7OP7
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![BU of 7op7 by Molmil](/molmil-images/mine/7op7) | Bacteroides thetaiotaomicron mannosidase GH2 with beta-manno-configured N-alkyl cyclophellitol aziridine | Descriptor: | (1R,2S,3R,4S,5R,6R)-5-(8-azidooctylamino)-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, 1,2-ETHANEDIOL, BROMIDE ION, ... | Authors: | McGregor, N.G.S, Beenakker, T.J.M, Kuo, C, Wong, C, Offen, W.A, Armstrong, Z, Codee, J.D.C, Aerts, J.M.F.G, Florea, B.I, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2021-05-29 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Synthesis of broad-specificity activity-based probes for exo -beta-mannosidases. Org.Biomol.Chem., 20, 2022
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7OMS
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![BU of 7oms by Molmil](/molmil-images/mine/7oms) | Bs164 in complex with mannocyclophellitol aziridine | Descriptor: | (1~{R},2~{R},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | McGregor, N, Beenakker, T, Kuo, C.L, Wong, C.S, Offren, W.A, Armstrong, Z, Codee, J.D.C, Aerts, J.M.F.G, Florea, B.I, Overkleeft, H, Davies, G.J. | Deposit date: | 2021-05-24 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Synthesis of broad-specificity activity-based probes for exo -beta-mannosidases. Org.Biomol.Chem., 20, 2022
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2WAB
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![BU of 2wab by Molmil](/molmil-images/mine/2wab) | Structure of an active site mutant of a family two carbohydrate esterase from Clostridium thermocellum in complex with celluohexase | Descriptor: | ENDOGLUCANASE E, GLYCEROL, IODIDE ION, ... | Authors: | Montainer, C, Money, V.A, Pires, V.M.R, Flint, J.E, Pinheiro, B.A, Goyal, A, Prates, J.A.M, Izumi, A, Stalbrand, H, Kolenova, K, Topakas, E, Dodson, E.J, Bolam, D.N, Davies, G.J, Fontes, C.M.G.A, Gilbert, H.J. | Deposit date: | 2009-02-04 | Release date: | 2009-03-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Active Site of a Carbohydrate Esterase Displays Divergent Catalytic and Noncatalytic Binding Functions. Plos Biol., 7, 2009
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8BAC
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![BU of 8bac by Molmil](/molmil-images/mine/8bac) | Crystal structure of human heparanase in complex with competitive inhibitor GD05 | Descriptor: | (3S,4R,5R)-4,5-dihydroxypiperidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Armstrong, Z, Davies, G.J. | Deposit date: | 2022-10-11 | Release date: | 2023-03-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Synthesis of Uronic Acid 1-Azasugars as Putative Inhibitors of alpha-Iduronidase, beta-Glucuronidase and Heparanase. Chembiochem, 24, 2023
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7OLF
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![BU of 7olf by Molmil](/molmil-images/mine/7olf) | |
8QYG
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![BU of 8qyg by Molmil](/molmil-images/mine/8qyg) | Crystal structure of Nitroreductase from Bacillus tequilensis | Descriptor: | CHLORIDE ION, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... | Authors: | Rozeboom, H.J, Russo, S, Fraaije, M.W, Poelarends, G.J. | Deposit date: | 2023-10-26 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Crystal structure of Nitroreductase from Bacillus tequilensis To Be Published
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7OP6
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![BU of 7op6 by Molmil](/molmil-images/mine/7op6) | Bacteroides thetaiotaomicron mannosidase GH2 with beta-manno-configured cyclophellitol aziridine | Descriptor: | (1~{R},2~{R},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol, 1,2-ETHANEDIOL, BROMIDE ION, ... | Authors: | McGregor, N.G.S, Beenakker, T.J.M, Kuo, C, Wong, C, Offen, W.A, Armstrong, Z, Codee, J.D.C, Aerts, J.M.F.G, Florea, B.I, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2021-05-29 | Release date: | 2022-05-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Synthesis of broad-specificity activity-based probes for exo -beta-mannosidases. Org.Biomol.Chem., 20, 2022
