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4QLT
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BU of 4qlt by Molmil
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
4QLQ
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BU of 4qlq by Molmil
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
4QLS
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BU of 4qls by Molmil
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
4QLU
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BU of 4qlu by Molmil
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
6Q6L
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BU of 6q6l by Molmil
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
8CB1
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BU of 8cb1 by Molmil
Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in complex with N-PNT-DNM 15
Descriptor: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Sulzenbacher, G, Roig-Zamboni, V, Overkleeft, H, Artola, M.
Deposit date:2023-01-25
Release date:2023-09-13
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.75 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
8CB6
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BU of 8cb6 by Molmil
Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in covalent complex with TAMRA tagged 1,6-Epi-cylcophellitol aziridine activity based probe
Descriptor: (1S,2R,3R,4R,5R)-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Sulzenbacher, G, Roig-Zamboni, V, Overkleeft, H, Artola, M.
Deposit date:2023-01-25
Release date:2023-09-13
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.9 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
6Q6N
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BU of 6q6n by Molmil
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
6Q6K
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BU of 6q6k by Molmil
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
6Q7J
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BU of 6q7j by Molmil
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
6QE8
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BU of 6qe8 by Molmil
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
6Q7I
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BU of 6q7i by Molmil
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
6Q8N
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BU of 6q8n by Molmil
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
6Q8M
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BU of 6q8m by Molmil
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
6NZG
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BU of 6nzg by Molmil
Bacteroides uniformis beta-glucuronidase 2 covalently bound to cyclophellitol-6-carboxylate aziridine
Descriptor: (1S,2R,3S,4S,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid, Beta-galactosidase, CALCIUM ION, ...
Authors:Pellock, S.J, Jariwala, P.B, Redinbo, M.R.
Deposit date:2019-02-13
Release date:2019-12-18
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Discovering the Microbial Enzymes Driving Drug Toxicity with Activity-Based Protein Profiling.
Acs Chem.Biol., 15, 2020
6ZPV
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BU of 6zpv by Molmil
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
6ZQ0
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BU of 6zq0 by Molmil
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
6ZPW
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BU of 6zpw by Molmil
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
6ZPZ
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BU of 6zpz by Molmil
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
6ZQ1
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BU of 6zq1 by Molmil
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
6ZPS
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BU of 6zps by Molmil
Structure of Unliganded MgGH51 a-L-Arabinofuranosidase Crystal Type 3 Collected at 2.75 A
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:2020-11-18
Method:X-RAY DIFFRACTION (1.795 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
6ZPX
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BU of 6zpx by Molmil
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
6ZPY
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BU of 6zpy by Molmil
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
6HTD
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BU of 6htd by Molmil
Yeast 20S proteasome with human beta2c (S171G) in complex with 4
Descriptor: (2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Huber, E.M, Groll, M.
Deposit date:2018-10-03
Release date:2019-01-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
6HUU
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BU of 6huu by Molmil
Yeast 20S proteasome with human beta2c (S171G) in complex with 29
Descriptor: CHLORIDE ION, MAGNESIUM ION, Probable proteasome subunit alpha type-7, ...
Authors:Huber, E.M, Groll, M.
Deposit date:2018-10-09
Release date:2019-01-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019

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