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2UY5
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BU of 2uy5 by Molmil
ScCTS1_kinetin crystal structure
Descriptor: ENDOCHITINASE, N-(FURAN-2-YLMETHYL)-7H-PURIN-6-AMINE
Authors:Hurtado-Guerrero, R, van Aalten, D.M.F.
Deposit date:2007-04-02
Release date:2007-04-24
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of Saccharomyces Cerevisiae Chitinase 1 and Screening-Based Discovery of Potent Inhibitors.
Chem.Biol., 14, 2007
2UY4
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BU of 2uy4 by Molmil
ScCTS1_acetazolamide crystal structure
Descriptor: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, ENDOCHITINASE
Authors:Hurtado-Guerrero, R, van Aalten, D.M.F.
Deposit date:2007-04-02
Release date:2007-04-24
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structure of Saccharomyces Cerevisiae Chitinase 1 and Screening-Based Discovery of Potent Inhibitors.
Chem.Biol., 14, 2007
2UY2
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BU of 2uy2 by Molmil
ScCTS1_apo crystal structure
Descriptor: ENDOCHITINASE, GLYCEROL
Authors:Hurtado-Guerrero, R, Van Aalten, D.M.F.
Deposit date:2007-04-02
Release date:2007-04-24
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of Saccharomyces Cerevisiae Chitinase 1 and Screening-Based Discovery of Potent Inhibitors.
Chem.Biol., 14, 2007
2UY3
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BU of 2uy3 by Molmil
ScCTS1_8-chlorotheophylline crystal structure
Descriptor: 8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE, ENDOCHITINASE
Authors:Hurtado-Guerrero, R, Van Aalten, D.M.F.
Deposit date:2007-04-02
Release date:2007-04-24
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of Saccharomyces Cerevisiae Chitinase 1 and Screening-Based Discovery of Potent Inhibitors.
Chem.Biol., 14, 2007
2VEZ
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BU of 2vez by Molmil
AfGNA1 crystal structure complexed with Acetyl-CoA and Glucose-6P gives new insights into catalysis
Descriptor: 6-O-phosphono-alpha-D-glucopyranose, ACETYL COENZYME *A, PHOSPHATE ION, ...
Authors:Hurtado-Guerrero, R, Raimi, O, Shepherd, S, van Aalten, D.M.F.
Deposit date:2007-10-27
Release date:2009-03-10
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Glucose-6-Phosphate as a Probe for the Glucosamine- 6-Phosphate N-Acetyltransferase Michaelis Complex.
FEBS Lett., 581, 2007
2VXK
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BU of 2vxk by Molmil
Structural comparison between Aspergillus fumigatus and human GNA1
Descriptor: 2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucopyranose, COENZYME A, GLUCOSAMINE 6-PHOSPHATE ACETYLTRANSFERASE, ...
Authors:Hurtado-Guerrero, R, Raimi, O.G, Min, J, Zeng, H, Vallius, L, Shepherd, S, Ibrahim, A.F.M, Wu, H, Plotnikov, A.N, van Aalten, D.M.F.
Deposit date:2008-07-05
Release date:2008-07-15
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural and Kinetic Differences between Human and Aspergillus Fumigatus D-Glucosamine-6- Phosphate N-Acetyltransferase.
Biochem.J., 415, 2008
2WZG
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BU of 2wzg by Molmil
Legionella glucosyltransferase (Lgt1) crystal structure
Descriptor: GLUCOSYLTRANSFERASE, MAGNESIUM ION, URIDINE-5'-DIPHOSPHATE-GLUCOSE
Authors:Hurtado-Guerrero, R, Zusman, T, Pathak, S, Ibrahim, A.F.M, Shepherd, S, Prescott, A, Segal, G, Van Aalten, D.M.F.
Deposit date:2009-11-29
Release date:2009-12-08
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Molecular Mechanism of Elongation Factor 1A Inhibition by a Legionella Pneumophila Glycosyltransferase.
Biochem.J., 426, 2010
2WZF
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BU of 2wzf by Molmil
Legionella pneumophila glucosyltransferase crystal structure
Descriptor: GLUCOSYLTRANSFERASE, MANGANESE (II) ION, URIDINE-5'-DIPHOSPHATE, ...
