7BZL
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![BU of 7bzl by Molmil](/molmil-images/mine/7bzl) | GH127 beta-L-arabinofuranosidase HypBA1 covalently complexed with beta-L-arabinofuranose-configured cyclophellitol | Descriptor: | (1S,2S,3R,4R)-3-(hydroxymethyl)cyclopentane-1,2,4-triol, Non-reducing end beta-L-arabinofuranosidase, ZINC ION | Authors: | Amaki, S, McGregor, N.G.S, Arakawa, T, Yamada, C, Borlandelli, V, Overkleeft, H.S, Davies, G.J, Fushinobu, S. | Deposit date: | 2020-04-28 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Cysteine Nucleophiles in Glycosidase Catalysis: Application of a Covalent beta-l-Arabinofuranosidase Inhibitor. Angew.Chem.Int.Ed.Engl., 60, 2021
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7AQM
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![BU of 7aqm by Molmil](/molmil-images/mine/7aqm) | ADP-ribosylserine hydrolase ARH3 of Latimeria chalumnae in complex with alpha-1''-O-methyl-ADP-ribose (meADPr) | Descriptor: | ADP-ribosylhydrolase like 2, Adenosine 5'-diphosphoric acid beta-[(3beta,4beta-dihydroxy-5beta-methoxytetrahydrofuran-2alpha-yl)methyl] estere, MAGNESIUM ION | Authors: | Rack, J.G.M, Zorzini, V, Ahel, I. | Deposit date: | 2020-10-22 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mechanistic insights into the three steps of poly(ADP-ribosylation) reversal. Nat Commun, 12, 2021
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7AKR
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7AKS
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7ARW
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![BU of 7arw by Molmil](/molmil-images/mine/7arw) | Structure of human ARH3 E41A bound to alpha-NAD+ and magnesium | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADP-ribose glycohydrolase ARH3, ... | Authors: | Rack, J.G.M, Zorzini, V, Ahel, I. | Deposit date: | 2020-10-26 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Mechanistic insights into the three steps of poly(ADP-ribosylation) reversal. Nat Commun, 12, 2021
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8PEJ
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![BU of 8pej by Molmil](/molmil-images/mine/8pej) | CjGH35 with a Galactosidase Activity-Based Probe | Descriptor: | (1~{S},2~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, ACETATE ION, Beta-galactosidase, ... | Authors: | Offen, W.A, Davies, G.J. | Deposit date: | 2023-06-14 | Release date: | 2023-10-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The development of a broad-spectrum retaining beta-exo-galactosidase activity-based probe. Org.Biomol.Chem., 21, 2023
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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: | 2024-07-31 | 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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7P4C
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![BU of 7p4c by Molmil](/molmil-images/mine/7p4c) | Crystal Structure of Agd31B, alpha-transglucosylase in Glycoside Hydrolase Family 31, in complex with noncovalent Cyclophellitol Sulfamidate probe KK131 | 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, 1,2-ETHANEDIOL, OXALATE ION, ... | Authors: | Wu, L, Davies, G.J. | Deposit date: | 2021-07-11 | Release date: | 2022-07-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.86 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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7P4D
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![BU of 7p4d by Molmil](/molmil-images/mine/7p4d) | Crystal Structure of Agd31B, alpha-transglucosylase in Glycoside Hydrolase Family 31, in complex with covalent Cyclophellitol Sulfamidate probe KK130 | Descriptor: | 1,2-ETHANEDIOL, OXALATE ION, Oligosaccharide 4-alpha-D-glucosyltransferase, ... | Authors: | Wu, L, Davies, G.J. | Deposit date: | 2021-07-11 | Release date: | 2022-07-27 | Last modified: | 2024-07-31 | 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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6Q7J
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![BU of 6q7j by Molmil](/molmil-images/mine/6q7j) | GH3 exo-beta-xylosidase (XlnD) in complex with xylobiose aziridine activity based probe | 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: | Davies, G.J, Rowland, R.J, Wu, L, Moroz, O, Blagova, E. | Deposit date: | 2018-12-13 | Release date: | 2019-06-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes. Acs Cent.Sci., 5, 2019
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6QE8
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![BU of 6qe8 by Molmil](/molmil-images/mine/6qe8) | Crystal structure of Aspergillus niger GH11 endoxylanase XynA in complex with xylobiose epoxide activity based probe | Descriptor: | (1~{R},3~{S},4~{R},5~{R})-5-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase A, ... | Authors: | Wu, L, Rowland, R.J, Davies, G.J. | Deposit date: | 2019-01-07 | Release date: | 2019-06-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes. Acs Cent.Sci., 5, 2019
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6Q7I
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![BU of 6q7i by Molmil](/molmil-images/mine/6q7i) | GH3 exo-beta-xylosidase (XlnD) | 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: | Davies, G.J, Rowland, R.J, Wu, L, Moroz, O, Blagova, E. | Deposit date: | 2018-12-13 | Release date: | 2019-06-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes. Acs Cent.Sci., 5, 2019
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6Q8N
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![BU of 6q8n by Molmil](/molmil-images/mine/6q8n) | GH10 endo-xylanase in complex with xylobiose epoxide inhibitor | Descriptor: | (1~{R},2~{S},4~{S},5~{R})-cyclohexane-1,2,3,4,5-pentol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Davies, G.J, Rowland, R.J, Wu, L, Moroz, O, Blagova, E. | Deposit date: | 2018-12-15 | Release date: | 2019-06-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes. Acs Cent.Sci., 5, 2019