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3BI9
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![BU of 3bi9 by Molmil](/molmil-images/mine/3bi9) | Tim-4 | Descriptor: | ACETATE ION, T-cell immunoglobulin and mucin domain-containing protein 4 | Authors: | Santiago, C, Ballesteros, A, Kaplan, G.G, Freeman, G.J, Casasnovas, J.M. | Deposit date: | 2007-11-30 | Release date: | 2008-01-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structures of T Cell Immunoglobulin Mucin Protein 4 Show a Metal-Ion-Dependent Ligand Binding Site where Phosphatidylserine Binds. Immunity, 27, 2007
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3BIB
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![BU of 3bib by Molmil](/molmil-images/mine/3bib) | Tim-4 in complex with phosphatidylserine | Descriptor: | 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE, SODIUM ION, T-cell immunoglobulin and mucin domain-containing protein 4 | Authors: | Santiago, C, Ballesteros, A, Kaplan, G.G, Freeman, G.J, Casasnovas, J.M. | Deposit date: | 2007-11-30 | Release date: | 2008-01-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structures of T Cell Immunoglobulin Mucin Protein 4 Show a Metal-Ion-Dependent Ligand Binding Site where Phosphatidylserine Binds. Immunity, 27, 2007
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2XII
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![BU of 2xii by Molmil](/molmil-images/mine/2xii) | CRYSTAL STRUCTURE OF AN ALPHA-L-FUCOSIDASE GH29 FROM BACTEROIDES THETAIOTAOMICRON IN COMPLEX WITH AN EXTENDED 9-FLUORENONE IMINOSUGAR INHIBITOR | Descriptor: | 9-oxo-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-yl]methyl]fluorene-1-carboxamide, ALPHA-L-FUCOSIDASE, GLYCEROL, ... | Authors: | Lammerts van Bueren, A, Popat, S.D, Lin, C.H, Davies, G.J. | Deposit date: | 2010-06-30 | Release date: | 2010-07-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and Thermodynamic Analyses of Alpha-L-Fucosidase Inhibitors. Chembiochem, 11, 2010
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2XM2
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![BU of 2xm2 by Molmil](/molmil-images/mine/2xm2) | BtGH84 in complex with LOGNAc | Descriptor: | GLYCEROL, N-acetylglucosaminono-1,5-lactone (Z)-oxime, O-GLCNACASE BT_4395 | Authors: | He, Y, Davies, G.J. | Deposit date: | 2010-07-22 | Release date: | 2011-08-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Inhibition of a Bacterial O-Glcnacase Homologue by Lactone and Lactam Derivatives: Structural, Kinetic and Thermodynamic Analyses. Amino Acids, 40, 2011
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2XHJ
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![BU of 2xhj by Molmil](/molmil-images/mine/2xhj) | Circular permutation provides an evolutionary link between two families of calcium-dependent carbohydrate binding modules. SeMet form of vCBM60. | Descriptor: | CALCIUM ION, CALCIUM-DEPENDENT CARBOHYDRATE BINDING MODULE | Authors: | Montanier, C, Flint, J.E, Bolam, D.N, Xie, H, Liu, Z, Rogowski, A, Weiner, D, Ratnaparkhe, S, Nurizzo, D, Roberts, S.M, Turkenburg, J.P, Davies, G.J, Gilbert, H.J. | Deposit date: | 2010-06-16 | Release date: | 2010-07-21 | Last modified: | 2019-05-08 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Circular Permutation Provides an Evolutionary Link between Two Families of Calcium-Dependent Carbohydrate Binding Modules J.Biol.Chem., 285, 2010
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2XHH
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![BU of 2xhh by Molmil](/molmil-images/mine/2xhh) | Circular permutation provides an evolutionary link between two families of calcium-dependent carbohydrate binding modules | Descriptor: | (2S)-2-hydroxybutanedioic acid, CALCIUM ION, CARBOHYDRATE BINDING MODULE | Authors: | Montanier, C, Flint, J.E, Bolam, D.N, Xie, H, Liu, Z, Rogowski, A, Weiner, D, Ratnaparkhe, S, Nurizzo, D, Roberts, S.M, Turkenburg, J.P, Davies, G.J, Gilbert, H.J. | Deposit date: | 2010-06-16 | Release date: | 2010-07-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Circular Permutation Provides an Evolutionary Link between Two Families of Calcium-Dependent Carbohydrate Binding Modules J.Biol.Chem., 285, 2010
