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6TKV
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BU of 6tkv by Molmil
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
5N7B
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BU of 5n7b by Molmil
Understanding the singular conformational landscape of the Tn antigens: Sulfur-for- oxygen substitution in the glycosidic linkage provides new insights into molecular recognition by an antibody
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, APD(CG6)RP(NH2) peptide, ...
Authors:Companon, I, Martinez-Saez, N, Castro-Lopez, J, Jimenez-Barbero, J, Bernardes, G.J.L, Busto, J.H, Avenoza, A, Jimenez-Oses, G, Hurtado-Guerrero, R, Peregrina, J.M, Corzana, F.
Deposit date:2017-02-20
Release date:2018-06-27
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.7 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
6YI9
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BU of 6yi9 by Molmil
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
7A04
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BU of 7a04 by Molmil
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
7A06
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BU of 7a06 by Molmil
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
6S24
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BU of 6s24 by Molmil
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
6S22
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BU of 6s22 by Molmil
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
6TNP
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BU of 6tnp by Molmil
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
5AFV
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BU of 5afv by Molmil
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
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
6FRJ
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BU of 6frj by Molmil
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
5LJI
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BU of 5lji by Molmil
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
5LJL
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BU of 5ljl by Molmil
Streptococcus pneumonia TIGR4 flavodoxin: structural and biophysical characterization of a novel drug target
Descriptor: Flavodoxin, PHOSPHATE ION
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:2024-01-10
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Streptococcus pneumoniae TIGR4 Flavodoxin: Structural and Biophysical Characterization of a Novel Drug Target.
Plos One, 11, 2016
5NDX
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BU of 5ndx by Molmil
The bacterial orthologue of Human a-L-iduronidase does not need N-glycan post-translational modifications to be catalytically competent: Crystallography and QM/MM insights into Mucopolysaccharidosis I
Descriptor: (2~{R},3~{S},4~{S},5~{R},6~{S})-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid, Glycosyl hydrolase, SULFATE ION
Authors:Raich, L, Valero-Gonzalez, J, Castro-Lopez, J, Millan, C, Jimenez-Garcia, M.J, Nieto, P, Uson, I, Hurtado-Guerrero, R, Rovira, C.
Deposit date:2017-03-09
Release date:2018-07-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The bacterial orthologue of Human a-L-iduronidase does not need N-glycan post-translational modifications to be catalytically competent: Crystallography and QM/MM insights into Mucopolysaccharidosis I.
To Be Published
5NQA
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BU of 5nqa by Molmil
Crystal structure of GalNAc-T4 in complex with the monoglycopeptide 3
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-galactopyranose, GLYCEROL, ...
Authors:de las Rivas, M, Lira-Navarrete, E, Daniel, E.J.P, Companon, I, Coelho, H, Diniz, A, Jimenez-Barbero, J, Peregrina, J.M, Clausen, H, Corzana, F, Marcelo, F, Jimenez-Oses, G, Gerken, T.A, Hurtado-Guerrero, R.
Deposit date:2017-04-19
Release date:2017-12-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The interdomain flexible linker of the polypeptide GalNAc transferases dictates their long-range glycosylation preferences.
Nat Commun, 8, 2017
6TGG
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BU of 6tgg by Molmil
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
5FXC
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BU of 5fxc by Molmil
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
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
5FV9
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BU of 5fv9 by Molmil
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
5FUT
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BU of 5fut by Molmil
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
5A2L
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BU of 5a2l by Molmil
Crystal structure of scFv-SM3 in complex with APD-CGalNAc-RP
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, MODIFIED ANTIGEN TN, ...
Authors:Martinez-Saez, N, Castro-Lopez, J, Valero-Gonzalez, J, Madariaga, D, Companon, I, Somovilla, V.J, Salvado, M, Asensio, J.L, Jimenez-Barbero, J, Avenoza, A, Busto, J.H, Bernardes, G.J.L, Peregrina, J.M, Hurtado-Guerrero, R, Corzana, F.
Deposit date:2015-05-20
Release date:2015-06-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Deciphering the Non-Equivalence of Serine and Threonine O-Glycosylation Points: Implications for Molecular Recognition of the Tn Antigen by an Anti-Muc1 Antibody.
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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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
5A2K
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BU of 5a2k by Molmil
Crystal structure of scFv-SM3 in complex with APD-TGalNAc-RP
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, ANTIGEN TN, ...
Authors:Martinez-Saez, N, Castro-Lopez, J, Valero-Gonzalez, J, Madariaga, D, Companon, I, Somovilla, V.J, Salvado, M, Asensio, J.L, Jimenez-Barbero, J, Avenoza, A, Busto, J.H, Bernardes, G.J.L, Peregrina, J.M, Hurtado-Guerrero, R, Corzana, F.
Deposit date:2015-05-20
Release date:2015-06-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Deciphering the Non-Equivalence of Serine and Threonine O-Glycosylation Points: Implications for Molecular Recognition of the Tn Antigen by an Anti-Muc1 Antibody.
Angew.Chem.Int.Ed.Engl., 54, 2015

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PDB entries from 2024-04-24

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