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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
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:2024-01-10
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
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:2022-08-10
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
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:2023-11-08
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
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:2023-11-08
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:2023-11-08
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
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:2024-02-14
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
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:2023-08-16
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
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
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
2WVV
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BU of 2wvv by Molmil
Crystal structure of an alpha-L-fucosidase GH29 from Bacteroides thetaiotaomicron
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ALPHA-L-FUCOSIDASE, GLYCEROL, ...
Authors:Lammerts van Bueren, A, Ardevol, A, Fayers-Kerr, J, Luo, B, Zhang, Y, Sollogoub, M, Bleriot, Y, Rovira, C, Davies, G.J.
Deposit date:2009-10-20
Release date:2010-02-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Analysis of the Reaction Coordinate of Alpha-L-Fucosidases: A Combined Structural and Quantum Mechanical Approach
J.Am.Chem.Soc., 132, 2010
2WVS
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BU of 2wvs by Molmil
Crystal structure of an alpha-L-fucosidase GH29 trapped covalent intermediate from Bacteroides thetaiotaomicron in complex with 2- fluoro-fucosyl fluoride using an E288Q mutant
Descriptor: 2-deoxy-2-fluoro-beta-L-fucopyranose, ALPHA-L-FUCOSIDASE, SULFATE ION
Authors:Lammerts van Bueren, A, Ardevol, A, Fayers-Kerr, J, Luo, B, Zhang, Y, Sollogoub, M, Bleriot, Y, Rovira, C, Davies, G.J.
Deposit date:2009-10-20
Release date:2010-02-02
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Analysis of the Reaction Coordinate of Alpha-L-Fucosidases: A Combined Structural and Quantum Mechanical Approach
J.Am.Chem.Soc., 132, 2010
2WVU
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BU of 2wvu by Molmil
Crystal structure of a Michaelis complex of alpha-L-fucosidase GH29 from Bacteroides thetaiotaomicron with the synthetic substrate 4- nitrophenyl-alpha-L-fucose
Descriptor: 4-nitrophenyl 6-deoxy-alpha-L-galactopyranoside, ALPHA-L-FUCOSIDASE, SULFATE ION
Authors:Lammerts van Bueren, A, Ardevol, A, Fayers-Kerr, J, Luo, B, Zhang, Y, Sollogoub, M, Bleriot, Y, Rovira, C, Davies, G.J.
Deposit date:2009-10-20
Release date:2010-02-02
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Analysis of the Reaction Coordinate of Alpha-L-Fucosidases: A Combined Structural and Quantum Mechanical Approach
J.Am.Chem.Soc., 132, 2010
2WVT
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BU of 2wvt by Molmil
Crystal structure of an alpha-L-fucosidase GH29 from Bacteroides thetaiotaomicron in complex with a novel iminosugar fucosidase inhibitor
Descriptor: (2S,3R,5R,6S)-3,4,5-TRIHYDROXY-2,6-BIS(HYDROXYMETHYL)PIPERIDINIUM, ALPHA-L-FUCOSIDASE, GLYCEROL, ...
Authors:Lammerts van Bueren, A, Ardevol, A, Fayers-Kerr, J, Luo, B, Zhang, Y, Sollogoub, M, Bleriot, Y, Rovira, C, Davies, G.J.
Deposit date:2009-10-20
Release date:2010-02-02
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Analysis of the Reaction Coordinate of Alpha-L-Fucosidases: A Combined Structural and Quantum Mechanical Approach.
J.Am.Chem.Soc., 132, 2010
5AGD
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BU of 5agd by Molmil
An inactive (D125N) variant of the catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with alpha-1,6-mannopentaose
Descriptor: ALPHA-1,6-MANNANASE, alpha-D-mannopyranose, alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose
Authors:Thompson, A.J, Speciale, G, Iglesias-Fernandez, J, Hakki, Z, Belz, T, Cartmell, A, Spears, R.J, Chandler, E, Temple, M.J, Stepper, J, Gilbert, H.J, Rovira, C, Williams, S.J, Davies, G.J.
Deposit date:2015-01-29
Release date:2015-03-25
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.2 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
5AJN
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BU of 5ajn by Molmil
Crystal structure of the inactive form of GalNAc-T2 in complex with the glycopeptide MUC5AC-Cys13
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, MUCIN, ...
Authors:Lira-Navarrete, E, delasRivas, M, Companon, I, Pallares, M.C, Kong, Y, Iglesias-Fernandez, J, Bernardes, G.J.L, Peregrina, J.M, Rovira, C, Bernado, P, Bruscolini, P, Clausen, H, Lostao, A, Corzana, F, Hurtado-Guerrero, R.
