8RW3
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![BU of 8rw3 by Molmil](/molmil-images/mine/8rw3) | Crystal Structure of Agd31B, alpha-transglucosylase, complexed with a non-covalent 1,2- Cyclophellitol aziridine | Descriptor: | (1~{S},2~{R},3~{R},4~{R},6~{S})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol, 1,2-ETHANEDIOL, OXALATE ION, ... | Authors: | Moran, E, Davies, G, Ofamn, T, Heming, J, Nin-Hill, A, Kullmer, F, Steneker, R, Klein, A, Bennett, M, Ruijgrok, G, Kok, K, Aerts, J, Van der Marel, G, Rovira, C, Artola, M, Codee, J, Overkleeft, H. | Deposit date: | 2024-02-02 | Release date: | 2024-05-15 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.9 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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4QLU
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![BU of 4qlu by Molmil](/molmil-images/mine/4qlu) | yCP in complex with tripeptidic epoxyketone inhibitor 9 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide, ... | Authors: | de Bruin, G, Huber, E, Xin, B, van Rooden, E, Al-Ayed, K, Kim, K, Kisselev, A, Driessen, C, van der Marel, G, Groll, M, Overkleeft, H. | Deposit date: | 2014-06-13 | Release date: | 2014-07-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based design of beta 1i or beta 5i specific inhibitors of human immunoproteasomes J.Med.Chem., 57, 2014
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4QLT
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![BU of 4qlt by Molmil](/molmil-images/mine/4qlt) | yCP in complex with tripeptidic epoxyketone inhibitor 2 (PR924) | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide, ... | Authors: | de Bruin, G, Huber, E, Xin, B, van Rooden, E, Al-Ayed, K, Kim, K, Kisselev, A, Driessen, C, van der Marel, G, Groll, M, Overkleeft, H. | Deposit date: | 2014-06-13 | Release date: | 2014-07-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based design of beta 1i or beta 5i specific inhibitors of human immunoproteasomes J.Med.Chem., 57, 2014
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4QLQ
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![BU of 4qlq by Molmil](/molmil-images/mine/4qlq) | yCP in complex with tripeptidic epoxyketone inhibitor 8 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, N-(morpholin-4-ylacetyl)-L-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide, ... | Authors: | De Bruin, G, Huber, E, Xin, B, Van Rooden, E, Al-Ayed, K, Kim, K, Kisselev, A, Driessen, C, Van der Marel, G, Groll, M, Overkleeft, H. | Deposit date: | 2014-06-13 | Release date: | 2014-07-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based design of beta 1i or beta 5i specific inhibitors of human immunoproteasomes J.Med.Chem., 57, 2014
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4QLV
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![BU of 4qlv by Molmil](/molmil-images/mine/4qlv) | yCP in complex with tripeptidic epoxyketone inhibitor 17 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-O-methyl-L-tyrosinamide, ... | Authors: | de Bruin, G, Huber, E, Xin, B, van Rooden, E, Al-Ayed, K, Kim, K, Kisselev, A, Driessen, C, van der Marel, G, Groll, M, Overkleeft, H. | Deposit date: | 2014-06-13 | Release date: | 2014-07-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure-based design of beta 1i or beta 5i specific inhibitors of human immunoproteasomes J.Med.Chem., 57, 2014
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4QLS
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![BU of 4qls by Molmil](/molmil-images/mine/4qls) | yCP in complex with tripeptidic epoxyketone inhibitor 11 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide, ... | Authors: | De Bruin, G, Huber, E, Xin, B, Van Rooden, E, Al-Ayed, K, Kim, K, Kisselev, A, Driessen, C, Van der Marel, G, Groll, M, Overkleeft, H. | Deposit date: | 2014-06-13 | Release date: | 2014-07-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based design of beta 1i or beta 5i specific inhibitors of human immunoproteasomes J.Med.Chem., 57, 2014
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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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7P2Z
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![BU of 7p2z by Molmil](/molmil-images/mine/7p2z) | Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in complex with cyclosulfamidate 4 | Descriptor: | (3~{a}~{R},4~{S},5~{S},6~{S},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-benzo[d][1,2,3]oxathiazole-4,5,6-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Roig-Zamboni, V, Kok, K, Overkleeft, H, Artola, M, Sulzenbacher, G. | Deposit date: | 2021-07-06 | Release date: | 2022-07-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | 1,6- epi-Cyclophellitol Cyclosulfamidate Is a Bona Fide Lysosomal alpha-Glucosidase Stabilizer for the Treatment of Pompe Disease. J.Am.Chem.Soc., 144, 2022
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7P32
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![BU of 7p32 by Molmil](/molmil-images/mine/7p32) | Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in complex with cyclosulfamidate 6 | 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: | Roig-Zamboni, V, Kok, K, Overkleeft, H, Artola, M, Sulzenbacher, G. | Deposit date: | 2021-07-06 | Release date: | 2022-07-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | 1,6- epi-Cyclophellitol Cyclosulfamidate Is a Bona Fide Lysosomal alpha-Glucosidase Stabilizer for the Treatment of Pompe Disease. J.Am.Chem.Soc., 144, 2022
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7KGY
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![BU of 7kgy by Molmil](/molmil-images/mine/7kgy) | Beta-glucuronidase from Faecalibacterium prausnitzii bound to the inhibitor UNC10201652-glucuronide | Descriptor: | 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3 -c]isoquinoline, Beta-glucuronidase, GLYCEROL | Authors: | Simpson, J.B, Redinbo, M.R. | Deposit date: | 2020-10-19 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Microbial enzymes induce colitis by reactivating triclosan in the mouse gastrointestinal tract. Nat Commun, 13, 2022
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7KGZ
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![BU of 7kgz by Molmil](/molmil-images/mine/7kgz) | |
