7NL5
 
 | | Structure of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6-alpha-manno-cyclophellitol trisaccharide inhibitor | | Descriptor: | (1R,2R,3R,4S,5R)-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol, (1R,6S)-5beta-(Hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2beta,3beta,4alpha-triol, Alpha-1,6-mannanase, ... | | Authors: | Schroeder, S, Offen, W.A, Males, A, Jin, Y, De Boer, C, Enotarpi, J, Marino, L, van der Marel, G.A, Florea, B.I, Codee, J.D.C, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2021-02-22 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Development of Non-Hydrolysable Oligosaccharide Activity-Based Inactivators for Endoglycanases: A Case Study on alpha-1,6 Mannanases.
Chemistry, 27, 2021
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8CQI
 | | Human heparanase in complex with inhibitor R3794 | | Descriptor: | (3~{S},4~{S})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, 1,5-anhydro-D-arabinitol, ... | | Authors: | Moran, E.M, Davies, G.J, Chen, C, Nieuwendijk, E.V, Wu, L, Skoulikopoulou, F, Riet, V.V, Overkleeft, H.S, Armstrong, Z. | | Deposit date: | 2023-03-06 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B.
J.Am.Chem.Soc., 146, 2024
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1OFI
 | | Asymmetric complex between HslV and I-domain deleted HslU (H. influenzae) | | Descriptor: | 4-IODO-3-NITROPHENYL ACETYL-LEUCINYL-LEUCINYL-LEUCINYL-VINYLSULFONE, ADENOSINE-5'-DIPHOSPHATE, ATP-DEPENDENT HSL PROTEASE ATP-BINDING SUBUNIT HSLU, ... | | Authors: | Kwon, A.R, Kessler, B.M, Overkleeft, H.S, McKay, D.B. | | Deposit date: | 2003-04-14 | | Release date: | 2003-07-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure and Reactivity of an Asymmetric Complex between Hslv and I-Domain Deleted Hslu, a Prokaryotic Homolog of the Eukaryotic Proteasome
J.Mol.Biol., 330, 2003
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1OFH
 | | Asymmetric complex between HslV and I-domain deleted HslU (H. influenzae) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP-DEPENDENT HSL PROTEASE ATP-BINDING SUBUNIT HSLU, ATP-DEPENDENT PROTEASE HSLV, ... | | Authors: | Kwon, A.R, Kessler, B.M, Overkleeft, H.S, McKay, D.B. | | Deposit date: | 2003-04-14 | | Release date: | 2003-07-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure and Reactivity of an Asymmetric Complex between Hslv and I-Domain Deleted Hslu, a Prokaryotic Homolog of the Eukaryotic Proteasome
J.Mol.Biol., 330, 2003
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9FT0
 | | Yeast 20S proteasome in complex with epoxyketone inhibitor 42 | | Descriptor: | (2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | | Deposit date: | 2024-06-23 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites
to be published
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9FT1
 | | Yeast 20S proteasome in complex with epoxyketone inhibitor 13 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, Probable proteasome subunit alpha type-7, ... | | Authors: | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | | Deposit date: | 2024-06-23 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites
to be published
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6RRH
 | | GOLGI ALPHA-MANNOSIDASE II | | Descriptor: | 1,2-ETHANEDIOL, Alpha-mannosidase 2, ZINC ION | | Authors: | Armstrong, Z, Lahav, D, Johnson, R, Kuo, C.L, Beenakker, T.J.M, de Boer, C, Wong, C.S, van Rijssel, E.R, Debets, M, Geurink, P.P, Ovaa, H, van der Stelt, M, Codee, J.D.C, Aerts, J.M.F.G, Wu, L, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2019-05-18 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Manno- epi -cyclophellitols Enable Activity-Based Protein Profiling of Human alpha-Mannosidases and Discovery of New Golgi Mannosidase II Inhibitors.