Deposit date:2015-02-26
Release date:2015-03-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Dynamic Interplay between Catalytic and Lectin Domains of Galnac-Transferases Modulates Protein O-Glycosylation.
Nat.Commun., 6, 2015
5AJP
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BU of 5ajp by Molmil
Crystal structure of the active form of GalNAc-T2 in complex with UDP and the glycopeptide MUC5AC-13
Descriptor: 2-acetamido-2-deoxy-alpha-D-galactopyranose, MANGANESE (II) ION, MUCIN, ...
Authors:Lira-Navarrete, E, delasRivas, M, Companon, I, Pallares, M.C, Kong, Y, Iglesias-Fernandez, J, Bernardes, G.J.L, Peregrina, J.M, Rovira, C, Bernado, P, Bruscolini, P, Clausen, H, Lostao, A, Corzana, F, Hurtado-Guerrero, R.
Deposit date:2015-02-26
Release date:2015-03-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Dynamic Interplay between Catalytic and Lectin Domains of Galnac-Transferases Modulates Protein O-Glycosylation.
Nat.Commun., 6, 2015
5AJO
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BU of 5ajo by Molmil
Crystal structure of the inactive form of GalNAc-T2 in complex with the glycopeptide MUC5AC-3,13
Descriptor: 2-acetamido-2-deoxy-alpha-D-galactopyranose, MUCIN, POLYPEPTIDE N-ACETYLGALACTOSAMINYLTRANSFERASE 2, ...
Authors:Lira-Navarrete, E, delasRivas, M, Companon, I, Pallares, M.C, Kong, Y, Iglesias-Fernandez, J, Bernardes, G.J.L, Peregrina, J.M, Rovira, C, Bernado, P, Bruscolini, P, Clausen, H, Lostao, A, Corzana, F, Hurtado-Guerrero, R.
Deposit date:2015-02-26
Release date:2015-03-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Dynamic Interplay between Catalytic and Lectin Domains of Galnac-Transferases Modulates Protein O-Glycosylation.
Nat.Commun., 6, 2015
6SXR
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BU of 6sxr by Molmil
E221Q mutant of GH54 a-l-arabinofuranosidase soaked with 4-nitrophenyl a-l-arabinofuranoside
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:McGregor, N.G.S, Davies, G.J, Nin-Hill, A, Rovira, C.
Deposit date:2019-09-26
Release date:2020-02-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Rational Design of Mechanism-Based Inhibitors and Activity-Based Probes for the Identification of Retaining alpha-l-Arabinofuranosidases.
J.Am.Chem.Soc., 142, 2020
6SXS
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BU of 6sxs by Molmil
GH54 a-l-arabinofuranosidase soaked with cyclic sulfate inhibitor
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:McGregor, N.G.S, Davies, G.J, Nin-Hill, A, Rovira, C.
Deposit date:2019-09-26
Release date:2020-02-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.859 Å)
Cite:Rational Design of Mechanism-Based Inhibitors and Activity-Based Probes for the Identification of Retaining alpha-l-Arabinofuranosidases.
J.Am.Chem.Soc., 142, 2020
6SXT
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BU of 6sxt by Molmil
GH54 a-l-arabinofuranosidase soaked with aziridine inhibitor
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:McGregor, N.G.S, Davies, G.J, Nin-Hill, A, Rovira, C.
Deposit date:2019-09-26
Release date:2020-02-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.466 Å)
Cite:Rational Design of Mechanism-Based Inhibitors and Activity-Based Probes for the Identification of Retaining alpha-l-Arabinofuranosidases.
J.Am.Chem.Soc., 142, 2020
8P0O
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BU of 8p0o by Molmil
Crystal structure of AaNGT complexed to UDP-Gal
Descriptor: 1,2-ETHANEDIOL, Adhesin, GALACTOSE-URIDINE-5'-DIPHOSPHATE
Authors:Pinello, 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 (1.76 Å)
Cite:Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase.
Nat Commun, 14, 2023
8P0Q
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BU of 8p0q by Molmil
Crystal structure of AaNGT complexed to UDP and a peptide
Descriptor: Adhesin, PHE-GLY-ASN-TRP-THR-THR, URIDINE-5'-DIPHOSPHATE
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 (2.8 Å)
Cite:Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase.
Nat Commun, 14, 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
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
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

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