8P0P
 
 | | 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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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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6YI9
 | | Crystal structure of the rat cytosolic PCK1, acetylated on Lys244 | | Descriptor: | 1,2-ETHANEDIOL, Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | | Authors: | Latorre-Muro, P, Baeza, J, Hurtado-Guerrero, R, Hicks, T, Delso, I, Hernandez-Ruiz, C, Velazquez-Campoy, A, Lawton, A.J, Angulo, J, Denu, J.M, Carrodeguas, J.A. | | Deposit date: | 2020-04-01 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Self-acetylation at the active site of phosphoenolpyruvate carboxykinase (PCK1) controls enzyme activity.
J.Biol.Chem., 296, 2021
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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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6S24
 | | Crystal structure of the TgGalNAc-T3 in complex with UDP, manganese and the peptide 3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ALA-THR-GLY-ALA-GLY-ALA-GLY-ALA-GLY-THR-THR-PRO-GLY-PRO, ... | | Authors: | de las Rivas, M, Daniel, E.J.P, Narimatsu, Y, Companon, I, Kato, K, Hermosilla, P, Thureau, A, Ceballos-Laita, L, Coelho, H, Bernado, P, Marcelo, F, Hansen, L, Lostao, A, Corzana, F, Clausen, H, Gerken, T.A, Hurtado-Guerrero, R. | | Deposit date: | 2019-06-20 | | Release date: | 2019-12-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Molecular basis for fibroblast growth factor 23 O-glycosylation by GalNAc-T3.
Nat.Chem.Biol., 16, 2020
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6S22
 | | Crystal structure of the TgGalNAc-T3 in complex with UDP, manganese and FGF23c | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | de las Rivas, M, Daniel, E.J.P, Narimatsu, Y, Companon, I, Kato, K, Hermosilla, P, Thureau, A, Ceballos-Laita, L, Coelho, H, Bernado, P, Marcelo, F, Hansen, L, Lostao, A, Corzana, F, Clausen, H, Gerken, T.A, Hurtado-Guerrero, R. | | Deposit date: | 2019-06-20 | | Release date: | 2019-12-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Molecular basis for fibroblast growth factor 23 O-glycosylation by GalNAc-T3.
Nat.Chem.Biol., 16, 2020
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5FTG
 | | 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
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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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6FRJ
 | | Crystal structure of scFv-SM3 in complex with APD-SeThrGalNAc-RP | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, APD-SeThr-RP, ... | | Authors: | Companon, I, Castro-Lopez, J, Escudero-Casao, M, Avenoza, A, Busto, J.H, Castillon, S, Jimenez-Barbero, J, Bernardes, G.J, Boutureira, O, Jimenez-Oses, G, Asensio, J.L, Peregrina, J.M, Hurtado-Guerrero, R, Corzana, F. | | Deposit date: | 2018-02-16 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Based Design of Potent Tumor-Associated Antigens: Modulation of Peptide Presentation by Single-Atom O/S or O/Se Substitutions at the Glycosidic Linkage.
J. Am. Chem. Soc., 141, 2019
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5AFV
 | | Pharmacophore-based virtual screening to discover new active compounds for human choline kinase alpha1. | | Descriptor: | 1,2-ETHANEDIOL, 1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium, CHOLINE KINASE ALPHA | | Authors: | Serran-Aguilera, L, Nuti, R, Lopez-Cara, L.C, Gallo Mezo, M.A, Macchiarulo, A, Entrena, A, Hurtado-Guerrero, R. | | Deposit date: | 2015-01-26 | | Release date: | 2015-03-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Pharmacophore-Based Virtual Screening to Discover New Active Compounds for Human Choline Kinase Alpha1
Mol Inform, 34, 2015
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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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5FIH
 | | 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
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5FOE
 | | 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
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5FXC
 | | Crystal structure of glycopeptide 22 in complex with scFv-SM3 | | Descriptor: | 1,2-ETHANEDIOL, GLYCOPEPTIDE, SCFV-SM3 | | Authors: | Rojas-Ocariz, V, Companon, I, Aydillo, C, Castro-Lopez, J, Jimenez-Barbero, J, Hurtado-Guerrero, R, Avenoza, A, Zurbano, M.M, Corzana, F, Busto, J.H, Peregrina, J.M. | | Deposit date: | 2016-02-29 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Design of Alpha-S-Glycopeptides Derived from Muc1 with a Flexible and Solvent Exposed Sugar Moiety
J.Org.Chem., 81, 2016
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5FV9
 | | Crystal structure of GalNAc-T2 in complex with compound 16d | | Descriptor: | 1,2-ETHANEDIOL, GALNAC-T2, GLYCEROL, ... | | Authors: | Ghirardello, M, Rivas, M, Lacetera, A, Delso, I, Lira-Navarrete, E, Tejero, T, Martin-Santamaria, S, Hurtado-Guerrero, R, Merino, P. | | Deposit date: | 2016-02-03 | | Release date: | 2016-03-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Glycomimetics Targeting Glycosyltransferases: Synthetic, Computational and Structural Studies of Less-Polar Conjugates.
