8B0C
 
 | | Crystal structure of human heparanase in complex with covalent inhibitor VB158 | | Descriptor: | (1~{S},2~{R},3~{R},4~{S},6~{S})-3,4,6-tris(oxidanyl)-2-[2-[2,2,2-tris(fluoranyl)ethanoylamino]ethoxy]cyclohexane-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Heparanase 50 kDa subunit, ... | | Authors: | Armstrong, Z, Davies, G. | | Deposit date: | 2022-09-07 | | Release date: | 2022-12-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 4-O-Substituted Glucuronic Cyclophellitols are Selective Mechanism-Based Heparanase Inhibitors.
Chemmedchem, 18, 2023
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8B0E
 | | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with covalent inhibitor VB158 | | Descriptor: | (1~{S},2~{R},3~{R},4~{S},6~{S})-3,4,6-tris(oxidanyl)-2-[2-[2,2,2-tris(fluoranyl)ethanoylamino]ethoxy]cyclohexane-1-carboxylic acid, beta-glucuronidase from Acidobacterium capsulatum | | Authors: | Armstrong, Z, Davies, G.J. | | Deposit date: | 2022-09-07 | | Release date: | 2022-12-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | 4-O-Substituted Glucuronic Cyclophellitols are Selective Mechanism-Based Heparanase Inhibitors.
Chemmedchem, 18, 2023
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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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6YD1
 | | SaFtsZ-DFMBA | | Descriptor: | 2,6-difluoro-3-methoxybenzamide, Cell division protein FtsZ, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Fernandez-Tornero, C, Ruiz, F.M, Andreu, J.M. | | Deposit date: | 2020-03-20 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Targeting the FtsZ Allosteric Binding Site with a Novel Fluorescence Polarization Screen, Cytological and Structural Approaches for Antibacterial Discovery.
J.Med.Chem., 64, 2021
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6YD6
 | | SaFtsZ-UCM152 (comp.20) | | Descriptor: | 1,2-ETHANEDIOL, 1-methylpyrrolidin-2-one, 2,6-bis(fluoranyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]benzamide, ... | | Authors: | Fernandez-Tornero, C, Ruiz, F.M, Andreu, J.M. | | Deposit date: | 2020-03-20 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Targeting the FtsZ Allosteric Binding Site with a Novel Fluorescence Polarization Screen, Cytological and Structural Approaches for Antibacterial Discovery.
J.Med.Chem., 64, 2021
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6YD5
 | | SaFtsZ-UCM151 (comp. 18) | | Descriptor: | 1,2-ETHANEDIOL, 1-methylpyrrolidin-2-one, 3-[(3-chlorophenyl)methoxy]-2,6-bis(fluoranyl)benzamide, ... | | Authors: | Fernandez-Tornero, C, Ruiz, F.M, Andreu, J.M. | | Deposit date: | 2020-03-20 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Targeting the FtsZ Allosteric Binding Site with a Novel Fluorescence Polarization Screen, Cytological and Structural Approaches for Antibacterial Discovery.
J.Med.Chem., 64, 2021
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5N6T
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5N6S
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5OSS
 | | Beta-glucosidase from Thermotoga maritima in complex with Gluco-1H-imidazole | | Descriptor: | (4~{S},5~{S},6~{R},7~{R})-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1~{H}-benzimidazole-4,5,6-triol, 1,2-ETHANEDIOL, Beta-glucosidase A, ... | | Authors: | Offen, W.A, Schroeder, S.P, Davies, G.J, Overkleeft, H.S. | | Deposit date: | 2017-08-18 | | Release date: | 2018-04-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Gluco-1 H-imidazole: A New Class of Azole-Type beta-Glucosidase Inhibitor.
J. Am. Chem. Soc., 140, 2018
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5OST
 | | Beta-glucosidase from Thermoanaerobacterium xylolyticum GH116 in complex with Gluco-1H-imidazole | | Descriptor: | (4~{S},5~{S},6~{R},7~{R})-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1~{H}-benzimidazole-4,5,6-triol, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Davies, G.J, Offen, W.A. | | Deposit date: | 2017-08-18 | | Release date: | 2018-04-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Gluco-1 H-imidazole: A New Class of Azole-Type beta-Glucosidase Inhibitor.
J. Am. Chem. Soc., 140, 2018
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6YV3
 | | Structure of recombinant human beta-glucocerebrosidase in complex with galacto-configured cyclophellitol aziridine inhibitor | | Descriptor: | (1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Rowland, R.J, Davies, G.J. | | Deposit date: | 2020-04-27 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, Synthesis and Structural Analysis of Glucocerebrosidase Imaging Agents.
Chemistry, 27, 2021
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6YTR
 | | Structure of recombinant human beta-glucocerebrosidase in complex with cyclophellitol aziridine inhibitor | | Descriptor: | (1~{R},2~{S},3~{S},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Rowland, R.J, Davies, G.J. | | Deposit date: | 2020-04-24 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, Synthesis and Structural Analysis of Glucocerebrosidase Imaging Agents.
