFRACTION (2.526 Å) | Cite: | Pharmacological chaperones for GCase that switch conformation with pH enhance enzyme levels in Gaucher animal models. To Be Published
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1BSI
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![BU of 1bsi by Molmil](/molmil-images/mine/1bsi) | HUMAN PANCREATIC ALPHA-AMYLASE FROM PICHIA PASTORIS, GLYCOSYLATED PROTEIN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-AMYLASE, CALCIUM ION, ... | Authors: | Rydberg, E.H, Sidhu, G, Vo, H.C, Hewitt, J, Cote, H.C.F, Wang, Y, Numao, S, Macgillivray, R.T.A, Overall, C.M, Brayer, G.D, Withers, S.G. | Deposit date: | 1998-08-28 | Release date: | 1999-05-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Cloning, mutagenesis, and structural analysis of human pancreatic alpha-amylase expressed in Pichia pastoris. Protein Sci., 8, 1999
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1C5H
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![BU of 1c5h by Molmil](/molmil-images/mine/1c5h) | HYDROGEN BONDING AND CATALYSIS: AN UNEXPECTED EXPLANATION FOR HOW A SINGLE AMINO ACID SUBSTITUTION CAN CHANGE THE PH OPTIMUM OF A GLYCOSIDASE | Descriptor: | ENDO-1,4-BETA-XYLANASE | Authors: | Joshi, M.D, Sidhu, G, Pot, I, Brayer, G.D, Withers, S.G, Mcintosh, L.P. | Deposit date: | 1999-11-24 | Release date: | 2000-05-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Hydrogen bonding and catalysis: a novel explanation for how a single amino acid substitution can change the pH optimum of a glycosidase. J.Mol.Biol., 299, 2000
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1C5I
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![BU of 1c5i by Molmil](/molmil-images/mine/1c5i) | HYDROGEN BONDING AND CATALYSIS: AN UNEXPECTED EXPLANATION FOR HOW A SINGLE AMINO ACID SUBSTITUTION CAN CHANGE THE PH OPTIMUM OF A GLYCOSIDASE | Descriptor: | ENDO-1,4-BETA-XYLANASE, beta-D-xylopyranose-(1-4)-1,5-anhydro-2-deoxy-2-fluoro-D-xylitol | Authors: | Joshi, M.D, Sidhu, G, Pot, I, Brayer, G.D, Withers, S.G, Mcintosh, L.P. | Deposit date: | 1999-11-24 | Release date: | 2000-05-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Hydrogen bonding and catalysis: a novel explanation for how a single amino acid substitution can change the pH optimum of a glycosidase. J.Mol.Biol., 299, 2000
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1CPU
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![BU of 1cpu by Molmil](/molmil-images/mine/1cpu) | SUBSITE MAPPING OF THE ACTIVE SITE OF HUMAN PANCREATIC ALPHA-AMYLASE USING SUBSTRATES, THE PHARMACOLOGICAL INHIBITOR ACARBOSE, AND AN ACTIVE SITE VARIANT | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-amino-4,6-dideoxy-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, 5-HYDROXYMETHYL-CHONDURITOL, ... | Authors: | Brayer, G.D, Sidhu, G, Maurus, R, Rydberg, E.H, Braun, C, Wang, Y, Nguyen, N.T, Overall, C.M, Withers, S.G. | Deposit date: | 1999-06-07 | Release date: | 1999-06-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Subsite mapping of the human pancreatic alpha-amylase active site through structural, kinetic, and mutagenesis techniques. Biochemistry, 39, 2000
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6A3H
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![BU of 6a3h by Molmil](/molmil-images/mine/6a3h) | 2-DEOXY-2-FLURO-B-D-CELLOTRIOSYL/ENZYME INTERMEDIATE COMPLEX OF THE ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHEARANS AT 1.6 ANGSTROM RESOLUTION | Descriptor: | ENDOGLUCANASE, GLYCEROL, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-2-deoxy-2-fluoro-alpha-D-glucopyranose | Authors: | Davies, G.J, Varrot, A, Dauter, M, Brzozowski, A.M, Schulein, M, Mackenzie, L, Withers, S.G. | Deposit date: | 1998-07-22 | Release date: | 1999-07-24 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Snapshots along an enzymatic reaction coordinate: analysis of a retaining beta-glycoside hydrolase. Biochemistry, 37, 1998
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1XCX
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![BU of 1xcx by Molmil](/molmil-images/mine/1xcx) | Acarbose Rearrangement Mechanism Implied by the Kinetic and Structural Analysis of Human Pancreatic alpha-Amylase in Complex with Analogues and Their Elongated Counterparts | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-6)-beta-D-glucopyranose, Alpha-amylase, ... | Authors: | Li, C, Begum, A, Numao, S, Park, K.H, Withers, S.G, Brayer, G.D. | Deposit date: | 2004-09-03 | Release date: | 2004-12-07 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Acarbose Rearrangement Mechanism Implied by the Kinetic and Structural Analysis of Human Pancreatic alpha-Amylase in Complex with Analogues and Their Elongated Counterparts Biochemistry, 44, 2005
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1XCW
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![BU of 1xcw by Molmil](/molmil-images/mine/1xcw) | Acarbose Rearrangement Mechanism Implied by the Kinetic and Structural Analysis of Human Pancreatic alpha-Amylase in Complex with Analogues and Their Elongated Counterparts | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Alpha-amylase, ... | Authors: | Li, C, Begum, A, Numao, S, Park, K.H, Withers, S.G, Brayer, G.D. | Deposit date: | 2004-09-03 | Release date: | 2004-12-07 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Acarbose Rearrangement Mechanism Implied by the Kinetic and Structural Analysis of Human Pancreatic alpha-Amylase in Complex with Analogues and Their Elongated Counterparts Biochemistry, 44, 2005
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