J.Am.Chem.Soc., 142, 2020
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6RQZ
 | | GOLGI ALPHA-MANNOSIDASE II complex with Manno-epi-cyclophellitol aziridine | | Descriptor: | (1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, 1,2-ETHANEDIOL, Alpha-mannosidase 2, ... | | Authors: | Armstrong, Z, Lahav, D, Johnson, R, Kuo, C.L, Beenakker, T.J.M, de Boer, C, Wong, C.S, Debets, M, van der Stelt, M, Codee, J.D.C, Aerts, J.M.F.G, Wu, L, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2019-05-16 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Manno- epi -cyclophellitols Enable Activity-Based Protein Profiling of Human alpha-Mannosidases and Discovery of New Golgi Mannosidase II Inhibitors.
J.Am.Chem.Soc., 142, 2020
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6RRW
 | | GOLGI ALPHA-MANNOSIDASE II in complex with (2R,3R,4R,5S)-1-(5-{[4-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)benzyl]oxy}pentyl)-2-(hydroxymethyl)-3,4,5-piperidinetriol | | Descriptor: | (2~{R},3~{R},4~{R},5~{S})-1-[5-[[4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol, Alpha-mannosidase 2, ZINC ION | | Authors: | Armstrong, Z, Lahav, D, Johnson, R, Kuo, C.L, Beenakker, T.J.M, de Boer, C, Wong, C.S, van Rijssel, E.R, Debets, M, Geurink, P.P, Ovaa, H, van der Stelt, M, Codee, J.D.C, Aerts, J.M.F.G, Wu, L, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2019-05-20 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Manno- epi -cyclophellitols Enable Activity-Based Protein Profiling of Human alpha-Mannosidases and Discovery of New Golgi Mannosidase II Inhibitors.
J.Am.Chem.Soc., 142, 2020
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1KYI
 | | HslUV (H. influenzae)-NLVS Vinyl Sulfone Inhibitor Complex | | Descriptor: | 4-IODO-3-NITROPHENYL ACETYL-LEUCINYL-LEUCINYL-LEUCINYL-VINYLSULFONE, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent hsl protease ATP-binding subunit hslU, ... | | Authors: | Sousa, M.C, Kessler, B.M, Overkleeft, H.S, McKay, D.B. | | Deposit date: | 2002-02-04 | | Release date: | 2002-05-15 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal Structure of HslUV Complexed with a Vinyl Sulfone Inhibitor:
Corroboration of a Proposed Mechanism of Allosteric Activation of
HslV by HslU
J.Mol.Biol., 318, 2002
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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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7DIF
 | | GH127 beta-L-arabinofuranosidase HypBA1 covalently complexed with beta-L-arabinofuranose-configured cyclophellitol at 1.75-angstrom resolution | | Descriptor: | (1S,2S,3R,4R)-3-(hydroxymethyl)cyclopentane-1,2,4-triol, Non-reducing end beta-L-arabinofuranosidase, POTASSIUM ION, ... | | Authors: | Amaki, S, McGregor, N.G.S, Arakawa, T, Yamada, C, Borlandelli, V, Overkleeft, H.S, Davies, G.J, Fushinobu, S. | | Deposit date: | 2020-11-19 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.75 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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9FST
 | | Yeast 20S proteasome with human beta1i (1-51) in complex with epoxyketone inhibitor LU-001i | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | | Deposit date: | 2024-06-21 | | Release date: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites
To Be Published
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9FSV
 | | Yeast 20S proteasome with human beta2i (1-53) in complex with epoxyketone inhibitor 42 | | Descriptor: | (2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | | Deposit date: | 2024-06-22 | | Release date: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites
to be published
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5OSS
 | | Beta-glucosidase from Thermotoga maritima 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, Beta-glucosidase A, ... | | Authors: | Offen, W.A, Schroeder, S.P, Davies, G.J, Overkleeft, H.S. | | Deposit date: | 2017-08-18 | | Release date: | 2018-04-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 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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4INR
 | | Yeast 20S proteasome in complex with the vinyl sulfone LU102 | | Descriptor: | N3Phe-Leu-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form, Proteasome component C1, ... | | Authors: | Geurink, P.P, van der Linden, W.A, Mirabella, A.C, Gallastegui, N, de Bruin, G, Blom, A.E.M, Voges, M.J, Mock, E.D, Florea, B.I, van der Marel, G.A, Driessen, C, van der Stelt, M, Groll, M, Overkleeft, H.S, Kisselev, A.F. | | Deposit date: | 2013-01-06 | | Release date: | 2013-01-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites.