Chemistry, 27, 2021
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6YUT
 | | Structure of recombinant human beta-glucocerebrosidase in complex with N-acyl functionalised cyclophellitol aziridine | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Rowland, R.J, Davies, G.J. | | Deposit date: | 2020-04-27 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Design, Synthesis and Structural Analysis of Glucocerebrosidase Imaging Agents.
Chemistry, 27, 2021
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6YTP
 | | Structure of recombinant human beta-glucocerebrosidase in complex with azide tagged cyclophellitol epoxide inhibitor | | Descriptor: | (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[($l^{5}-azanylidyne-$l^{5}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Rowland, R.J, Davies, G.J. | | Deposit date: | 2020-04-24 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, Synthesis and Structural Analysis of Glucocerebrosidase Imaging Agents.
Chemistry, 27, 2021
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6Z39
 | | Structure of recombinant human beta-glucocerebrosidase in complex with BODIPY functionalised epoxide activity based probe | | Descriptor: | (1~{S},2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[4-[4-[(12~{R})-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9-trien-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]-7-oxabicyclo[4.1.0]heptane-2,3,4-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Rowland, R.J, Davies, G.J. | | Deposit date: | 2020-05-19 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, Synthesis and Structural Analysis of Glucocerebrosidase Imaging Agents.
Chemistry, 27, 2021
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6Z3I
 | | Structure of recombinant beta-glucocerebrosidase in complex with bifunctional cyclophellitol aziridine activity based probe | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | | Authors: | Rowland, R.J, Davies, G.J. | | Deposit date: | 2020-05-20 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, Synthesis and Structural Analysis of Glucocerebrosidase Imaging Agents.
Chemistry, 27, 2021
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6ZPV
 | | Structure of Unliganded MgGH51 a-L-Arabinofuranosidase Crystal Type 3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, GLYCEROL, ... | | Authors: | McGregor, N.G.S, Davies, G.J. | | Deposit date: | 2020-07-09 | | Release date: | 2020-11-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure of a GH51 alpha-L-arabinofuranosidase from Meripilus giganteus: conserved substrate recognition from bacteria to fungi.
Acta Crystallogr D Struct Biol, 76, 2020
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6ZQ0
 | | Structure of a-l-AraAZI-Bound MgGH51 a-L-Arabinofuranosidase Crystal Type 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, MgGH51, ... | | Authors: | McGregor, N.G.S, Davies, G.J. | | Deposit date: | 2020-07-09 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structure of a GH51 alpha-L-arabinofuranosidase from Meripilus giganteus: conserved substrate recognition from bacteria to fungi.
Acta Crystallogr D Struct Biol, 76, 2020
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6ZPW
 | | Structure of Unliganded MgGH51 a-L-Arabinofuranosidase Crystal Type 2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, CHLORIDE ION, ... | | Authors: | McGregor, N.G.S, Davies, G.J. | | Deposit date: | 2020-07-09 | | Release date: | 2020-11-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.329 Å) | | Cite: | Structure of a GH51 alpha-L-arabinofuranosidase from Meripilus giganteus: conserved substrate recognition from bacteria to fungi.
Acta Crystallogr D Struct Biol, 76, 2020
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6ZPZ
 | | Structure of a-l-AraCS-Bound MgGH51 a-L-Arabinofuranosidase Crystal Type 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, MgGH51, ... | | Authors: | McGregor, N.G.S, Davies, G.J. | | Deposit date: | 2020-07-09 | | Release date: | 2020-11-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structure of a GH51 alpha-L-arabinofuranosidase from Meripilus giganteus: conserved substrate recognition from bacteria to fungi.
Acta Crystallogr D Struct Biol, 76, 2020
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6ZQ1
 | | Structure of AraDNJ-Bound MgGH51 a-L-Arabinofuranosidase Crystal Type 1 | | Descriptor: | 1,4-DIDEOXY-1,4-IMINO-L-ARABINITOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | McGregor, N.G.S, Davies, G.J. | | Deposit date: | 2020-07-09 | | Release date: | 2020-11-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of a GH51 alpha-L-arabinofuranosidase from Meripilus giganteus: conserved substrate recognition from bacteria to fungi.
Acta Crystallogr D Struct Biol, 76, 2020
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6ZPS
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6ZPX
 | | Structure of Unliganded MgGH51 a-L-Arabinofuranosidase Crystal Type 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, MgGH51, ... | | Authors: | McGregor, N.G.S, Davies, G.J. | | Deposit date: | 2020-07-09 | | Release date: | 2020-11-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure of a GH51 alpha-L-arabinofuranosidase from Meripilus giganteus: conserved substrate recognition from bacteria to fungi.
Acta Crystallogr D Struct Biol, 76, 2020
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6ZPY
 | | Structure of Arabinose-Bound MgGH51 a-L-Arabinofuranosidase Crystal Type 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, MgGH51, ... | | Authors: | McGregor, N.G.S, Davies, G.J. | | Deposit date: | 2020-07-09 | | Release date: | 2020-11-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Structure of a GH51 alpha-L-arabinofuranosidase from Meripilus giganteus: conserved substrate recognition from bacteria to fungi.
Acta Crystallogr D Struct Biol, 76, 2020
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