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9FB2
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BU of 9fb2 by Molmil
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
9F9Z
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BU of 9f9z by Molmil
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
9FDI
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BU of 9fdi by Molmil
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
9FA3
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BU of 9fa3 by Molmil
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
9FAL
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BU of 9fal by Molmil
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
9FAY
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BU of 9fay by Molmil
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
9FA6
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BU of 9fa6 by Molmil
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
9FAD
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BU of 9fad by Molmil
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
9FAZ
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BU of 9faz by Molmil
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
8AWR
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BU of 8awr by Molmil
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
8AWK
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BU of 8awk by Molmil
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
8AX3
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BU of 8ax3 by Molmil
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
8P3E
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BU of 8p3e by Molmil
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
8P41
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BU of 8p41 by Molmil
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
8IDQ
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BU of 8idq by Molmil
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
8IDP
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BU of 8idp by Molmil
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
7NWV
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BU of 7nwv by Molmil
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
6Z39
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BU of 6z39 by Molmil
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$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9-trien-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]-7-oxabicyclo[4.1.0]heptane-2,3,4-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Rowland, R.J, Davies, G.J.
Deposit date:2020-05-19
Release date:2021-06-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design, Synthesis and Structural Analysis of Glucocerebrosidase Imaging Agents.
Chemistry, 27, 2021
6Z3I
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BU of 6z3i by Molmil
Structure of recombinant beta-glucocerebrosidase in complex with bifunctional cyclophellitol aziridine activity based probe
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ...
Authors:Rowland, R.J, Davies, G.J.
Deposit date:2020-05-20
Release date:2021-06-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design, Synthesis and Structural Analysis of Glucocerebrosidase Imaging Agents.
Chemistry, 27, 2021
6YV3
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BU of 6yv3 by Molmil
Structure of recombinant human beta-glucocerebrosidase in complex with galacto-configured cyclophellitol aziridine inhibitor
Descriptor: (1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Rowland, R.J, Davies, G.J.
Deposit date:2020-04-27
Release date:2021-05-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design, Synthesis and Structural Analysis of Glucocerebrosidase Imaging Agents.
Chemistry, 27, 2021
6YTP
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BU of 6ytp by Molmil
Structure of recombinant human beta-glucocerebrosidase in complex with azide tagged cyclophellitol epoxide inhibitor
Descriptor: (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[($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
6YTR
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BU of 6ytr by Molmil
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
6YUT
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BU of 6yut by Molmil
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
6T13
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BU of 6t13 by Molmil
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
6Q1P
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BU of 6q1p by Molmil
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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