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4D4A
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BU of 4d4a by Molmil
Structure of the catalytic domain (BcGH76) of the Bacillus circulans GH76 alpha mannanase, Aman6.
Descriptor: 1,2-ETHANEDIOL, ALPHA-1,6-MANNANASE
Authors:Thompson, A.J, Speciale, G, Iglesias-Fernandez, J, Hakki, Z, Belz, T, Cartmell, A, Spears, R.J, Stepper, J, Gilbert, H.J, Rovira, C, Williams, S.J, Davies, G.J.
Deposit date:2014-10-27
Release date:2015-03-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Evidence for a Boat Conformation at the Transition State of Gh76 Alpha-1,6-Mannanases- Key Enzymes in Bacterial and Fungal Mannoprotein Metabolism
Angew.Chem.Int.Ed.Engl., 54, 2015
5I3D
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BU of 5i3d by Molmil
Sulfolobus solfataricus beta-glycosidase - E387Y mutant
Descriptor: 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ACETATE ION, Beta-galactosidase
Authors:Iglesias-Fernandez, J, Hancock, S.M, Lee, S.S, McAuley, K.E, Fordham-Skelton, A, Rovira, C, Davis, B.D.
Deposit date:2016-02-10
Release date:2017-02-01
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:A front-face 'SNi synthase' engineered from a retaining 'double-SN2' hydrolase.
Nat. Chem. Biol., 13, 2017
5FIH
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BU of 5fih by Molmil
SACCHAROMYCES CEREVISIAE GAS2P (E176Q MUTANT) IN COMPLEX WITH LAMINARITETRAOSE AND LAMINARIPENTAOSE
Descriptor: 1,3-BETA-GLUCANOSYLTRANSFERASE, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-alpha-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-alpha-D-glucopyranose
Authors:Raich, L, Borodkin, V, van Aalten, D.M.F, Hurtado-Guerrero, R, Rovira, C.
Deposit date:2015-09-25
Release date:2016-02-17
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A Trapped Covalent Intermediate of a Glycoside Hydrolase on the Pathway to Transglycosylation. Insights from Experiments and Quantum Mechanics/Molecular Mechanics Simulations.
J. Am. Chem. Soc., 138, 2016
9F5H
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BU of 9f5h by Molmil
Crystal structure of MGAT5 bump-and-hole mutant in complex with UDP and M592
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, Secreted alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase A, ...
Authors:Liu, Y, Bineva-Todd, G, Meek, R, Mazo, L, Piniello, B, Moroz, O.V, Begum, N, Roustan, C, Tomita, S, Kjaer, S, Rovira, C, Davies, G.J, Schumann, B.
Deposit date:2024-04-28
Release date:2024-10-02
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:A Bioorthogonal Precision Tool for Human N -Acetylglucosaminyltransferase V.
J.Am.Chem.Soc., 146, 2024
7YX8
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BU of 7yx8 by Molmil
Crystal structure of the AM0627 (E326A) inactive mutant in complex with PSGL-1-like bis-T glycopeptide and Zn2+
Descriptor: GLYCEROL, PSGL-1-like bis-T glycopeptide, Peptidase M60 domain-containing protein, ...
Authors:Taleb, V, Liao, Q, Narimatsu, Y, Garcia-Garcia, A, Companon, I, Borges, R.J, Gonzalez-Ramirez, A.M, Corzana, F, Clausen, H, Rovira, C, Hurtado-Guerrero, R.
Deposit date:2022-02-15
Release date:2022-07-20
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural and mechanistic insights into the cleavage of clustered O-glycan patches-containing glycoproteins by mucinases of the human gut.
Nat Commun, 13, 2022
1QWM
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BU of 1qwm by Molmil
Structure of Helicobacter pylori catalase with formic acid bound
Descriptor: AZIDE ION, FORMIC ACID, KatA catalase, ...
Authors:Loewen, P.C, Carpena, X, Perez-Luque, R, Rovira, C, Haas, R, Odenbreit, S, Nicholls, P, Fita, I.
Deposit date:2003-09-02
Release date:2004-03-30
Last modified:2024-12-25
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of Helicobacter pylori Catalase, with and without Formic Acid Bound, at 1.6 A Resolution
Biochemistry, 43, 2004
1QWL
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BU of 1qwl by Molmil
Structure of Helicobacter pylori catalase
Descriptor: AZIDE ION, KatA catalase, OXYGEN MOLECULE, ...
Authors:Loewen, P.C, Carpena, X, Perez-Luque, R, Rovira, C, Haas, R, Obenbreit, S, Nicholls, P, Fita, I.
Deposit date:2003-09-02
Release date:2004-03-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of Helicobacter pylori Catalase, with and without Formic Acid Bound, at 1.6 A Resolution
Biochemistry, 43, 2004
8RW3
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BU of 8rw3 by Molmil
Crystal Structure of Agd31B, alpha-transglucosylase, complexed with a non-covalent 1,2- Cyclophellitol aziridine
Descriptor: (1~{S},2~{R},3~{R},4~{R},6~{S})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol, 1,2-ETHANEDIOL, OXALATE ION, ...
