4INR
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![BU of 4inr by Molmil](/molmil-images/mine/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
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![BU of 4int by Molmil](/molmil-images/mine/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
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![BU of 4inu by Molmil](/molmil-images/mine/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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7OP7
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![BU of 7op7 by Molmil](/molmil-images/mine/7op7) | Bacteroides thetaiotaomicron mannosidase GH2 with beta-manno-configured N-alkyl cyclophellitol aziridine | Descriptor: | (1R,2S,3R,4S,5R,6R)-5-(8-azidooctylamino)-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, 1,2-ETHANEDIOL, BROMIDE ION, ... | Authors: | McGregor, N.G.S, Beenakker, T.J.M, Kuo, C, Wong, C, Offen, W.A, Armstrong, Z, Codee, J.D.C, Aerts, J.M.F.G, Florea, B.I, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2021-05-29 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Synthesis of broad-specificity activity-based probes for exo -beta-mannosidases. Org.Biomol.Chem., 20, 2022
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7OMS
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![BU of 7oms by Molmil](/molmil-images/mine/7oms) | Bs164 in complex with mannocyclophellitol aziridine | Descriptor: | (1~{R},2~{R},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | McGregor, N, Beenakker, T, Kuo, C.L, Wong, C.S, Offren, W.A, Armstrong, Z, Codee, J.D.C, Aerts, J.M.F.G, Florea, B.I, Overkleeft, H, Davies, G.J. | Deposit date: | 2021-05-24 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Synthesis of broad-specificity activity-based probes for exo -beta-mannosidases. Org.Biomol.Chem., 20, 2022
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7OP6
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![BU of 7op6 by Molmil](/molmil-images/mine/7op6) | Bacteroides thetaiotaomicron mannosidase GH2 with beta-manno-configured cyclophellitol aziridine | Descriptor: | (1~{R},2~{R},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol, 1,2-ETHANEDIOL, BROMIDE ION, ... | Authors: | McGregor, N.G.S, Beenakker, T.J.M, Kuo, C, Wong, C, Offen, W.A, Armstrong, Z, Codee, J.D.C, Aerts, J.M.F.G, Florea, B.I, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2021-05-29 | Release date: | 2022-05-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Synthesis of broad-specificity activity-based probes for exo -beta-mannosidases. Org.Biomol.Chem., 20, 2022
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9FT0
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![BU of 9ft0 by Molmil](/molmil-images/mine/9ft0) | Yeast 20S proteasome in complex with epoxyketone inhibitor 42 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, 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 | 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
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![BU of 9ft1 by Molmil](/molmil-images/mine/9ft1) | Yeast 20S proteasome in complex with epoxyketone inhibitor 13 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, 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: | 2024-06-23 | Release date: | 2024-07-10 | 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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7NL5
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![BU of 7nl5 by Molmil](/molmil-images/mine/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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5LA7
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![BU of 5la7 by Molmil](/molmil-images/mine/5la7) | Crystal structure of human proheparanase, in complex with glucuronic acid configured aziridine probe JJB355 | Descriptor: | (1~{S},2~{R},3~{S},4~{S},5~{S},6~{R})-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wu, L, Jin, Y, Davies, G.J. | Deposit date: | 2016-06-13 | Release date: | 2017-05-31 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases. Nat. Chem. Biol., 13, 2017
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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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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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6F4C
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![BU of 6f4c by Molmil](/molmil-images/mine/6f4c) | Nicotiana benthamiana alpha-galactosidase | Descriptor: | alpha-galactosidase | Authors: | Kytidou, K, Aerts, J.M.F.G, Pannu, N.S. | Deposit date: | 2017-11-29 | Release date: | 2018-04-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Nicotiana benthamianaalpha-galactosidase A1.1 can functionally complement human alpha-galactosidase A deficiency associated with Fabry disease. J. Biol. Chem., 293, 2018
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5G0Q
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![BU of 5g0q by Molmil](/molmil-images/mine/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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5NJ2
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![BU of 5nj2 by Molmil](/molmil-images/mine/5nj2) | Crystal structure of BlaC from Mycobacterium tuberculosis bound to phosphate | Descriptor: | 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL, ACETATE ION, ... | Authors: | Tassoni, R, Pannu, N.S, Ubbink, M. | Deposit date: | 2017-03-27 | Release date: | 2017-11-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Phosphate Promotes the Recovery of Mycobacterium tuberculosis beta-Lactamase from Clavulanic Acid Inhibition. Biochemistry, 56, 2017
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5OYO
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![BU of 5oyo by Molmil](/molmil-images/mine/5oyo) | |
6ZBM
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![BU of 6zbm by Molmil](/molmil-images/mine/6zbm) | Structure of the D125N mutant of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6-alpha-manno-cyclophellitol carbasugar-stabilised trisaccharide inhibitor | Descriptor: | (1~{R},2~{R},3~{R},4~{S},5~{R})-4-[[(1~{S},2~{S},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxymethyl]cyclohexane-1,2,3,5-tetrol, 1,2-ETHANEDIOL, Alpha-1,6-mannanase, ... | Authors: | Davies, G.J, Offen, W.A. | Deposit date: | 2020-06-08 | Release date: | 2021-04-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.47 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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6ZBX
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![BU of 6zbx by Molmil](/molmil-images/mine/6zbx) | Structure of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6- alpha-manno-cyclophellitol carbasugar-stabilised trisaccharide inhibitor | Descriptor: | (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, (1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, 1,2-ETHANEDIOL, ... | Authors: | Schroeder, S, Offen, W.A, Jin, Y, De Boer, C, Enoterpi, J, Marino, L, van der Marel, G.A, Codee, J.D.C, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2020-06-09 | Release date: | 2021-04-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 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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6ZBW
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![BU of 6zbw by Molmil](/molmil-images/mine/6zbw) | Structure of the D125N mutant 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: | (1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, 1,2-ETHANEDIOL, Alpha-1,6-mannanase, ... | Authors: | Davies, G.J, Offen, W.A. | Deposit date: | 2020-06-09 | Release date: | 2021-04-28 | Last modified: | 2024-01-24 | 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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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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5L77
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![BU of 5l77 by Molmil](/molmil-images/mine/5l77) | A glycoside hydrolase mutant with an unreacted activity based probe bound | Descriptor: | (1~{R},2~{S},3~{R},4~{S},5~{S},6~{R})-7-[8-[(azanylidene-{4}-azanylidene)amino]octyl]-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Jin, Y, Wu, L, Jiang, J.B, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2016-06-02 | Release date: | 2017-05-31 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases. Nat. Chem. Biol., 13, 2017
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5L9Y
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![BU of 5l9y by Molmil](/molmil-images/mine/5l9y) | Crystal structure of human heparanase, in complex with glucuronic acid configured aziridine probe JJB355 | Descriptor: | (1~{S},2~{R},3~{S},4~{S},5~{S},6~{R})-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wu, L, Jin, Y, Davies, G.J. | Deposit date: | 2016-06-13 | Release date: | 2017-05-31 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases. Nat. Chem. Biol., 13, 2017
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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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