Authors:Hurtado-Guerrero, R, Zusman, T, Pathak, S, Ibrahim, A.F.M, Shepherd, S, Prescott, A, Segal, G, van Aalten, D.M.F.
Deposit date:2009-11-29
Release date:2009-12-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Molecular Mechanism of Elongation Factor 1A Inhibition by a Legionella Pneumophila Glycosyltransferase.
Biochem.J., 426, 2010
8AY1
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BU of 8ay1 by Molmil
Crystal structure of the C. elegans POFUT2 (CePoFUT2) triple mutant (R298K-R299K-A418C) in complex with the Rattus norvegicus TSR4 single mutant (E10C) from F-spondin
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, GDP-fucose protein O-fucosyltransferase 2,Spondin-1, ...
Authors:Hurtado-Guerrero, R, Merino, P.
Deposit date:2022-09-01
Release date:2022-10-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:The Essential Role of Water Molecules in the Reaction Mechanism of Protein O-Fucosyltransferase 2.
Angew.Chem.Int.Ed.Engl., 61, 2022
5NDF
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BU of 5ndf by Molmil
Small-molecule inhibition of ppGalNAc-Ts selectively reduces mucin-type O-glycosylation
Descriptor: 1,2-ETHANEDIOL, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, MANGANESE (II) ION, ...
Authors:Hurtado-Guerrero, R, De las Rivas, M.
Deposit date:2017-03-08
Release date:2017-11-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The small molecule luteolin inhibits N-acetyl-alpha-galactosaminyltransferases and reduces mucin-type O-glycosylation of amyloid precursor protein.
J. Biol. Chem., 292, 2017
2W61
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Saccharomyces cerevisiae Gas2p apostructure (E176Q mutant)
Descriptor: GLYCOLIPID-ANCHORED SURFACE PROTEIN 2
Authors:Schuettelkopf, A.W, Hurtado-Guerrero, R, van Aalten, D.M.F.
Deposit date:2008-12-16
Release date:2009-02-10
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Molecular Mechanisms of Yeast Cell Wall Glucan Remodeling.
J.Biol.Chem., 284, 2009
2W63
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BU of 2w63 by Molmil
SACCHAROMYCES CEREVISIAE GAS2P IN COMPLEX WITH LAMINARITRIOSE AND LAMINARITETRAOSE
Descriptor: GLYCOLIPID-ANCHORED SURFACE PROTEIN 2, beta-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)-beta-D-glucopyranose
Authors:Schuettelkopf, A.W, Hurtado-Guerrero, R, Van Aalten, D.M.F.
Deposit date:2008-12-16
Release date:2009-01-27
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Molecular Mechanisms of Yeast Cell Wall Glucan Remodeling.
J.Biol.Chem., 284, 2009
2W62
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BU of 2w62 by Molmil
Saccharomyces cerevisiae Gas2p in complex with laminaripentaose
Descriptor: 1,4-BUTANEDIOL, GLYCOLIPID-ANCHORED SURFACE PROTEIN 2, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose
Authors:Schuettelkopf, A.W, Hurtado-Guerrero, R, van Aalten, D.M.F.
Deposit date:2008-12-16
Release date:2009-01-27
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Molecular Mechanisms of Yeast Cell Wall Glucan Remodeling.
J.Biol.Chem., 284, 2009
5FTG
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BU of 5ftg by Molmil
Human choline kinase a1 in complex with compound 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1- yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N- dimethyl-pyridin-4-amine (compound 10a)
Descriptor: 1,2-ETHANEDIOL, 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethyl-pyridin-4-amine, CHOLINE KINASE ALPHA
Authors:Schiaffino-Ortega, S, Baglioni, E, Mariotto, E, Bortolozzi, R, Serran-Aguilera, L, Rios-Marco, P, Carrasco-Jimenez, M.P, Gallo, M.A, Hurtado-Guerrero, R, Marco, C, Basso, G, Viola, G, Entrena, A, Lopez-Cara, L.C.