J.Med.Chem., 56, 2013
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4INT
 | | Yeast 20S proteasome in complex with the vinyl sulfone LU122 | | Descriptor: | HMB-Val-Ser-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form, Proteasome component C1, ... | | Authors: | Geurink, P.P, van der Linden, W.A, Mirabella, A.C, Gallastegui, N, de Bruin, G, Blom, A.E.M, Voges, M.J, Mock, E.D, Florea, B.I, van der Marel, G.A, Driessen, C, van der Stelt, M, Groll, M, Overkleeft, H.S, Kisselev, A.F. | | Deposit date: | 2013-01-06 | | Release date: | 2013-01-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites.
J.Med.Chem., 56, 2013
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4INU
 | | Yeast 20S proteasome in complex with the vinyl sulfone LU112 | | Descriptor: | N3Phe-Phe(4-NH2CH2)-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form, Proteasome component C1, ... | | Authors: | Geurink, P.P, van der Linden, W.A, Mirabella, A.C, Gallastegui, N, de Bruin, G, Blom, A.E.M, Voges, M.J, Mock, E.D, Florea, B.I, van der Marel, G.A, Driessen, C, van der Stelt, M, Groll, M, Overkleeft, H.S, Kisselev, A.F. | | Deposit date: | 2013-01-06 | | Release date: | 2013-01-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites.
J.Med.Chem., 56, 2013
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8BQA
 | | CjCel5B endo-glucanase bound to CB665 covalent inhibitor | | Descriptor: | (1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3,4,5-PENTOL, Endoglucanase, alpha-D-xylopyranose, ... | | Authors: | McGregor, N.G.S, de Boer, C, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2022-11-20 | | Release date: | 2023-11-29 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | A Multiplexing Activity-Based Protein-Profiling Platform for Dissection of a Native Bacterial Xyloglucan-Degrading System.
Acs Cent.Sci., 9, 2023
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8BQB
 | | CjCel5C endo-glucanase bound to CB396 covalent inhibitor | | Descriptor: | (1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3,4,5-PENTOL, Cellulase, putative, ... | | Authors: | McGregor, N.G.S, de Boer, C, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2022-11-20 | | Release date: | 2023-11-29 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.701 Å) | | Cite: | A Multiplexing Activity-Based Protein-Profiling Platform for Dissection of a Native Bacterial Xyloglucan-Degrading System.
Acs Cent.Sci., 9, 2023
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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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5G0M
 | | beta-glucuronidase with an activity-based probe (N-acyl cyclophellitol aziridine) bound | | Descriptor: | (1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate, BETA-GLUCURONIDASE, PHOSPHATE ION | | Authors: | Jin, Y, Wu, L, Jiang, J.B, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2016-03-21 | | Release date: | 2017-04-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Structure of a Bacteria Beta-Glucuronidase in Gh79 Family
To be Published
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5G0Q
 | | beta-glucuronidase with an activity-based probe (N-alkyl cyclophellitol aziridine) bound | | Descriptor: | (1R,2S,3R,4S,5S,6R)-7-(8-AZIDOOCTYL)-3,4,5-TRIHYDROXY-, BETA-GLUCURONIDASE, GLYCEROL | | Authors: | Jin, Y, Wu, L, Jiang, J.B, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2016-03-22 | | Release date: | 2017-04-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases.
Nat. Chem. Biol., 13, 2017
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8OHX
 | | Crystal structure of Beta-glucuronidase from Escherichia coli in complex with siastatin B derived inhibitor | | Descriptor: | (3~{S},4~{S},5~{S},6~{R})-4,5,6-tris(oxidanyl)piperidine-3-carboxylic acid, Beta-D-glucuronidase | | Authors: | Armstrong, Z, Yurong, C, Wu, L, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2023-03-21 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B.
J.Am.Chem.Soc., 146, 2024
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8OHQ
 | | Crystal structure of human heparanase in complex with competitive inhibitor derrived from siastatin B | | Descriptor: | (3~{S},4~{S})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wu, L, Davies, G.J, Overkleeft, H.S, Armstrong, Z, Yurong, C. | | Deposit date: | 2023-03-21 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B.
J.Am.Chem.Soc., 146, 2024
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