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6Q8M
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![BU of 6q8m by Molmil](/molmil-images/mine/6q8m) | GH10 endo-xylanase | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-xylanase, ... | Authors: | Davies, G.J, Rowland, R.J, Wu, L, Moroz, O, Blagova, E. | Deposit date: | 2018-12-15 | Release date: | 2019-06-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes. Acs Cent.Sci., 5, 2019
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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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6YOZ
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![BU of 6yoz by Molmil](/molmil-images/mine/6yoz) | HiCel7B labelled with b-1,4-glucosyl cyclophellitol | Descriptor: | (1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3,4,5-PENTOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETAMIDE, ... | Authors: | McGregor, N.G.S, Davies, G.J. | Deposit date: | 2020-04-15 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Glycosylated cyclophellitol-derived activity-based probes and inhibitors for cellulases. Rsc Chem Biol, 1, 2020
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6YP1
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![BU of 6yp1 by Molmil](/molmil-images/mine/6yp1) | HiCel7B unliganded | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETAMIDE, Endoglucanase 1, ... | Authors: | McGregor, N.G.S, Davies, G.J. | Deposit date: | 2020-04-15 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Glycosylated cyclophellitol-derived activity-based probes and inhibitors for cellulases. Rsc Chem Biol, 1, 2020
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5JHS
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5JHR
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![BU of 5jhr by Molmil](/molmil-images/mine/5jhr) | Yeast 20S proteasome in complex with the peptidic epoxyketone inhibitor 27 | Descriptor: | (2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2016-04-21 | Release date: | 2016-08-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure-Based Design of beta 5c Selective Inhibitors of Human Constitutive Proteasomes. J.Med.Chem., 59, 2016
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5JAW
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![BU of 5jaw by Molmil](/molmil-images/mine/5jaw) | Structure of a beta galactosidase with inhibitor | Descriptor: | (1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, ACETATE ION, Beta-galactosidase, ... | Authors: | Offen, W, Davies, G. | Deposit date: | 2016-04-12 | Release date: | 2017-05-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Towards broad spectrum activity-based glycosidase probes: synthesis and evaluation of deoxygenated cyclophellitol aziridines. Chem. Commun. (Camb.), 53, 2017
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6Q6L
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![BU of 6q6l by Molmil](/molmil-images/mine/6q6l) | Crystal structure of recombinant human beta-glucocerebrosidase in complex with adamantyl-cyclophellitol inhibitor (ME656) | Descriptor: | (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[4-[3-(1-adamantylmethoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol, 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: | 2018-12-11 | Release date: | 2019-03-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Functionalized Cyclophellitols Are Selective Glucocerebrosidase Inhibitors and Induce a Bona Fide Neuropathic Gaucher Model in Zebrafish. J.Am.Chem.Soc., 141, 2019
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6Q6N
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![BU of 6q6n by Molmil](/molmil-images/mine/6q6n) | Crystal structure of recombinant human beta-glucocerebrosidase in complex with biphenyl-cyclophellitol inhibitor (ME655) | Descriptor: | (1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate, 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: | 2018-12-11 | Release date: | 2019-03-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Functionalized Cyclophellitols Are Selective Glucocerebrosidase Inhibitors and Induce a Bona Fide Neuropathic Gaucher Model in Zebrafish. J.Am.Chem.Soc., 141, 2019
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6Q6K
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![BU of 6q6k by Molmil](/molmil-images/mine/6q6k) | Crystal structure of recombinant human beta-glucocerebrosidase in complex with cyclophellitol activity based probe with Cy5 tag (ME569) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]hexanamide, ... | Authors: | Rowland, R.J, Davies, G.J. | Deposit date: | 2018-12-11 | Release date: | 2019-03-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Functionalized Cyclophellitols Are Selective Glucocerebrosidase Inhibitors and Induce a Bona Fide Neuropathic Gaucher Model in Zebrafish. J.Am.Chem.Soc., 141, 2019
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6YQH
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![BU of 6yqh by Molmil](/molmil-images/mine/6yqh) | GH146 beta-L-arabinofuranosidase bound to covalent inhibitor | Descriptor: | (1~{S},2~{S},3~{S},4~{S})-4-(hydroxymethyl)cyclopentane-1,2,3-triol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Acetyl-CoA carboxylase, ... | Authors: | McGregor, N.G.S, Davies, G.J. | Deposit date: | 2020-04-17 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Cysteine Nucleophiles in Glycosidase Catalysis: Application of a Covalent beta-l-Arabinofuranosidase Inhibitor. Angew.Chem.Int.Ed.Engl., 60, 2021
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