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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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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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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6TWW
 | | Variant W229D/F290W-19 of the last common ancestor of Gram-negative bacteria beta-lactamase class A (GNCA4) | | Descriptor: | ACETATE ION, Beta-Lactamase (GNCA4), FORMIC ACID, ... | | Authors: | Gavira, J.A, Risso, V, Sanchez-Ruiz, J.M, Romero-Rivera, A, Kamerlin, S.C.L. | | Deposit date: | 2020-01-13 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.38 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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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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4C6Y
 | | Ancestral PNCA (last common ancestors of Gram-positive and Gram- negative bacteria) beta-lactamase class A | | Descriptor: | ACETATE ION, BETA-LACTAMASE, CHLORIDE ION, ... | | Authors: | Gavira, J.A, Risso, V.A, Sanchez-Ruiz, J.M. | | Deposit date: | 2013-09-19 | | Release date: | 2014-04-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.799 Å) | | Cite: | Phenotypic Comparisons of Consensus Variants Versus Laboratory Resurrections of Precambrian Proteins.
Proteins, 82, 2014
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4C75
 | | Consensus (ALL-CON) beta-lactamase class A | | Descriptor: | ACETATE ION, BETA-LACTAMASE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gavira, J.A, Risso, V.A, Sanchez-Ruiz, J.M. | | Deposit date: | 2013-09-19 | | Release date: | 2014-04-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Phenotypic Comparisons of Consensus Variants Versus Laboratory Resurrections of Precambrian Proteins.
Proteins, 82, 2014
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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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6YRS
 | | Structure of a new variant of GNCA ancestral beta-lactamase | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gavira, J.A, Risso, V, Martinez-Rodriguez, S, Sanchez-Ruiz, J.M, Modi, T, Ozkan, S.B. | | Deposit date: | 2020-04-20 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Hinge-shift mechanism as a protein design principle for the evolution of beta-lactamases from substrate promiscuity to specificity.
Nat Commun, 12, 2021
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3SOI
 | | Crystallographic structure of Bacillus licheniformis beta-lactamase W210F/W229F/W251F at 1.73 angstrom resolution | | Descriptor: | Beta-lactamase, CITRIC ACID | | Authors: | Acierno, J.P, Capaldi, S, Risso, V.A, Monaco, H.L, Ermacora, M.R. | | Deposit date: | 2011-06-30 | | Release date: | 2011-12-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.729 Å) | | Cite: | X-ray evidence of a native state with increased compactness populated by tryptophan-less B. licheniformis beta-lactamase.
Protein Sci., 21, 2012
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4B88
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3ZDJ
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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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5FQJ
 | | W229D mutant of the last common ancestor of Gram-negative bacteria (GNCA) beta-lactamase bound to 5(6)-nitrobenzotriazole (TS-analog) | | Descriptor: | 6-NITROBENZOTRIAZOLE, GNCA LACTAMASE W229D | | Authors: | Gavira, J.A, Martinez-Rodriguez, S, Risso, V.A, Sanchez-Ruiz, J.M. | | Deposit date: | 2015-12-11 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.271 Å) | | Cite: | De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
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5FQM
 | | Last common ancestor of Gram Negative Bacteria (GNCA) Class A beta- lactamase | | Descriptor: | GLYCEROL, GNCA BETA LACTAMASE, SULFATE ION | | Authors: | Martinez Rodriguez, S, Gavira, J.A, Risso, V.A, Sanchez Ruiz, J.M. | | Deposit date: | 2015-12-12 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
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5FQK
 | | W229D and F290W mutant of the last common ancestor of Gram-negative bacteria (GNCA4) beta-lactamase class A bound to 5(6)-nitrobenzotriazole (TS-analog) | | Descriptor: | 6-NITROBENZOTRIAZOLE, GNCA4 LACTAMASE W229D AND F290W | | Authors: | Gavira, J.A, Risso, V.A, Martinez-Rodriguez, S, Sanchez-Ruiz, J.M. | | Deposit date: | 2015-12-11 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.767 Å) | | Cite: | De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
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5FQI
 | | W229D and F290W mutant of the last common ancestor of Gram-negative bacteria (GNCA4) beta-lactamase class A | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gavira, J.A, Risso, V.A, Martinez-Rodriguez, S, Sanchez-Ruiz, J.M. | | Deposit date: | 2015-12-11 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
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6TTD
 | | Crystal structure of McoA multicopper oxidase 2F4 variant from the hyperthermophile Aquifex aeolicus | | Descriptor: | COPPER (II) ION, GLYCEROL, Multicopper oxidase, ... | | Authors: | Borges, P.T, Brissos, V, Cordeiro, T.N, Martins, L.O, Frazao, C. | | Deposit date: | 2019-12-26 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Distal Mutations Shape Substrate-Binding Sites during Evolution of a Metallo-Oxidase into a Laccase
Acs Catalysis, 2022
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8P4G
 | | Crystal structure of a multicopper oxidase 3F3 variant from Pyrobaculum aerophilum | | Descriptor: | CHLORIDE ION, COPPER (II) ION, Multicopper oxidase | | Authors: | Borges, P.T, Brissos, V, Frazao, C, Martins, L.O. | | Deposit date: | 2023-05-21 | | Release date: | 2024-02-21 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Flexible active-site loops fine-tune substrate specificity of hyperthermophilic metallo-oxidases.
J.Biol.Inorg.Chem., 29, 2024
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7QVA
 | | Crystal structure of a bacterial pyranose 2-oxidase in complex with mangiferin | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GMC oxidoreductase family protein, Mangiferin, ... | | Authors: | Borges, P.T, Frazao, T, Taborda, T, Brissos, V, Frazao, C, Martins, L.O. | | Deposit date: | 2022-01-20 | | Release date: | 2023-08-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Mechanistic insights into glycoside 3-oxidases involved in C-glycoside metabolism in soil microorganisms.
Nat Commun, 14, 2023
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7PKX
 | | Crystal structure of a DyP-type peroxidase from Bacillus subtilis in P3121 space group | | Descriptor: | Deferrochelatase/peroxidase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Borges, P.T, Rodrigues, C, Silva, D, Taborda, A, Brissos, V, Frazao, C, Martins, L.O. | | Deposit date: | 2021-08-27 | | Release date: | 2021-10-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.491 Å) | | Cite: | Loops around the Heme Pocket Have a Critical Role in the Function and Stability of Bs DyP from Bacillus subtilis .
Int J Mol Sci, 22, 2021
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7PL0
 | | Crystal structure of a DyP-type peroxidase 5G5 variant from Bacillus subtilis | | Descriptor: | Deferrochelatase/peroxidase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Borges, P.T, Rodrigues, C, Silva, D, Taborda, A, Brissos, V, Frazao, C, Martins, L.O. | | Deposit date: | 2021-08-27 | | Release date: | 2021-10-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Loops around the Heme Pocket Have a Critical Role in the Function and Stability of Bs DyP from Bacillus subtilis .
Int J Mol Sci, 22, 2021
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6SYY
 | | Crystal structure of McoA multicopper oxidase from the hyperthermophile Aquifex aeolicus | | Descriptor: | COPPER (II) ION, OXYGEN ATOM, Periplasmic cell division protein (SufI) | | Authors: | Borges, P.T, Brissos, V, Cordeiro, T.N, Martins, L.O, Frazao, C. | | Deposit date: | 2019-10-01 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.794 Å) | | Cite: | The Methionine-Rich Loop of Multicopper Oxidase McoA follows Open-To-Close Transitions with a Role in Enzyme Catalysis
Acs Catalysis, 2020
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