8QME
 
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4US6
 | | New Crystal Form of Glucose Isomerase Grown in Short Peptide Supramolecular Hydrogels | | Descriptor: | CALCIUM ION, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Gavira, J.A, Conejero-Muriel, M, Diaz-Mochon, J.J, Alvarez de Cienfuegos, L. | | Deposit date: | 2014-07-03 | | Release date: | 2015-05-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Influence of the Chirality of Short Peptide Supramolecular Hydrogels in Protein Crystallogenesis.
Chem.Commun.(Camb.), 51, 2015
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7APN
 | | Structure of Lipase TL from bulk agarose grown crystal | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Lipase, ... | | Authors: | Gavira, J.A, Martinez-Rodriguez, S, Fernande-Penas, R, Verdugo-Escamilla, C. | | Deposit date: | 2020-10-19 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Production of Cross-Linked Lipase Crystals at a Preparative Scale.
Cryst.Growth Des., 21, 2021
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7APP
 | | Structure of Lipase TL from capillary grown crystal in the presence of agarose | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FORMIC ACID, Lipase, ... | | Authors: | Gavira, J.A, Martinez-Rodriguez, S, Fernande-Penas, R, Verdugo-Escamilla, C. | | Deposit date: | 2020-10-19 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Production of Cross-Linked Lipase Crystals at a Preparative Scale.
Cryst.Growth Des., 21, 2021
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8BV9
 | | Acylphosphatase from E. coli | | Descriptor: | 1,2-ETHANEDIOL, Acylphosphatase, GLYCEROL, ... | | Authors: | Gavira, J.A, Martinez-Rodriguez, S. | | Deposit date: | 2023-01-18 | | Release date: | 2023-10-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | First 3-D structural evidence of a native-like intertwined dimer in the acylphosphatase family.
Biochem.Biophys.Res.Commun., 682, 2023
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2OLP
 | | Structure and ligand selection of hemoglobin II from Lucina pectinata | | Descriptor: | Hemoglobin II, OXYGEN MOLECULE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Gavira, J.A, Camara-Artigas, A, de Jesus, W, Lopez-Garriga, J, Garcia-Ruiz, J.M. | | Deposit date: | 2007-01-19 | | Release date: | 2007-12-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.932 Å) | | Cite: | Structure and Ligand Selection of Hemoglobin II from Lucina pectinata
J.Biol.Chem., 283, 2008
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5T65
 | | LIGAND BINDING DOMAIN OF PSEUDOMONAS AERUGINOSA PAO1 AMINO ACID CHEMORECEPTOR PCTA IN COMPLEX WITH L-ILE | | Descriptor: | ACETATE ION, ISOLEUCINE, Methyl-accepting chemotaxis protein PctA, ... | | Authors: | Gavira, J.A, Rico-Jimenez, M, Ortega, A, Conejero-Muriel, M, Zhulin, I, Krell, T. | | Deposit date: | 2016-09-01 | | Release date: | 2017-09-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | How Bacterial Chemoreceptors Evolve Novel Ligand Specificities
Mbio, 2020
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5T7M
 | | LIGAND BINDING DOMAIN OF PSEUDOMONAS AERUGINOSA PAO1 AMINO ACID CHEMORECEPTOR PCTA IN COMPLEX WITH L-TRP | | Descriptor: | ACETATE ION, Chemotaxis protein, SODIUM ION, ... | | Authors: | Gavira, J.A, Rico-Jimenez, M, Ortega, A, Conejero-Muriel, M, Zhulin, I, Krell, T. | | Deposit date: | 2016-09-05 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | How Bacterial Chemoreceptors Evolve Novel Ligand Specificities
Mbio, 2020
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5LT9
 | | Ligand binding domain of Pseudomonas aeruginosa PAO1 amino acid chemoreceptors PctB in complex with L-Arg | | Descriptor: | ARGININE, GLYCEROL, Methyl-accepting chemotaxis protein PctB, ... | | Authors: | Gavira, J.A, Rico-Jimenez, M, Ortega, A, Conejero-Muriel, M, Zhulin, I, Krell, T. | | Deposit date: | 2016-09-06 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | How Bacterial Chemoreceptors Evolve Novel Ligand Specificities
