4D0Z
| 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
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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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4CG8
| Human choline kinase a1 in complex with compound 14 | Descriptor: | 1-benzyl-4-(dimethylamino)pyridinium, 4-[(4-chlorophenyl)(methyl)amino]-1-{4-[4-(4-{[4-(dimethylamino)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium, CHOLINE KINASE ALPHA | Authors: | Rubio-Ruiz, B, Figuerola-Conchas, A, 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 (1.75 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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5NDX
| 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 | Last modified: | 2024-05-01 | 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
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5NQA
| 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
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5OAW
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5OA6
| Crystal structure of ScGas2 in complex with compound 12 | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2, ... | Authors: | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-21 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5O9O
| Crystal structure of ScGas2 in complex with compound 7. | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(naphthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2 | Authors: | Delso, I, Valero-Gonzalez, J, Fang, W, Gomollon-Bel, F, Castro-Lopez, J, Navratilova, I, van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-19 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5O9Y
| Crystal structure of ScGas2 in complex with compound 11 | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-pyridin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2, ... | Authors: | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-20 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5O9Q
| Crystal structure of ScGas2 in complex with compound 6 | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,3-beta-glucanosyltransferase GAS2, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose | Authors: | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-20 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5O9X
| Crystal structure of Aspergillus fumigatus N-acetylphosphoglucosamine mutate S69A in complex with glucose1,6bisphosphate | Descriptor: | 1,6-di-O-phosphono-alpha-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | Authors: | Raimi, O.G, Hurtado-Guerrero, R. | Deposit date: | 2017-06-20 | Release date: | 2018-07-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Evidence for substrate-assisted catalysis inN-acetylphosphoglucosamine mutase. Biochem. J., 475, 2018
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5OA2
| Crystal structure of ScGas2 in complex with compound 8 | Descriptor: | 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2, SULFATE ION, ... | Authors: | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-20 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5O9P
| Crystal structure of Gas2 in complex with compound 10 | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2 | Authors: | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-19 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5O9R
| Crystal structure of ScGas2 in complex with compound 9 | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2, ... | Authors: | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-20 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5OWP
| Crystal structure of glycopeptide "GVTSAfPDT*RPAP" in complex with scFv-SM3 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE, ... | Authors: | Bermejo, I.A, Albuquerque, I.S, Somovilla, V.J, Martinez-Saez, N, Castro-Lopez, J, Garcia-Martin, F, Hinou, H, Nishimura, S, Jimenez-Barbero, J, Asensio, J.L, Avenoza, A, Busto, J.H, Hurtado-Guerrero, R, Peregrina, J.M, Bernardes, G.J, Corzana, F. | Deposit date: | 2017-09-02 | Release date: | 2017-12-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The Use of Fluoroproline in MUC1 Antigen Enables Efficient Detection of Antibodies in Patients with Prostate Cancer. J. Am. Chem. Soc., 139, 2017
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2JLB
| Xanthomonas campestris putative OGT (XCC0866), complex with UDP- GlcNAc phosphonate analogue | Descriptor: | CHLORIDE ION, MANGANESE (II) ION, URIDINE-DIPHOSPHATE-METHYLENE-N-ACETYL-GLUCOSAMINE, ... | Authors: | Schuettelkopf, A.W, Clarke, A.J, van Aalten, D.M.F. | Deposit date: | 2008-09-07 | Release date: | 2008-11-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Insights Into Mechanism and Specificity of O-Glcnac Transferase. Embo J., 27, 2008
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6TN3
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4BMA
| structural of Aspergillus fumigatus UDP-N-acetylglucosamine pyrophosphorylase | Descriptor: | GLYCEROL, UDP-N-ACETYLGLUCOSAMINE PYROPHOSPHORYLASE | Authors: | Fang, W, Raimi, O.G, HurtadoGuerrero, R, vanAalten, D.M.F. | Deposit date: | 2013-05-07 | Release date: | 2013-05-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Genetic and Structural Validation of Aspergillus Fumigatus Udp-N-Acetylglucosamine Pyrophosphorylase as an Antifungal Target. Mol.Microbiol., 89, 2013
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6IBU
| Apo Crh5 transglycosylase | Descriptor: | GLYCEROL, Probable glycosidase crf1 | Authors: | Bartual, S.G, Fang, W, van Aalten, D.M.F. | Deposit date: | 2018-11-30 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Mechanisms of redundancy and specificity of the Aspergillus fumigatus Crh transglycosylases. Nat Commun, 10, 2019
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6IBW
| Crh5 transglycosylase in complex with NAG | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Probable glycosidase crf1 | Authors: | Fang, W, Bartual, S.G, van Aalten, D.M.F. | Deposit date: | 2018-12-01 | Release date: | 2019-02-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Mechanisms of redundancy and specificity of the Aspergillus fumigatus Crh transglycosylases. Nat Commun, 10, 2019
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2XWX
| Vibrio cholerae colonization factor GbpA crystal structure | Descriptor: | GLCNAC-BINDING PROTEIN A | Authors: | Wong, E, Vaaje-Kolstad, G, Ghosh, A, Guerrero, R.H, Konarev, P.V, Ibrahim, A.F.M, Svergun, D.I, Eijsink, V.G.H, Chatterjee, N.S, van Aalten, D.M.F. | Deposit date: | 2010-11-06 | Release date: | 2011-11-16 | Last modified: | 2015-04-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Vibrio Cholerae Colonization Factor Gbpa Possesses a Modular Structure that Governs Binding to Different Host Surfaces. Plos Pathog., 8, 2012
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2XVP
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5H60
| Structure of Transferase mutant-C23S,C199S | Descriptor: | MANGANESE (II) ION, Transferase, URIDINE-5'-DIPHOSPHATE | Authors: | Park, J.B, Yoo, Y, Kim, J. | Deposit date: | 2016-11-10 | Release date: | 2017-12-20 | Last modified: | 2018-10-31 | Method: | X-RAY DIFFRACTION (3.64 Å) | Cite: | Structural basis for arginine glycosylation of host substrates by bacterial effector proteins. Nat Commun, 9, 2018
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5H61
| Structure of Transferase mutant-C23S,C199S | Descriptor: | Transferase | Authors: | Park, J.B, Yoo, Y, Kim, J. | Deposit date: | 2016-11-10 | Release date: | 2017-12-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Structural basis for arginine glycosylation of host substrates by bacterial effector proteins. Nat Commun, 9, 2018
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