7OOK
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![BU of 7ook by Molmil](/molmil-images/mine/7ook) | Bacteriophage PRD1 Major Capsid Protein P3 in complex with CPZ | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine, CHLORIDE ION, ... | Authors: | Duyvesteyn, H.M.E, Peccati, F, Martinez-Castillo, A, Jimenez-Oses, G, Oksanen, H.M, Stuart, D.I, Abrescia, N.G.A. | Deposit date: | 2021-05-27 | Release date: | 2022-06-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Bacteriophage PRD1 as a nanoscaffold for drug loading Nanoscale, 13, 2021
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5FOE
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![BU of 5foe by Molmil](/molmil-images/mine/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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5NQA
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![BU of 5nqa by Molmil](/molmil-images/mine/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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5N7B
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![BU of 5n7b by Molmil](/molmil-images/mine/5n7b) | 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
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6FRJ
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![BU of 6frj by Molmil](/molmil-images/mine/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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6FZQ
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![BU of 6fzq by Molmil](/molmil-images/mine/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
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![BU of 6fzr by Molmil](/molmil-images/mine/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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4LCM
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![BU of 4lcm by Molmil](/molmil-images/mine/4lcm) | Simvastatin Synthase (LOVD), from Aspergillus Terreus, LovD9 mutant (simh9014) | Descriptor: | Transesterase | Authors: | Gao, X, Sawaya, M.R, Yeates, T.O, Tang, Y. | Deposit date: | 2013-06-21 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | The role of distant mutations and allosteric regulation on LovD active site dynamics. Nat.Chem.Biol., 10, 2014
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4LCL
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![BU of 4lcl by Molmil](/molmil-images/mine/4lcl) | Simvastatin Synthase (LOVD), from Aspergillus Terreus, LovD6 mutant (simh6208) | Descriptor: | ISOPROPYL ALCOHOL, Transesterase | Authors: | Gao, X, Sawaya, M.R, Yeates, T.O, Tang, Y. | Deposit date: | 2013-06-21 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The role of distant mutations and allosteric regulation on LovD active site dynamics. Nat.Chem.Biol., 10, 2014
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6XWL
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![BU of 6xwl by Molmil](/molmil-images/mine/6xwl) | Cystathionine beta-synthase from Toxoplasma gondii | Descriptor: | Cystathionine beta-synthase, PYRIDOXAL-5'-PHOSPHATE | Authors: | Fernandez-Rodriguez, C, Oyenarte, I, Conter, C, Gonzalez-Recio, I, Quintana, I, Martinez-Chantar, M, Astegno, A, Martinez-Cruz, L.A. | Deposit date: | 2020-01-23 | Release date: | 2021-02-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.201 Å) | Cite: | Structural insight into the unique conformation of cystathionine beta-synthase from Toxoplasma gondii . Comput Struct Biotechnol J, 19, 2021
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6MPZ
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![BU of 6mpz by Molmil](/molmil-images/mine/6mpz) | Crystal structure of a double glycine motif protease from AMS/PCAT transporter in complex with the leader peptide | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE, Double Glycine Motif Protease domain from AMS/PCAT Transporter, peptide aldehyde inhibitor 1 based on the ProcA2.8 leader peptide | Authors: | Dong, S.-H, Nair, S.K. | Deposit date: | 2018-10-09 | Release date: | 2019-02-06 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Insights into AMS/PCAT transporters from biochemical and structural characterization of a double Glycine motif protease. Elife, 8, 2019
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8AGQ
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![BU of 8agq by Molmil](/molmil-images/mine/8agq) | Crystal structure of anthocyanin-related GSTF8 from Populus trichocarpa in complex with (-)-catechin and glutathione | Descriptor: | (2~{S},3~{R})-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2~{H}-chromene-3,5,7-triol, GLUTATHIONE, Glutathione transferase, ... | Authors: | Eichenberger, M, Hueppi, S, Schwander, T, Mittl, P, Buller, M.R. | Deposit date: | 2022-07-20 | Release date: | 2023-08-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.093 Å) | Cite: | The catalytic role of glutathione transferases in heterologous anthocyanin biosynthesis. Nat Catal, 6, 2023
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8U5A
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![BU of 8u5a by Molmil](/molmil-images/mine/8u5a) | Improving protein expression, stability, and function with ProteinMPNN | Descriptor: | Designed myoglobin, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Kalvet, I, Bera, A.K, Baker, D. | Deposit date: | 2023-09-12 | Release date: | 2024-01-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Improving Protein Expression, Stability, and Function with ProteinMPNN. J.Am.Chem.Soc., 146, 2024
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6ZS7
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![BU of 6zs7 by Molmil](/molmil-images/mine/6zs7) | Crystal structure of delta466-491 cystathionine beta-synthase from Toxoplasma gondii with L-cysteine | Descriptor: | 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, Cystathionine beta-synthase | Authors: | Fernandez-Rodriguez, C, Oyenarte, I, Conter, C, Gonzalez-Recio, I, Quintana, I, Martinez-Chantar, M, Astegno, A, Martinez-Cruz, L.A. | Deposit date: | 2020-07-15 | Release date: | 2021-07-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural insight into the unique conformation of cystathionine beta-synthase from Toxoplasma gondii . Comput Struct Biotechnol J, 19, 2021