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7OSN
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![BU of 7osn by Molmil](/molmil-images/mine/7osn) | IRED361 from Micromonospora sp. in complex with NADP+ | Descriptor: | 6-phosphogluconate dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Gilio, A.K, Harawa, V, Turner, N, Grogan, G.J. | Deposit date: | 2021-06-09 | Release date: | 2022-06-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Synthesis of Stereoenriched Piperidines via Chemo-Enzymatic Dearomatization of Activated Pyridines. J.Am.Chem.Soc., 144, 2022
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8BK1
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![BU of 8bk1 by Molmil](/molmil-images/mine/8bk1) | Mutant Imine Reductase IR007-143 from Amycolatopsis azurea, E120A, M197W, M206S, A213P, D238G, I240L | Descriptor: | Mutant Imine Reductase IR007-143 from Amycolatopsis azurea, E120A, M197W, ... | Authors: | Gilio, A.K, Grogan, G.J. | Deposit date: | 2022-11-08 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Engineering of a Reductive Aminase to Enable the Synthesis of a Key Intermediate to a CDK 2/4/6 Inhibitor Acs Catalysis, 13, 2023
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2XRL
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![BU of 2xrl by Molmil](/molmil-images/mine/2xrl) | Tet-repressor class D T103A with doxycycline | Descriptor: | (4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Palm, G.J, Waack, P, Hinrichs, W. | Deposit date: | 2010-09-16 | Release date: | 2011-10-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Thermodynamics, cooperativity and stability of the tetracycline repressor (TetR) upon tetracycline binding. Biochim Biophys Acta Proteins Proteom, 1868, 2020
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2XFD
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![BU of 2xfd by Molmil](/molmil-images/mine/2xfd) | vCBM60 in complex with cellobiose | Descriptor: | CALCIUM ION, CARBOHYDRATE BINDING MODULE, GLYCEROL, ... | Authors: | Montanier, C, Flint, J.E, Bolam, D.N, Xie, H, Liu, Z, Rogowski, A, Weiner, D.P, Nurizzo, D, Roberts, S.M, Turkenburg, J.P, Davies, G.J, Gilbert, H.J. | Deposit date: | 2010-05-21 | Release date: | 2010-06-16 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Circular Permutation Provides an Evolutionary Link between Two Families of Calcium-Dependent Carbohydrate Binding Modules. J.Biol.Chem., 285, 2010
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2XSC
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![BU of 2xsc by Molmil](/molmil-images/mine/2xsc) | Crystal structure of the cell-binding B oligomer of verotoxin-1 from E. coli | Descriptor: | SHIGA-LIKE TOXIN 1 SUBUNIT B, ZINC ION | Authors: | Stein, P.E, Boodhoo, A, Tyrrell, G.J, Brunton, J.L, Oeffner, R.D, Bunkoczi, G, Read, R.J. | Deposit date: | 2010-09-27 | Release date: | 2010-10-13 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.052 Å) | Cite: | Crystal Structure of the Cell-Binding B Oligomer of Verotoxin-1 from E. Coli. Nature, 355, 1992
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2Y4L
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![BU of 2y4l by Molmil](/molmil-images/mine/2y4l) | MANNOSYLGLYCERATE SYNTHASE IN COMPLEX WITH Manganese and GDP | Descriptor: | 1,2-ETHANEDIOL, GUANOSINE-5'-DIPHOSPHATE, MALONATE ION, ... | Authors: | Nielsen, M.M, Suits, M.D.L, Yang, M, Barry, C.S, Martinez-Fleites, C, Tailford, L.E, Flint, J.E, Davis, B.G, Davies, G.J, Gilbert, H.J. | Deposit date: | 2011-01-07 | Release date: | 2011-02-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Substrate and Metal Ion Promiscuity in Mannosylglycerate Synthase. J.Biol.Chem., 286, 2011
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8RVK
