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3ZY6
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BU of 3zy6 by Molmil
Crystal structure of POFUT1 in complex with GDP-fucose (crystal-form-II)
Descriptor: 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 (1.91 Å)
Cite:Structural Insights Into the Mechanism of Protein O-Fucosylation.
Plos One, 6, 2011
3ZY3
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BU of 3zy3 by Molmil
Crystal structure of POFUT1 in complex with GDP (crystal-form-III)
Descriptor: GUANOSINE-5'-DIPHOSPHATE, PUTATIVE GDP-FUCOSE PROTEIN O-FUCOSYLTRANSFERASE 1, SULFATE ION
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 (1.86 Å)
Cite:Structural Insights Into the Mechanism of Protein O-Fucosylation.
Plos One, 6, 2011
4ANP
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BU of 4anp by Molmil
Crystal structure of human phenylalanine hydroxylase in complex with a pharmacological chaperone
Descriptor: 5,6-DIMETHYL-3-(4-METHYL-2-PYRIDINYL)-2-THIOXO-2,3-DIHYDROTHIENO[2,3- D]PYRIMIDIN-4(1H)-ONE, FE (III) ION, PHENYLALANINE-4-HYDROXYLASE
Authors:Torreblanca, R, Lira-Navarrete, E, Sancho, J, Hurtado-Guerrero, R.
Deposit date:2012-03-21
Release date:2012-04-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Structural and Mechanistic Basis of the Interaction between a Pharmacological Chaperone and Human Phenylalanine Hydroxylase.
Chembiochem, 13, 2012
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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BU of 5ajp by Molmil
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
5A2I
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BU of 5a2i by Molmil
Crystal structure of scFv-SM3 in complex with APD-SGalNAc-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 (1.88 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
5AJO
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BU of 5ajo by Molmil
Crystal structure of the inactive form of GalNAc-T2 in complex with the glycopeptide MUC5AC-3,13
Descriptor: 2-acetamido-2-deoxy-alpha-D-galactopyranose, MUCIN, POLYPEPTIDE N-ACETYLGALACTOSAMINYLTRANSFERASE 2, ...
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 (1.48 Å)
Cite:Dynamic Interplay between Catalytic and Lectin Domains of Galnac-Transferases Modulates Protein O-Glycosylation.
Nat.Commun., 6, 2015
5A2J
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BU of 5a2j by Molmil
Crystal structure of scFv-SM3 in complex with the naked peptide APDTRP
Descriptor: 1,2-ETHANEDIOL, SCFV-SM3, THE NAKED PEPTIDE APDTRP
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 (1.65 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
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
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
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
4BR3
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BU of 4br3 by Molmil
Determination of potential scaffolds for human choline kinase alpha 1 by chemical deconvolution studies
Descriptor: 1-((4'-((6-amino-3H-purin-3-yl)methyl)biphenyl-4-yl)methyl)-4-(dimethylamino)pyridinium, 3-benzyladenine, CHOLINE KINASE ALPHA, ...
Authors:Sahun-Roncero, M, Rubio-Ruiz, B, Conejo-Garcia, A, Velazquez-Campoy, A, Entrena, A, Hurtado-Guerrero, R.
Deposit date:2013-06-03
Release date:2013-06-19
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Determination of Potential Scaffolds for Human Choline Kinase Alpha 1 by Chemical Deconvolution Studies
Chembiochem, 14, 2013
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
4D69
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BU of 4d69 by Molmil
SOYBEAN AGGLUTININ FROM GLYCINE MAX IN COMPLEX WITH THE ANTIGEN Tn
Descriptor: 2-acetamido-2-deoxy-alpha-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, LECTIN, ...
Authors:Madariaga, D, Martinez-Saez, N, Somovilla, V.J, Coelho, H, Valero-Gonzalez, J, Castro-Lopez, J, Asensio, J.L, Jimenez-Barbero, J, Busto, J.H, Avenoza, A, Marcelo, F, Hurtado-Guerrero, R, Corzana, F, Peregrina, J.M.
Deposit date:2014-11-10
Release date:2014-11-19
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Detection of Tumor-Associated Glycopeptides by Lectins: The Peptide Context Modulates Carbohydrate Recognition.
Acs Chem.Biol., 10, 2015
4D0T
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BU of 4d0t by Molmil
GalNAc-T2 crystal soaked with UDP-GalNAc, EA2 peptide and manganese
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-galactopyranose, MANGANESE (II) ION, ...
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 (2.45 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
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
4CG8
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BU of 4cg8 by Molmil
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
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
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
3ZC3
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BU of 3zc3 by Molmil
FERREDOXIN-NADP REDUCTASE (MUTATION S80A) COMPLEXED WITH NADP BY COCRYSTALLIZATION
Descriptor: FERREDOXIN-NADP REDUCTASE, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
Authors:Martinez-Julvez, M, Hurtado-Guerrero, R, Herguedas, B, Sanchez-Azqueta, A, Hervas, M, Navarro, J.A, Medina, M.
Deposit date:2012-11-15
Release date:2013-11-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A Hydrogen Bond Network in the Active Site of Anabaena Ferredoxin-Nadp(+) Reductase Modulates its Catalytic Efficiency.
Biochim.Biophys.Acta, 1837, 2013

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