8GET
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![BU of 8get by Molmil](/molmil-images/mine/8get) | R. hominis 2 beta-glucuronidase bound to norquetiapine-glucuronide | Descriptor: | 11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... | Authors: | Simpson, J.B, Redinbo, M.R. | Deposit date: | 2023-03-07 | Release date: | 2024-03-20 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Gut microbial beta-glucuronidases influence endobiotic homeostasis and are modulated by diverse therapeutics. Cell Host Microbe, 32, 2024
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8GEO
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![BU of 8geo by Molmil](/molmil-images/mine/8geo) | E. eligens beta-glucuronidase bound to 3-OH-desloratidine-glucuronide | Descriptor: | 8-chloro-11-(1-beta-D-glucopyranuronosylpiperidin-4-ylidene)-3-hydroxy-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine, Beta-glucuronidase, GLYCEROL | Authors: | Simpson, J.B, Redinbo, M.R. | Deposit date: | 2023-03-07 | Release date: | 2024-03-20 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Gut microbial beta-glucuronidases influence endobiotic homeostasis and are modulated by diverse therapeutics. Cell Host Microbe, 32, 2024
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8GER
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![BU of 8ger by Molmil](/molmil-images/mine/8ger) | E. eligens beta-glucuronidase bound to norquetiapine-glucuronide | Descriptor: | 11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine, Beta-glucuronidase | Authors: | Simpson, J.B, Lietzan, A.D, Redinbo, M.R. | Deposit date: | 2023-03-07 | Release date: | 2024-03-20 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Gut microbial beta-glucuronidases influence endobiotic homeostasis and are modulated by diverse therapeutics. Cell Host Microbe, 32, 2024
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5OST
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![BU of 5ost by Molmil](/molmil-images/mine/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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6YQ7
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![BU of 6yq7 by Molmil](/molmil-images/mine/6yq7) | Taka-amylase | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-amylase, ... | Authors: | Armstrong, Z, Chen, Y, Artola, M, Overkleeft, H, Davies, G. | Deposit date: | 2020-04-16 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples. J.Am.Chem.Soc., 143, 2021
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6YQ9
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![BU of 6yq9 by Molmil](/molmil-images/mine/6yq9) | Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol epoxide inhibitor | Descriptor: | (1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Armstrong, Z, Chen, Y, Artola, M, Overkleeft, H, Davies, G. | Deposit date: | 2020-04-16 | Release date: | 2021-02-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples. J.Am.Chem.Soc., 143, 2021
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6YQC
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![BU of 6yqc by Molmil](/molmil-images/mine/6yqc) | Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol epoxide inhibitor | Descriptor: | (1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Armstrong, Z, Chen, Y, Artola, M, Overkleeft, H, Davies, G. | Deposit date: | 2020-04-16 | Release date: | 2021-02-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples. J.Am.Chem.Soc., 143, 2021
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6YQB
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![BU of 6yqb by Molmil](/molmil-images/mine/6yqb) | Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol cyclosulfate inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-amylase, ... | Authors: | Armstrong, Z, Chen, Y, Artola, M, Overkleeft, H, Davies, G. | Deposit date: | 2020-04-16 | Release date: | 2021-02-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples. J.Am.Chem.Soc., 143, 2021
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6YQA
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![BU of 6yqa by Molmil](/molmil-images/mine/6yqa) | Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol aziridine inhibitor | Descriptor: | (1~{S},2~{R},3~{R},4~{R},5~{R})-5-(8-azanyloctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Armstrong, Z, Chen, Y, Artola, M, Overkleeft, H, Davies, G. | Deposit date: | 2020-04-16 | Release date: | 2021-02-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples. J.Am.Chem.Soc., 143, 2021
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8B0D
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![BU of 8b0d by Molmil](/molmil-images/mine/8b0d) | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with covalent inhibitor VB151 | Descriptor: | (1~{S},2~{R},3~{R},4~{S},6~{S})-2-(2-acetamidoethoxy)-3,4,6-tris(oxidanyl)cyclohexane-1-carboxylic acid, ALANINE, SULFATE ION, ... | 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 (1.62 Å) | Cite: | 4-O-Substituted Glucuronic Cyclophellitols are Selective Mechanism-Based Heparanase Inhibitors. Chemmedchem, 18, 2023
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8B0B
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![BU of 8b0b by Molmil](/molmil-images/mine/8b0b) | Crystal structure of human heparanase in complex with covalent inhibitor VB151 | Descriptor: | (1~{S},2~{R},3~{R},4~{S},6~{S})-2-(2-acetamidoethoxy)-3,4,6-tris(oxidanyl)cyclohexane-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 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 (1.95 Å) | Cite: | 4-O-Substituted Glucuronic Cyclophellitols are Selective Mechanism-Based Heparanase Inhibitors. Chemmedchem, 18, 2023
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8B0C
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![BU of 8b0c by Molmil](/molmil-images/mine/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
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![BU of 8b0e by Molmil](/molmil-images/mine/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
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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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