Mbio, 2020
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5LTO
 | | Ligand binding domain of Pseudomonas aeruginosa PAO1 amino acid chemoreceptors PctB in complex with L-Gln | | Descriptor: | GLUTAMINE, GLYCEROL, Methyl-accepting chemotaxis protein PctB, ... | | Authors: | Gavira, J.A, Rico-Jimenez, M, Conejero-Muriel, M, Krell, T. | | Deposit date: | 2016-09-07 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.459 Å) | | Cite: | How Bacterial Chemoreceptors Evolve Novel Ligand Specificities
Mbio, 2020
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2BDZ
 | | Mexicain from Jacaratia mexicana | | Descriptor: | Mexicain, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE | | Authors: | Gavira, J.A, Oliver-Salvador, M.C, Gonzalez-Ramirez, L.A, Soriano-Garcia, M, Garcia-Ruiz, J.M. | | Deposit date: | 2005-10-21 | | Release date: | 2006-10-03 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystallographic structure of Mexicain from Jacaratia mexicana
To be Published
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6TXD
 | | Variant W229D/F290W-12 of the last common ancestor of Gram-negative bacteria beta-lactamase class A (GNCA4) | | Descriptor: | ACETATE ION, Beta lactamase (GNCA4-12), FORMIC ACID, ... | | Authors: | Gavira, J.A, Risso, V, Sanchez-Ruiz, J.M, Romero-Rivera, A, Kamerlin, S.C.L. | | Deposit date: | 2020-01-14 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Enhancing ade novoenzyme activity by computationally-focused ultra-low-throughput screening.
Chem Sci, 11, 2020
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6TY6
 | | Variant W229D/F290W-2 of the last common ancestor of Gram-negative bacteria beta-lactamase class A (GNCA4) bound to 5(6)-nitrobenzotriazole (TS-analog) | | Descriptor: | 6-NITROBENZOTRIAZOLE, ACETATE ION, Beta lactamase (GNCA4-2), ... | | Authors: | Gavira, J.A, Risso, V, Sanchez-Ruiz, J.M, Romero-Rivera, A, Kamerlin, S.C.L, Ortega-Munoz, M, Santoyo-Gonzalez, F. | | Deposit date: | 2020-01-15 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Enhancing ade novoenzyme activity by computationally-focused ultra-low-throughput screening.
Chem Sci, 11, 2020
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7NUZ
 | | Proteinase K structure at atomic resolution from crystals grown in agarose gel | | Descriptor: | GLYCEROL, MAGNESIUM ION, NITRATE ION, ... | | Authors: | Gavira, J.A, Artusio, F, Castellvi, A, Pisano, R. | | Deposit date: | 2021-03-15 | | Release date: | 2022-01-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Tuning Transport Phenomena in Agarose Gels for the Control of Protein Nucleation Density and Crystal Form
Crystals, 2021
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7NUY
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7OOL
 | | Crystal structure of a Candidatus photodesmus katoptron thioredoxin chimera containing an ancestral loop | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Gavira, J.A, Ibarra-Molero, B, Gamiz-Arco, G, Risso, V, Sanchez-Ruiz, J.M. | | Deposit date: | 2021-05-28 | | Release date: | 2021-11-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Combining Ancestral Reconstruction with Folding-Landscape Simulations to Engineer Heterologous Protein Expression.
J.Mol.Biol., 433, 2021
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4UFQ
 | | Structure of a novel Hyaluronidase (Hyal_Sk) from Streptomyces koganeiensis. | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Gavira, J.A, Messina, L, Pernagallo, S, Unciti-Broceta, J.D, Conejero-Muriel, M, Diaz-Mochon, J.J, Vaccaro, S, Caruso, S, Musumeci, L, Bisicchia, S, Di Pasquale, R. | | Deposit date: | 2015-03-18 | | Release date: | 2016-04-13 | | Last modified: | 2017-08-23 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Identification and Characterization of a Bacterial Hyaluronidase and its Production in Recombinant Form.