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7BWW
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![BU of 7bww by Molmil](/molmil-images/mine/7bww) | Structure of the engineered metallo-Diels-Alderase DA7 W16S | Descriptor: | ACETIC ACID, BENZOIC ACID, DI(HYDROXYETHYL)ETHER, ... | Authors: | Basler, S, Mori, T, Hilvert, D. | Deposit date: | 2020-04-16 | Release date: | 2021-04-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Efficient Lewis acid catalysis of an abiological reaction in a de novo protein scaffold. Nat.Chem., 13, 2021
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6C0G
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![BU of 6c0g by Molmil](/molmil-images/mine/6c0g) | |
6C0Y
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![BU of 6c0y by Molmil](/molmil-images/mine/6c0y) | |
6C0H
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![BU of 6c0h by Molmil](/molmil-images/mine/6c0h) | |
7QUI
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![BU of 7qui by Molmil](/molmil-images/mine/7qui) | Crystal structure of the N-terminal domain of Siglec-8 in complex with sulfonamide sialoside analogue | Descriptor: | (2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-4-yl]oxy-6-[(1~{R},2~{R})-3-(naphthalen-2-ylsulfonylamino)-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid, Sialic acid-binding Ig-like lectin 8 | Authors: | Lenza, M.P, Oyenarte, I, Atxabal, U, Nycholat, C, Franconetti, A, Quintana, J.I, Delgado, S, Unione, L, Paulson, J, Jimenez-Barbero, J, Ereno-Orbea, J. | Deposit date: | 2022-01-18 | Release date: | 2023-01-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.352 Å) | Cite: | Structures of the Inhibitory Receptor Siglec-8 in Complex with a High-Affinity Sialoside Analogue and a Therapeutic Antibody. Jacs Au, 3, 2023
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7QU6
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![BU of 7qu6 by Molmil](/molmil-images/mine/7qu6) | Crystal structure of the N-terminal domain of Siglec-8 | Descriptor: | Sialic acid-binding Ig-like lectin 8 | Authors: | Lenza, M.P, Atxabal, U, Nycholat, C.M, Oyenarte, I, Paulson, J.C, Franconetti, A, Quintana, J.I, Unione, L, Delgado, S, Jimenez-Barbero, J, Ereno-Orbea, J. | Deposit date: | 2022-01-17 | Release date: | 2023-01-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Structures of the Inhibitory Receptor Siglec-8 in Complex with a High-Affinity Sialoside Analogue and a Therapeutic Antibody. Jacs Au, 3, 2023
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7QUH
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![BU of 7quh by Molmil](/molmil-images/mine/7quh) | Siglec-8 in complex with therapeutic Fab AK002. | Descriptor: | Sialic acid-binding Ig-like lectin 8, Sialic acid-binding immunoglobulin-type lectin | Authors: | Lenza, M.P, Oyenarte, I, Jimenez Barbero, J, Ereno Orbea, J. | Deposit date: | 2022-01-18 | Release date: | 2023-05-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.867 Å) | Cite: | Structures of the Inhibitory Receptor Siglec-8 in Complex with a High-Affinity Sialoside Analogue and a Therapeutic Antibody. Jacs Au, 3, 2023
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6XYL
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![BU of 6xyl by Molmil](/molmil-images/mine/6xyl) | Crystal structure of delta466-491 cystathionine beta-synthase from Toxoplasma gondii with L-serine | Descriptor: | 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, Cystathionine beta-synthase | Authors: | Fernandez-Rodriguez, C, Oyenarte, I, Conter, C, Gonzalez-Recio, I, Quintana, I, Martinez-Chantar, M, Astegno, A, Martinez-Cruz, L.A. | Deposit date: | 2020-01-30 | Release date: | 2021-02-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.151 Å) | Cite: | Structural insight into the unique conformation of cystathionine beta-synthase from Toxoplasma gondii . Comput Struct Biotechnol J, 19, 2021
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6YQ4
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![BU of 6yq4 by Molmil](/molmil-images/mine/6yq4) | Crystal structure of Fusobacterium nucleatum tannase | Descriptor: | GLYCEROL, MAGNESIUM ION, SPERMIDINE, ... | Authors: | Mancheno, J.M, Anguita, J, Rodriguez, H. | Deposit date: | 2020-04-16 | Release date: | 2021-03-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.399 Å) | Cite: | A structurally unique Fusobacterium nucleatum tannase provides detoxicant activity against gallotannins and pathogen resistance. Microb Biotechnol, 15, 2022
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6YPI
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![BU of 6ypi by Molmil](/molmil-images/mine/6ypi) | Structure of the engineered metallo-Diels-Alderase DA7 W16G,K58Q,L77R,T78R | Descriptor: | 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE, BENZOIC ACID, DA7 W16G,K58Q,L77R,T78R, ... | Authors: | Basler, S, Mori, T, Hilvert, D. | Deposit date: | 2020-04-16 | Release date: | 2021-04-28 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.479 Å) | Cite: | Efficient Lewis acid catalysis of an abiological reaction in a de novo protein scaffold. Nat.Chem., 13, 2021
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4RF3
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![BU of 4rf3 by Molmil](/molmil-images/mine/4rf3) | Crystal Structure of ketoreductase from Lactobacillus kefir, mutant A94F | Descriptor: | GLYCEROL, MAGNESIUM ION, NADPH dependent R-specific alcohol dehydrogenase | Authors: | Tang, Y, Tibrewal, N, Cascio, D. | Deposit date: | 2014-09-24 | Release date: | 2015-09-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.694 Å) | Cite: | Origins of stereoselectivity in evolved ketoreductases. Proc.Natl.Acad.Sci.USA, 112, 2015
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