Authors:Moran, E, Davies, G, Ofamn, T, Heming, J, Nin-Hill, A, Kullmer, F, Steneker, R, Klein, A, Bennett, M, Ruijgrok, G, Kok, K, Aerts, J, Van der Marel, G, Rovira, C, Artola, M, Codee, J, Overkleeft, H.
Deposit date:2024-02-02
Release date:2024-05-15
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Conformational and Electronic Variations in 1,2- and 1,5a-Cyclophellitols and their Impact on Retaining alpha-Glucosidase Inhibition.
Chemistry, 30, 2024
6FWJ
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BU of 6fwj by Molmil
Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-(1,2-anhydro-carba-mannosamine) and alpha-1,2-mannobiose
Descriptor: (1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol, ACETATE ION, Glycosyl hydrolase family 71, ...
Authors:Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J.
Deposit date:2018-03-06
Release date:2019-09-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.04 Å)
Cite:An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
1ZUA
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BU of 1zua by Molmil
Crystal Structure Of AKR1B10 Complexed With NADP+ And Tolrestat
Descriptor: Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT
Authors:Gallego, O, Ruiz, F.X, Ardevol, A, Dominguez, M, Alvarez, R, de Lera, A.R, Rovira, C, Farres, J, Fita, I, Pares, X.
Deposit date:2005-05-30
Release date:2006-11-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Structural basis for the high all-trans-retinaldehyde reductase activity of the tumor marker AKR1B10.
Proc.Natl.Acad.Sci.USA, 104, 2007
6FWG
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BU of 6fwg by Molmil
Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with tetramannoside yeast mannan fragment
Descriptor: ACETATE ION, Glycosyl hydrolase family 71, alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-methyl alpha-D-mannopyranoside
Authors:Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J.
Deposit date:2018-03-06
Release date:2019-09-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.07 Å)
Cite:An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
6FWM
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BU of 6fwm by Molmil
Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-1,2-anhydro-mannose hydrolyzed by enzyme
Descriptor: (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, ACETATE ION, Glycosyl hydrolase family 71, ...
Authors:Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J.
Deposit date:2018-03-06
Release date:2019-09-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
6FWQ
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BU of 6fwq by Molmil
Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-1,3-mannobiose and alpha-1,2-mannobiose
Descriptor: Glycosyl hydrolase family 71, SODIUM ION, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose, ...
Authors:Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J.
Deposit date:2018-03-07
Release date:2019-09-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
6FWL
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BU of 6fwl by Molmil
Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex alpha-Glc-1,3-(1,2-anhydro-carba-mannose)
Descriptor: (1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol, ACETATE ION, Glycosyl hydrolase family 71, ...
Authors:Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J.
Deposit date:2018-03-06
Release date:2019-09-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
6FWP
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BU of 6fwp by Molmil
Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-1,3-mannobiose and alpha-1,2-mannobiose
Descriptor: ACETATE ION, Glycosyl hydrolase family 71, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose, ...
Authors:Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J.
Deposit date:2018-03-06
Release date:2019-09-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
6FWI
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BU of 6fwi by Molmil
Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-(1,2-anhydro-carba-mannosamine)
Descriptor: (1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol, ACETATE ION, Glycosyl hydrolase family 71, ...
Authors:Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J.
Deposit date:2018-03-06
Release date:2019-09-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
6FWO
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BU of 6fwo by Molmil
Structure of an E336Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-1,2-anhydro-mannose hydrolyzed by enzyme
Descriptor: (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, ACETATE ION, Glycosyl hydrolase family 71, ...
Authors:Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J.
Deposit date:2018-03-06
Release date:2019-09-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
4RE4
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BU of 4re4 by Molmil
Different transition state conformations for the hydrolysis of beta-mannosides and beta-glucosides in the rice Os7BGlu26 family GH1 beta-mannosidase/beta-glucosidase
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, Beta-mannosidase/beta-glucosidase, ...
Authors:Tankrathok, A, Iglesias-Fernandez, J, Williams, R.J, Hakki, Z, Robinson, R.C, Hrmova, M, Rovira, C, Williams, S.J, Ketudat Cairns, J.R.
Deposit date:2014-09-21
Release date:2015-09-16
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:A Single Glycosidase Harnesses Different Pyranoside Ring Transition State Conformations for Hydrolysis of Mannosides and Glucosides
ACS CATALYSIS, 5, 2015
4RE3
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BU of 4re3 by Molmil
Different transition state conformations for the hydrolysis of beta-mannosides and beta-glucosides in the rice Os7BGlu26 family GH1 beta-mannosidase/beta-glucosidase
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-mannosidase/beta-glucosidase, ...
Authors:Tankrathok, A, Iglesias-Fernandez, J, Williams, R.J, Hakki, Z, Robinson, R.C, Hrmova, M, Rovira, C, Williams, S.J, Ketudat Cairns, J.R.