Deposit date:2016-01-13
Release date:2016-03-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Design, Synthesis, Crystallization and Biological Evaluation of New Symmetrical Biscationic Compounds as Selective Inhibitors of Human Choline Kinase Alpha1 (Chokalpha1)
Sci.Rep., 6, 2016
7Q4I
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BU of 7q4i by Molmil
Crystal structure of DmC1GalT1 in complex with UDP-Mn2+ and the APD-TGalNAc-RP
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, Glycoprotein-N-acetylgalactosamine 3-beta-galactosyltransferase 1, ...
Authors:Gonzalez-Ramirez, A.M, Coelho, H, Companon, I, Grosso, A.S, Yang, Z, Narimatsu, Y, Clausen, H, Marcelo, F, Corzana, F, Hurtado-Guerrero, R.
Deposit date:2021-10-31
Release date:2022-04-13
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural basis for the synthesis of the core 1 structure by C1GalT1.
Nat Commun, 13, 2022
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
5FOE
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BU of 5foe by Molmil
Crystal structure of the C. elegans Protein O-fucosyltransferase 2 (CePOFUT2) double mutant (R298K-R299K) in complex with GDP and the human TSR1 from thrombospondin 1
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, GDP-fucose protein O-fucosyltransferase 2,Thrombospondin-1, ...
Authors:Valero-Gonzalez, J, Leonhard-Melief, C, Lira-Navarrete, E, Jimenez-Oses, G, Hernandez-Ruiz, C, Pallares, M.C, Yruela, I, Vasudevan, D, Lostao, A, Corzana, F, Takeuchi, H, Haltiwanger, R.S, Hurtado-Guerrero, R.
Deposit date:2015-11-19
Release date:2016-01-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:A Proactive Role of Water Molecules in Acceptor Recognition of Thrombospondin Type 1 Repeats by Protein-O-Fucosyltransferase 2
Nat.Chem.Biol., 12, 2016
2XUC
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BU of 2xuc by Molmil
Natural product-guided discovery of a fungal chitinase inhibitor
Descriptor: 1-methyl-3-(N-methylcarbamimidoyl)urea, CHITINASE, CHLORIDE ION, ...
Authors:Rush, C.L, Schuttelkopf, A.W, Hurtado-Guerrero, R, Blair, D.E, Ibrahim, A.F.M, Desvergnes, S, Eggleston, I.M, van Aalten, D.M.F.
Deposit date:2010-10-18
Release date:2010-10-27
Last modified:2019-01-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Natural Product-Guided Discovery of a Fungal Chitinase Inhibitor.
Chem.Biol., 17, 2010
2XVN
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BU of 2xvn by Molmil
A. fumigatus chitinase A1 phenyl-methylguanylurea complex
Descriptor: 1-METHYL-3-(N-PHENYLCARBAMIMIDOYL)UREA, ASPERGILLUS FUMIGATUS CHITINASE A1, CHLORIDE ION
Authors:Rush, C.L, Schuttelkopf, A.W, Hurtado-Guerrero, R, Blair, D.E, Ibrahim, A.F.M, Desvergnes, S, Eggleston, I.M, van Aalten, D.M.F.
Deposit date:2010-10-26
Release date:2010-11-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Natural Product-Guided Discovery of a Fungal Chitinase Inhibitor.
Chem.Biol., 17, 2010
4D0Z
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BU of 4d0z by Molmil
GalNAc-T2 crystal soaked with UDP-5SGalNAc, mEA2 and manganese (Higher resolution dataset)
Descriptor: (2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-5-thio-alpha-D-galactopyranose, ...
Authors:Lira-Navarrete, E, Iglesias-Fernandez, J, Zandberg, W.F, Companon, I, Kong, Y, Corzana, F, Pinto, B.M, Clausen, H, Peregrina, J.M, Vocadlo, D, Rovira, C, Hurtado-Guerrero, R.
Deposit date:2014-04-30
Release date:2014-05-28
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Substrate-Guided Front-Face Reaction Revealed by Combined Structural Snapshots and Metadynamics for the Polypeptide N- Acetylgalactosaminyltransferase 2.
Angew.Chem.Int.Ed.Engl., 53, 2014
4D11
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BU of 4d11 by Molmil
GalNAc-T2 crystal soaked with UDP-5SGalNAc, mEA2 peptide and manganese (Lower resolution dataset)
Descriptor: 2-acetamido-2-deoxy-5-thio-alpha-D-galactopyranose, MANGANESE (II) ION, PEPTIDE, ...
