8AY1
 
 | | 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
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2UY5
 | | 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
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2VEZ
 | | 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
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2UY2
 | | 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
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2UY4
 | | 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
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2UY3
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2VXK
 | | 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
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5NDF
 | | 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
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2WZF
 | | 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
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2WZG
 | | 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
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5LJI
 | | Streptococcus pneumonia TIGR4 flavodoxin: structural and biophysical characterization of a novel drug target | | Descriptor: | CALCIUM ION, FLAVIN MONONUCLEOTIDE, Flavodoxin | | Authors: | Rodriguez-Cardenas, A, Rojas, A.L, Velazquez-Campoy, A, Hurtado-Guerrero, R, Sancho, J. | | Deposit date: | 2016-07-18 | | Release date: | 2016-08-31 | | Last modified: | 2016-09-28 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Streptococcus pneumoniae TIGR4 Flavodoxin: Structural and Biophysical Characterization of a Novel Drug Target.
Plos One, 11, 2016
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6TNP
 | | Crystal structure of the ScFv-5E5 in complex with a Tn glycopeptide | | Descriptor: | (2~{S})-~{N}-[2-[[(2~{S})-1-[[(2~{S},3~{R})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-[[(2~{S})-1-[(2~{S})-2-aminocarbonylpyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-1-[(2~{S})-2-azanylpropanoyl]pyrrolidine-2-carboxamide, Heavy chain of our ScFv-5E5, Light chain of our ScFv-5E5 | | Authors: | Macias-Leon, J, Corzana, F, Hurtado-Guerrero, R. | | Deposit date: | 2019-12-09 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural characterization of an unprecedented lectin-like antitumoral anti-MUC1 antibody.
Chem.Commun.(Camb.), 56, 2020
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6TKV
 | | Crystal structure of the human FUT8 in complex with GDP and a biantennary complex N-glycan | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-(1,6)-fucosyltransferase, GLYCEROL, ... | | Authors: | Garcia-Garcia, A, Ceballos-Laita, L, Serna, L, Artschwager, R, Reichardt, N.C, Corzana, F, Hurtado-Guerrero, R. | | Deposit date: | 2019-11-29 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural basis for substrate specificity and catalysis of alpha 1,6-fucosyltransferase.
Nat Commun, 11, 2020
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4D11
 | | 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
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4CG9
 | | 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
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4CGA
 | | 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
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6TGG
 | | scFv-1SM3 in complex with glycopeptide containing an sp2-imino sugar | | Descriptor: | 1,2-ETHANEDIOL, Mucin-1, ScFv_SM3, ... | | Authors: | Bermejo, I.A, Navo, C.D, Castro-Lopez, J, Samchez-Fernandez, E.M, Guerreiro, A, Avenoza, A, Busto, J.H, Garcia-Martin, F, Nishimura, S.I, Garcia-Fernandez, J.M, Ortiz-Mellet, C, Bernardes, G.J.L, Hurtado-Guerrero, R, Peregrina, J.M, Corzana, F. | | Deposit date: | 2019-11-15 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis, conformational analysis and in vivo assays of an anti-cancer vaccine that features an unnatural antigen based on an sp 2 -iminosugar fragment.
Chem Sci, 11, 2020
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8AXH
 | | Crystal structure of a MUC1-like glycopeptide containing the unnatural L-4-hydroxynorvaline in complex with scFv-SM3 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, Mucin-1 subunit alpha, ... | | Authors: | Bermejo, I, Corzana, F, Hurtado-Guerrero, R. | | Deposit date: | 2022-08-31 | | Release date: | 2023-08-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Guided Approach for the Development of MUC1-Glycopeptide-Based Cancer Vaccines with Predictable Responses.
Jacs Au, 4, 2024
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7Q4I
 | | 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
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7A04
 | | Structure of human CKa1 in complex with compound b | | Descriptor: | 1,2-ETHANEDIOL, 1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium, Choline kinase alpha | | Authors: | Serran-Aguilera, L, Mariotto, E, Rubbini, G, Castro Navas, F.C, Marco, C, Carrasco-Jimenez, M.P, Ballarotto, M, Macchiarulo, A, Hurtado-Guerrero, R, Viola, G, Lopez-Cara, L.C. | | Deposit date: | 2020-08-06 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism.
Eur.J.Med.Chem., 207, 2020
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7A06
 | | Structure of human CKa1 in complex with compound o | | Descriptor: | 1,2-ETHANEDIOL, 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine, Choline kinase alpha | | Authors: | Serran-Aguilera, L, Mariotto, E, Rubbini, G, Castro Navas, F.C, Marco, C, Carrasco-Jimenez, M.P, Ballarotto, M, Macchiarulo, A, Hurtado-Guerrero, R, Viola, G, Lopez-Cara, L.C. | | Deposit date: | 2020-08-06 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism.
Eur.J.Med.Chem., 207, 2020
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7YYK
 | | 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
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7YX8
 | | 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
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2W61
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2W63
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