9FB2
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![BU of 9fb2 by Molmil](/molmil-images/mine/9fb2) | Gcase in complex with small molecule inhibitor 1 | 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: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-11 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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9F9Z
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![BU of 9f9z by Molmil](/molmil-images/mine/9f9z) | Gcase in complex with small molecule inhibitor 1 | Descriptor: | (2~{S})-1-(2,6-dimethylphenoxy)propan-2-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | Authors: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-09 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (2.279 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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9FDI
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![BU of 9fdi by Molmil](/molmil-images/mine/9fdi) | Gcase in complex with small molecule inhibitor 1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(phenylmethyl)piperidine, ... | Authors: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-17 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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9FA3
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![BU of 9fa3 by Molmil](/molmil-images/mine/9fa3) | Gcase in complex with small molecule inhibitor 1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | Authors: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-10 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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9FAL
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![BU of 9fal by Molmil](/molmil-images/mine/9fal) | Gcase in complex with small molecule inhibitor 1 | 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: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-10 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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9FAY
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![BU of 9fay by Molmil](/molmil-images/mine/9fay) | Gcase in complex with small molecule inhibitor 1 | 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: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-10 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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9FA6
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![BU of 9fa6 by Molmil](/molmil-images/mine/9fa6) | Gcase in complex with small molecule inhibitor 1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | Authors: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-10 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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9FAD
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![BU of 9fad by Molmil](/molmil-images/mine/9fad) | Gcase in complex with small molecule inhibitor 1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | Authors: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-10 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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9FAZ
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![BU of 9faz by Molmil](/molmil-images/mine/9faz) | Gcase in complex with small molecule inhibitor 1 | 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: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-10 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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8AWR
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![BU of 8awr by Molmil](/molmil-images/mine/8awr) | Structure of recombinant human beta-glucocerebrosidase in complex with L-carbaxylosyl chloride | Descriptor: | (1~{S},2~{R},3~{S},6~{S})-6-chloranylcyclohex-4-ene-1,2,3-triol, (1~{S},2~{S},3~{S},4~{R})-cyclohexane-1,2,3,4-tetrol, 1,2-ETHANEDIOL, ... | Authors: | Rowland, R.J, Davies, G.J. | Deposit date: | 2022-08-30 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Single turnover covalent inhibitors for functional chaperoning of lysosomal glycoside hydrolases To be published
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8AWK
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![BU of 8awk by Molmil](/molmil-images/mine/8awk) | Structure of recombinant human beta-glucocerebrosidase in complex with D-carbaxylosyl chloride | Descriptor: | (2~{S},3~{S},4~{R})-cyclohex-5-ene-1,2,3,4-tetrol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Rowland, R.J, Davies, G.J. | Deposit date: | 2022-08-30 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Single turnover covalent inhibitors for functional chaperoning of lysosomal glycoside hydrolases To be published
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8AX3
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![BU of 8ax3 by Molmil](/molmil-images/mine/8ax3) | Structure of recombinant human beta-glucocerebrosidase in complex with L-carbaxylosyl fluoride | Descriptor: | (1~{S},2~{R},3~{S},6~{S})-6-fluoranylcyclohex-4-ene-1,2,3-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Rowland, R.J, Davies, G.J. | Deposit date: | 2022-08-30 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Single turnover covalent inhibitors for functional chaperoning of lysosomal glycoside hydrolases To be published
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8P3E
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![BU of 8p3e by Molmil](/molmil-images/mine/8p3e) | Crystal structure of glucocerebrosidase in complex with allosteric activator | Descriptor: | 2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Schulze, M.-S. | Deposit date: | 2023-05-17 | Release date: | 2024-03-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Identification of ss-Glucocerebrosidase Activators for Glucosylceramide hydrolysis. Chemmedchem, 19, 2024
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8P41
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![BU of 8p41 by Molmil](/molmil-images/mine/8p41) | Crystal structure of glucocerebrosidase in complex with allosteric activator | Descriptor: | 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Schulze, M.-S. | Deposit date: | 2023-05-18 | Release date: | 2024-03-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Identification of ss-Glucocerebrosidase Activators for Glucosylceramide hydrolysis. Chemmedchem, 19, 2024
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8IDQ
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![BU of 8idq by Molmil](/molmil-images/mine/8idq) | Crystal structure of reducing-end xylose-releasing exoxylanase in GH30 from Talaromyces cellulolyticus with xylose | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Nakamichi, Y, Watanabe, M, Fujii, T, Inoue, H, Morita, T. | Deposit date: | 2023-02-14 | Release date: | 2023-05-17 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of reducing-end xylose-releasing exoxylanase in subfamily 7 of glycoside hydrolase family 30. Proteins, 91, 2023
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8IDP
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![BU of 8idp by Molmil](/molmil-images/mine/8idp) | Crystal structure of reducing-end xylose-releasing exoxylanase in GH30 from Talaromyces cellulolyticus | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Nakamichi, Y, Watanabe, M, Fujii, T, Inoue, H, Morita, T. | Deposit date: | 2023-02-14 | Release date: | 2023-05-17 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of reducing-end xylose-releasing exoxylanase in subfamily 7 of glycoside hydrolase family 30. Proteins, 91, 2023
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7NWV
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![BU of 7nwv by Molmil](/molmil-images/mine/7nwv) | Structure of recombinant human beta-glucocerebrosidase in complex with BODIPY Tagged Cyclophellitol activity based probe | Descriptor: | (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[4-[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol, 1,2-ETHANEDIOL, 1-deoxy-alpha-D-mannopyranose-(1-4)-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: | 2021-03-17 | Release date: | 2022-03-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Fluorescence polarisation activity-based protein profiling for the identification of deoxynojirimycin-type inhibitors selective for lysosomal retaining alpha- and beta-glucosidases. Chem Sci, 14, 2023
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6Z39
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![BU of 6z39 by Molmil](/molmil-images/mine/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
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![BU of 6z3i by Molmil](/molmil-images/mine/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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6YV3
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![BU of 6yv3 by Molmil](/molmil-images/mine/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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6YTP
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![BU of 6ytp by Molmil](/molmil-images/mine/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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6YTR
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![BU of 6ytr by Molmil](/molmil-images/mine/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
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![BU of 6yut by Molmil](/molmil-images/mine/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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6T13
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![BU of 6t13 by Molmil](/molmil-images/mine/6t13) | CRYSTAL STRUCTURE OF GLUCOCEREBROSIDASE IN COMPLEX WITH A PYRROLOPYRAZINE | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[2-(4-methoxyphenyl)-5-methyl-pyrrolo[2,3-b]pyrazin-6-yl]piperidin-1-yl]ethanone, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Benz, J, Ehler, A, Hug, M, Huber, S, Rufer, A.C, Guba, W, Jagasia, R, Hofmann, E.C, Rodriguez Sarmiento, R.M. | Deposit date: | 2019-10-03 | Release date: | 2020-12-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Novel beta-Glucocerebrosidase Activators That Bind to a New Pocket at a Dimer Interface and Induce Dimerization. Angew.Chem.Int.Ed.Engl., 60, 2021
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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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