Deposit date:2014-09-21
Release date:2015-09-16
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:A Single Glycosidase Harnesses Different Pyranoside Ring Transition State Conformations for Hydrolysis of Mannosides and Glucosides
ACS CATALYSIS, 5, 2015
4RE2
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BU of 4re2 by Molmil
Different transition state conformations for the hydrolysis of beta-mannosides and beta-glucosides in the rice Os7BGlu26 family GH1 beta-mannosidase/beta-glucosidase
Descriptor: (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Tankrathok, A, Iglesias-Fernandez, J, Williams, R.J, Hakki, Z, Robinson, R.C, Hrmova, M, Rovira, C, Williams, S.J, Ketudat Cairns, J.R.
Deposit date:2014-09-21
Release date:2015-09-16
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Single Glycosidase Harnesses Different Pyranoside Ring Transition State Conformations for Hydrolysis of Mannosides and Glucosides
ACS CATALYSIS, 5, 2015
6H0B
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BU of 6h0b by Molmil
Crystal structure of the human GalNAc-T4 in complex with UDP, manganese and the diglycopeptide 6.
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-galactopyranose, ALA-THR-GLY-ALA-GLY-ALA-GLY-ALA-GLY-THR-THR-PRO-GLY-PRO-GLY, ...
Authors:de las Rivas, M, Daniel, E.J.P, Coelho, H, Lira-Navarrete, E, Raich, L, Companon, I, Diniz, A, Lagartera, L, Jimenez-Barbero, J, Clausen, H, Rovira, C, Marcelo, F, Corzana, F, Gerken, T.A, Hurtado-Guerrero, R.
Deposit date:2018-07-08
Release date:2018-10-10
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural and Mechanistic Insights into the Catalytic-Domain-Mediated Short-Range Glycosylation Preferences of GalNAc-T4.
ACS Cent Sci, 4, 2018
8QF2
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BU of 8qf2 by Molmil
Beta-L-Arabinofurano-cyclitol Aziridines are Cysteine-directed Broad-spectrum Inhibitors and Activity-based Probes for Retaining Beta-L-arabinofuranosidases
Descriptor: (1~{S},2~{S},3~{S},4~{R})-4-azanyl-3-(hydroxymethyl)cyclopentane-1,2-diol, Non-reducing end beta-L-arabinofuranosidase, ZINC ION
Authors:Borlandelli, V, Offen, W.A, Moroz, O, Nin-Hill, A, McGregor, N, Binkhorst, L, Armstrong, Z, Ishiwata, A, Artola, M, Rovira, C, Davies, G.J, Overkleeft, H.
Deposit date:2023-09-02
Release date:2023-12-13
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:beta-l- Arabino furano-cyclitol Aziridines Are Covalent Broad-Spectrum Inhibitors and Activity-Based Probes for Retaining beta-l-Arabinofuranosidases.
Acs Chem.Biol., 18, 2023
8QF8
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BU of 8qf8 by Molmil
GH146 beta-L-arabinofuranosidase from Bacteroides thetaioatomicron in complex with beta-l-arabinofurano cyclophellitol aziridine
Descriptor: (1~{S},2~{S},3~{S},4~{R})-4-azanyl-3-(hydroxymethyl)cyclopentane-1,2-diol, (1~{S},2~{S},3~{S},4~{S},5~{S})-4-(hydroxymethyl)-6-azabicyclo[3.1.0]hexane-2,3-diol, Glycosyl hydrolase, ...
Authors:Borlandelli, V, Offen, W, Moroz, O.V, Nin-Hill, A, McGregor, N, Binkhorst, L, Armstrong, Z, Ishiwata, A, Artola, M, Rovira, C, Davies, G.J, Overkleeft, H.
Deposit date:2023-09-04
Release date:2023-12-13
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:beta-l- Arabino furano-cyclitol Aziridines Are Covalent Broad-Spectrum Inhibitors and Activity-Based Probes for Retaining beta-l-Arabinofuranosidases.
Acs Chem.Biol., 18, 2023
8P0L
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BU of 8p0l by Molmil
Crystal structure of human O-GlcNAcase in complex with an S-linked CKII peptide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CYSTEINE, Protein O-GlcNAcase, ...
Authors:Males, A, Davies, G.J, Calvelo, M, Alteen, M.G, Vocadlo, D.J, Rovira, C.
Deposit date:2023-05-10
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Human O -GlcNAcase Uses a Preactivated Boat-skew Substrate Conformation for Catalysis. Evidence from X-ray Crystallography and QM/MM Metadynamics.
Acs Catalysis, 13, 2023
8P0P
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BU of 8p0p by Molmil
Crystal structure of AaNGT complexed to UDP-2F-Glucose
Descriptor: Adhesin, URIDINE-5'-DIPHOSPHATE, URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE
Authors:Piniello, B, Macias-Leon, J, Rovira, C, Hurtado-Guerrero, R.
Deposit date:2023-05-10
Release date:2023-09-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase.
Nat Commun, 14, 2023

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