Chemistry, 22, 2016
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5FUT
 | | Human choline kinase a1 in complex with compound 4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin- 1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium (compound BR25) | | Descriptor: | 1,2-ETHANEDIOL, 4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin-1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium, CHOLINE KINASE ALPHA | | Authors: | Serran-Aguilera, L, Denton, H, Rubio-Ruiz, B, Lopez-Gutierrez, B, Entrena, A, Izquierdo, L, Smith, T.K, Conejo-Garcia, A, Hurtado-Guerrero, R. | | Deposit date: | 2016-01-29 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Plasmodium Falciparum Choline Kinase Inhibition Leads to a Major Decrease in Phosphatidylethanolamine Causing Parasite Death.
Sci.Rep., 6, 2016
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6EGS
 | | 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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6FZQ
 | | Crystal structure of scFv-SM3 in complex with compound 3 | | Descriptor: | 1,2-ETHANEDIOL, 2-deoxy-2-[(difluoroacetyl)amino]-alpha-D-galactopyranose, Mucin-1, ... | | Authors: | Bermejo, I.A, Usabiaga, I, Companon, I, Castro-Lopez, J, Insausti, A, Fernandez, J.A, Avenoza, A, Busto, J.H, Jimenez-Barbero, J, Asensio, J.L, Jimenez-Oses, G, Peregrina, J.M, Hurtado-Guerrero, R, Cocinero, E.J, Corzana, F. | | Deposit date: | 2018-03-15 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Water Sculpts the Distinctive Shapes and Dynamics of the Tumor-Associated Carbohydrate Tn Antigens: Implications for Their Molecular Recognition.
J.Am.Chem.Soc., 140, 2018
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6FZR
 | | Crystal structure of scFv-SM3 in complex with compound 2 | | Descriptor: | 1,2-ETHANEDIOL, 2-deoxy-2-[(fluoroacetyl)amino]-alpha-D-galactopyranose, Mucin-1, ... | | Authors: | Bermejo, I.A, Usabiaga, I, Companon, I, Castro-Lopez, J, Insausti, A, Fernandez, J.A, Avenoza, A, Busto, J.H, Jimenez-Barbero, J, Asensio, J.L, Jimenez-Oses, G, Peregrina, J.M, Hurtado-Guerrero, R, Cocinero, E.J, Corzana, F. | | Deposit date: | 2018-03-15 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Water Sculpts the Distinctive Shapes and Dynamics of the Tumor-Associated Carbohydrate Tn Antigens: Implications for Their Molecular Recognition.
J.Am.Chem.Soc., 140, 2018
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6G9V
 | | Crystal structure of Aspergillus fumigatus UDP-N-acetylglucosamine pyrophosphorylase(AfUAP1) in complex with UDPGlcNAc, pyrophosphate and Mg2+ | | Descriptor: | MAGNESIUM ION, PYROPHOSPHATE, UDP-N-acetylglucosamine pyrophosphorylase, ... | | Authors: | Raimi, O.G, Hurtado-Guerrero, R, Borodin, V, Urbaniak, M, Ferguson, M, van Aalten, D. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A mechanism-inspired UDP-N-acetylglucosamine pyrophosphorylase inhibitor
RSC Chem. Biol., 2020
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6G9W
 | | Crystal Structure of Aspergillus fumigatus UDP-N-acetylglucosamine pyrophosphorylase in complex with UTP | | Descriptor: | UDP-N-acetylglucosamine pyrophosphorylase, URIDINE 5'-TRIPHOSPHATE | | Authors: | Raimi, O.G, Hurtado-Guerrero, R, Borodin, V, Urbaniak, M, Ferguson, M, van Aalten, D. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A mechanism-inspired UDP-N-acetylglucosamine pyrophosphorylase inhibitor
RSC Chem. Biol., 2020
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6H0B
 | | 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: | 2024-01-17 | | 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
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3ZY5
 | | Crystal structure of POFUT1 in complex with GDP-fucose (crystal-form-I) | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GUANOSINE-5'-DIPHOSPHATE-BETA-L-FUCOPYRANOSE, PUTATIVE GDP-FUCOSE PROTEIN O-FUCOSYLTRANSFERASE 1, ... | | Authors: | Lira-Navarrete, E, Valero-Gonzalez, J, Villanueva, R, Martinez-Julvez, M, Tejero, T, Merino, P, Panjikar, S, Hurtado-Guerrero, R. | | Deposit date: | 2011-08-17 | | Release date: | 2011-09-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structural Insights Into the Mechanism of Protein O-Fucosylation.
Plos One, 6, 2011
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3ZY2
 | | Crystal structure of POFUT1 in complex with GDP (High resolution dataset) | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MANGANESE (II) ION, PUTATIVE GDP-FUCOSE PROTEIN O-FUCOSYLTRANSFERASE 1 | | Authors: | Lira-Navarrete, E, Valero-Gonzalez, J, Villanueva, R, Martinez-Julvez, M, Tejero, T, Merino, P, Panjikar, S, Hurtado-Guerrero, R. | | Deposit date: | 2011-08-17 | | Release date: | 2011-09-14 | | Last modified: | 2011-10-12 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structural Insights Into the Mechanism of Protein O-Fucosylation.
Plos One, 6, 2011
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