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![BU of 8rvk by Molmil](/molmil-images/mine/8rvk) | Maltodextrin phosphorylase (MalP) in complex with a alpha-1,2-cyclophellitol analogue | Descriptor: | (3~{a}~{R},4~{R},5~{R},6~{R},7~{a}~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-1,3-benzoxazol-2-one, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Bennett, M, Ofman, T.P, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2024-02-01 | Release date: | 2024-05-15 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Conformational and Electronic Variations in 1,2- and 1,5a-Cyclophellitols and their Impact on Retaining alpha-Glucosidase Inhibition. Chemistry, 30, 2024
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8B5M
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![BU of 8b5m by Molmil](/molmil-images/mine/8b5m) | Crystal structure of GH47 alpha-1,2-mannosidase from Caulobacter K31 strain in complex with cyclosulfamidate inhibitor | Descriptor: | (3aR,4S,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzo[d][1,2,3]oxathiazole-4,5,6-triol, CALCIUM ION, Mannosyl-oligosaccharide 1,2-alpha-mannosidase, ... | Authors: | Males, A, Davies, G.J. | Deposit date: | 2022-09-23 | Release date: | 2023-10-04 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | GH47 and Cyclosulfamidate To Be Published
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2VO5
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![BU of 2vo5 by Molmil](/molmil-images/mine/2vo5) | Structural and biochemical evidence for a boat-like transition state in beta-mannosidases | Descriptor: | (1R,4R,5R,7R,8R)-2-Benzyl-5-hydroxymethyl-2-aza-bicyclo[2.2.2]octane-4,7,8-triol, 1,2-ETHANEDIOL, BETA-MANNOSIDASE, ... | Authors: | Tailford, L.E, Offen, W.A, Smith, N.L, Dumon, C, Moreland, C, Gratien, J, Heck, M.P, Stick, R.V, Bleriot, Y, Vasella, A, Gilbert, H.J, Davies, G.J. | Deposit date: | 2008-02-08 | Release date: | 2008-04-01 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and Biochemical Evidence for a Boat-Like Transition State in Beta-Mannosidases. Nat.Chem.Biol., 4, 2008
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8B7P
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![BU of 8b7p by Molmil](/molmil-images/mine/8b7p) | Crystal structure of an AA9 LPMO from Aspergillus nidulans, AnLPMOC | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, Endo-beta-1,4-glucanase D | Authors: | Males, A, Rafael Fanchini Terrasan, C, Davies, G.J, Walton, P.H. | Deposit date: | 2022-09-30 | Release date: | 2023-10-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Characterisation of lytic polysaccharide monooxygenases from Aspergillus nidulans To Be Published
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2W3U
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![BU of 2w3u by Molmil](/molmil-images/mine/2w3u) | formate complex of the Ni-Form of E.coli deformylase | Descriptor: | FORMIC ACID, NICKEL (II) ION, PEPTIDE DEFORMYLASE | Authors: | Ngo, Y.H.T, Palm, G.J, Hinrichs, W. | Deposit date: | 2008-11-14 | Release date: | 2009-12-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure of the Ni(II) Complex of Escherichia Coli Peptide Deformylase and Suggestions on Deformylase Activities Depending on Different Metal(II) Centres. J.Biol.Inorg.Chem., 15, 2010
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2VRJ
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![BU of 2vrj by Molmil](/molmil-images/mine/2vrj) | Beta-glucosidase from Thermotoga maritima in complex with N-octyl-5- deoxy-6-oxa-N-(thio)carbamoylcalystegine | Descriptor: | (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide, ACETATE ION, BETA-GLUCOSIDASE A, ... | Authors: | Aguilar, M, Gloster, T.M, Garcia-Moreno, M.I, Ortiz Mellet, C, Davies, G.J, Llebaria, A, Casas, J, Egido-Gabas, M, Garcia Fernandez, J.M. | Deposit date: | 2008-04-09 | Release date: | 2008-10-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular Basis for Beta-Glucosidase Inhibition by Ring-Modified Calystegine Analogues. Chembiochem, 9, 2008
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