FEBS Lett., 590, 2016
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4UHU
 | | W229D mutant of the last common ancestor of Gram-negative bacteria (GNCA) beta-lactamase class A | | Descriptor: | ACETATE ION, FORMIC ACID, GNCA LACTAMASE W229D | | Authors: | Gavira, J.A, Risso, V.A, Martinez-Rodriguez, S, Sanchez-Ruiz, J.M. | | Deposit date: | 2015-03-25 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.305 Å) | | Cite: | De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
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4ULX
 | | Crystal structure of ancestral thioredoxin, relative to the last common ancestor of the Cyanobacterial, Deinococcus and Thermus groups, LPBCA-L89K mutant. | | Descriptor: | CHLORIDE ION, LPBCA-L89K THIOREDOXIN | | Authors: | Gavira, J.A, Risso, V.A, Ibarra-Molero, B, Sanchez-Ruiz, J.M. | | Deposit date: | 2014-05-14 | | Release date: | 2014-11-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Mutational Studies on Resurrected Ancestral Proteins Reveal Conservation of Site-Specific Amino Acid Preferences Throughout Evolutionary History.
Mol.Biol.Evol., 32, 2015
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5FQQ
 | | Last common ancestor of Gram-negative bacteria (GNCA4) beta-lactamase class A | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, DI(HYDROXYETHYL)ETHER, GNCA4 LACTAMASE | | Authors: | Gavira, J.A, Martinez-Rodriguez, S, Risso, V.A, Sanchez-Ruiz, J.M. | | Deposit date: | 2015-12-14 | | Release date: | 2016-12-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
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5G3P
 | | Bacillus cereus formamidase (BceAmiF) acetylated at the active site. | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gavira, J.A, Conejero-Muriel, M, Martinez-Rodriguez, S. | | Deposit date: | 2016-04-29 | | Release date: | 2017-04-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | A novel cysteine carbamoyl-switch is responsible for the inhibition of formamidase, a nitrilase superfamily member.
Arch.Biochem.Biophys., 662, 2019
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5G3O
 | | Bacillus cereus formamidase (BceAmiF) inhibited with urea. | | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, DI(HYDROXYETHYL)ETHER, FORMAMIDASE, ... | | Authors: | Gavira, J.A, Martinez-Rodriguez, S, Conejero-Muriel, M. | | Deposit date: | 2016-04-29 | | Release date: | 2017-04-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A novel cysteine carbamoyl-switch is responsible for the inhibition of formamidase, a nitrilase superfamily member.
Arch.Biochem.Biophys., 662, 2019
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6Z1M
 | | Structure of an Ancestral glycosidase (family 1) bound to heme | | Descriptor: | 1,2-ETHANEDIOL, Ancestral reconstructed glycosidase, GLYCEROL, ... | | Authors: | Gavira, J.A, Risso, V.A, Sanchez-Ruiz, J.M, Gamiz-Arco, G, Gutierrez-Rus, L, Ibarra-Molero, B, Oshino, Y, Petrovic, D, Romero-Rivera, A, Seelig, B, Kamerlin, S.C.L, Gaucher, E.A. | | Deposit date: | 2020-05-14 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Heme-binding enables allosteric modulation in an ancient TIM-barrel glycosidase.
Nat Commun, 12, 2021
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6Z1H
 | | Ancestral glycosidase (family 1) | | Descriptor: | ANCESTRAL RECONSTRUCTED GLYCOSIDASE, GLYCEROL, ISOPROPYL ALCOHOL, ... | | Authors: | Gavira, J.A, Risso, V.A, Sanchez-Ruiz, J.M, Gamiz-Arco, G, Gutierrez-Rus, L, Ibarra-Molero, B, Hoshino, Y, Petrovic, D, Romero-Rivera, A, Seelig, B, Kamerlin, S.C.L, Gaucher, E.A. | | Deposit date: | 2020-05-13 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Heme-binding enables allosteric modulation in an ancient TIM-barrel glycosidase.
Nat Commun, 12, 2021
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5LTX
 | | LIGAND BINDING DOMAIN OF PSEUDOMONAS AERUGINOSA PAO1 AMINO ACID CHEMORECEPTOR PCTA IN COMPLEX WITH L-MET | | Descriptor: | ACETATE ION, Chemotaxis protein, FORMIC ACID, ... | | Authors: | Gavira, J.A, Rico-Gimenez, M, Ortega, A, Conejero-Muriel, M, Zhulin, I, Krell, T. | | Deposit date: | 2016-09-07 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | How Bacterial Chemoreceptors Evolve Novel Ligand Specificities
Mbio, 2020
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