Authors:Lira-Navarrete, E, Iglesias-Fernandez, J, Zandberg, W.F, Companon, I, Kong, Y, Corzana, F, Pinto, B.M, Clausen, H, Peregrina, J.M, Vocadlo, D, Rovira, C, Hurtado-Guerrero, R.
Deposit date:2014-05-01
Release date:2014-05-28
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Substrate-Guided Front-Face Reaction Revealed by Combined Structural Snapshots and Metadynamics for the Polypeptide N- Acetylgalactosaminyltransferase 2.
Angew.Chem.Int.Ed.Engl., 53, 2014
4CG9
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BU of 4cg9 by Molmil
Human choline kinase a1 in complex with compound 12
Descriptor: CHOLINE KINASE ALPHA, N,N-dimethyl-1-[(4-phenylphenyl)methyl]pyridin-1-ium-4-amine
Authors:Rubio-Ruiz, B, Figuerola-Conchas, A, Ramos-Torrecillas, J, Capitan-Canadas, F, Rios-Marco, P, Carrasco, M.P, Gallo, M.A, Espinosa, A, Marco, C, Concepcion, C, Entrena-Guadix, A, Hurtado-Guerrero, R, Conejo-Garcia, A.
Deposit date:2013-11-21
Release date:2014-01-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Discovery of a New Binding Site on Human Choline Kinase A1: Design, Synthesis, Crystallographic Studies and Biological Evaluation of Asymmetrical Bispyridinium Derivatives
J.Med.Chem., 57, 2014
4CGA
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BU of 4cga by Molmil
Human choline kinase a1 in complex with compound 5
Descriptor: CHOLINE KINASE ALPHA, N,N-dimethyl-1-[[4-(2-phenylethyl)phenyl]methyl]pyridin-1-ium-4-amine
Authors:Rubio-Ruiz, B, Figuerola-Conchas, A, Ramos-Torrecillas, J, Capitan-Canadas, F, Rios-Marco, P, Carrasco, M.P, Gallo, M.A, Espinosa, A, Marco, C, Concepcion, C, Entrena-Guadix, A, Hurtado-Guerrero, R, Conejo-Garcia, A.
Deposit date:2013-11-21
Release date:2014-01-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Discovery of a New Binding Site on Human Choline Kinase A1: Design, Synthesis, Crystallographic Studies and Biological Evaluation of Asymmetrical Bispyridinium Derivatives
J.Med.Chem., 57, 2014
7YYK
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BU of 7yyk by Molmil
Crystal structure of the O-fucosylated form of TSRs1-3 from the human thrombospondin 1
Descriptor: 1,2-ETHANEDIOL, Thrombospondin-1, alpha-L-fucopyranose
Authors:Berardinelli, S.J, Eletsky, A, Valero-Gonzalez, J, Ito, A, Manjunath, R, Hurtado-Guerrero, R, Prestegard, J.R, Woods, R.J, Haltiwanger, R.S.
Deposit date:2022-02-18
Release date:2022-05-25
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:O-fucosylation stabilizes the TSR3 motif in thrombospondin-1 by interacting with nearby amino acids and protecting a disulfide bond.
J.Biol.Chem., 298, 2022
6EGS
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BU of 6egs by Molmil
Crystal structure of the GalNAc-T2 F104S mutant in complex with UDP-GalNAc
Descriptor: MANGANESE (II) ION, Polypeptide N-acetylgalactosaminyltransferase 2, URIDINE-DIPHOSPHATE-N-ACETYLGALACTOSAMINE
Authors:de las Rivas, M, Coelho, H, Diniz, A, Lira-Navarrete, E, Jimenez-Barbero, J, Schjoldager, K.T, Bennett, E.P, Vakhrushev, S.Y, Clausen, H, Corzana, F, Marcelo, F, Hurtado-Guerrero, R.
Deposit date:2017-09-12
Release date:2018-04-11
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural Analysis of a GalNAc-T2 Mutant Reveals an Induced-Fit Catalytic Mechanism for GalNAc-Ts.
Chemistry, 24, 2018

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