5N82
 
 | | Crystal structure of an engineered TycA variant in complex with an beta-Phe-AMP analog | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, Tyrocidine synthase 1, ... | | Authors: | Niquille, D.L, Hansen, D.L, Mori, T, Fercher, D, Kries, H, Hilvert, D. | | Deposit date: | 2017-02-22 | | Release date: | 2017-12-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.708 Å) | | Cite: | Nonribosomal biosynthesis of backbone-modified peptides.
Nat Chem, 10, 2018
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3UD6
 | | Structural analyses of covalent enzyme-substrate analogue complexes reveal strengths and limitations of de novo enzyme design | | Descriptor: | 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE, RETRO-ALDOLASE, SULFATE ION | | Authors: | Baker, D, Stoddard, B.L, Althoff, E.A, Wang, L, Jiang, L, Moody, J, Bolduc, J, Lassila, J, Hilvert, D. | | Deposit date: | 2011-10-27 | | Release date: | 2011-11-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.091 Å) | | Cite: | Structural analyses of covalent enzyme-substrate analog complexes reveal strengths and limitations of de novo enzyme design.
J.Mol.Biol., 415, 2012
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6WXO
 | | De novo TIM barrel-ferredoxin fold fusion homodimer with 2-histidine 2-glutamate centre TFD-HE | | Descriptor: | GLYCEROL, SULFATE ION, TFD-HE | | Authors: | Caldwell, S.J, Zeymer, C, Haydon, I.C, Huang, P, Hilvert, D, Baker, D. | | Deposit date: | 2020-05-11 | | Release date: | 2020-11-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Tight and specific lanthanide binding in a de novo TIM barrel with a large internal cavity designed by symmetric domain fusion.
Proc.Natl.Acad.Sci.USA, 117, 2020
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8AH9
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7YWK
 | | Crystal structure of an engineered TycA variant, TycApPLA, in complex with AMP | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE MONOPHOSPHATE, CHLORIDE ION, ... | | Authors: | Mittl, P, Camus, A, Truong, G, Markert, G, Hilvert, D. | | Deposit date: | 2022-02-14 | | Release date: | 2022-09-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Reprogramming Nonribosomal Peptide Synthetases for Site-Specific Insertion of alpha-Hydroxy Acids.
J.Am.Chem.Soc., 144, 2022
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7YWJ
 | | Crystal structure of an engineered TycA variant, TycA pPLA (L313P) | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, SULFATE ION, ... | | Authors: | Mittl, P, Camus, A, Truong, G, Markert, G, Hilvert, D. | | Deposit date: | 2022-02-14 | | Release date: | 2022-09-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.749 Å) | | Cite: | Reprogramming Nonribosomal Peptide Synthetases for Site-Specific Insertion of alpha-Hydroxy Acids.
J.Am.Chem.Soc., 144, 2022
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1FNJ
 | | CRYSTAL STRUCTURE ANALYSIS OF CHORISMATE MUTASE MUTANT C88S/R90K | | Descriptor: | PROTEIN (CHORISMATE MUTASE) | | Authors: | Kast, P, Grisostomi, C, Chen, I.A, Li, S, Krengel, U, Xue, Y, Hilvert, D. | | Deposit date: | 2000-08-22 | | Release date: | 2000-10-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A strategically positioned cation is crucial for efficient catalysis by chorismate mutase.
J.Biol.Chem., 275, 2000
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1FNK
 | | CRYSTAL STRUCTURE ANALYSIS OF CHORISMATE MUTASE MUTANT C88K/R90S | | Descriptor: | PROTEIN (CHORISMATE MUTASE) | | Authors: | Kast, P, Grisostomi, C, Chen, I.A, Li, S, Krengel, U, Xue, Y, Hilvert, D. | | Deposit date: | 2000-08-22 | | Release date: | 2000-10-11 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A strategically positioned cation is crucial for efficient catalysis by chorismate mutase.
J.Biol.Chem., 275, 2000
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4JXI
 | | Directed evolution and rational design of a de novo designed esterase toward improved catalysis. Northeast Structural Genomics Consortium (NESG) Target OR184 | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, BROMIDE ION, GLYCEROL, ... | | Authors: | Kuzin, A, Smith, M.D, Richter, F, Lew, S, Seetharaman, R, Bryan, C, Lech, Z, Kiss, G, Moretti, R, Maglaqui, M, Xiao, R, Kohan, E, Smith, M, Everett, J.K, Nguyen, R, Pande, V, Hilvert, D, Kornhaber, G, Baker, D, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2013-03-28 | | Release date: | 2013-05-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Directed evolution and rational design of a de novo designed esterase toward improved catalysis. Northeast Structural Genomics Consortium (NESG) Target OR184
To be Published
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6NW4
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8QBC
 | | Reactive amide intermediate in sperm whale myoglobin mutant H64V V68A | | Descriptor: | ACETATE ION, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Tinzl, M, Mittl, P.R.E, Hilvert, D. | | Deposit date: | 2023-08-24 | | Release date: | 2023-12-13 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Myoglobin-Catalyzed Azide Reduction Proceeds via an Anionic Metal Amide Intermediate.
J.Am.Chem.Soc., 146, 2024
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8QBA
 | | Sperm whale myoblogin mutant H64V V68A in complex with glycine ethyl ester | | Descriptor: | ACETATE ION, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Tinzl, M, Mittl, P.R.E, Hilvert, D. | | Deposit date: | 2023-08-24 | | Release date: | 2023-12-13 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Myoglobin-Catalyzed Azide Reduction Proceeds via an Anionic Metal Amide Intermediate.
J.Am.Chem.Soc., 146, 2024
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4PA8
 | | Crystal structure of a de novo retro-aldolase catalyzing asymmetric Michael additions, with a covalently bound product analog | | Descriptor: | (3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile, GLYCEROL, SULFATE ION, ... | | Authors: | Beck, T, Garrabou Pi, X, Hilvert, D. | | Deposit date: | 2014-04-07 | | Release date: | 2015-04-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | A Promiscuous De Novo Retro-Aldolase Catalyzes Asymmetric Michael Additions via Schiff Base Intermediates.
Angew.Chem.Int.Ed.Engl., 54, 2015
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6WXP
 | | De novo TIM barrel-ferredoxin fold fusion homodimer with 4-glutamate centre TFD-EE | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, TFD-EE | | Authors: | Caldwell, S.J, Zeymer, C, Haydon, I.C, Huang, P, Hilvert, D, Baker, D. | | Deposit date: | 2020-05-11 | | Release date: | 2020-11-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Tight and specific lanthanide binding in a de novo TIM barrel with a large internal cavity designed by symmetric domain fusion.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5AN7
 | | Structure of the engineered retro-aldolase RA95.5-8F with a bound 1,3-diketone inhibitor | | Descriptor: | (2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one, PHOSPHATE ION, RA95.5-8F | | Authors: | Obexer, R, Mittl, P.R.E, Hilvert, D. | | Deposit date: | 2015-09-04 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Emergence of a catalytic tetrad during evolution of a highly active artificial aldolase.
Nat Chem, 9, 2017
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5AOU
 | | Structure of the engineered retro-aldolase RA95.5-8F apo | | Descriptor: | 1,2-ETHANEDIOL, INDOLE-3-GLYCEROL PHOSPHATE SYNTHASE, PHOSPHATE ION | | Authors: | Obexer, R, Mittl, P, Hilvert, D. | | Deposit date: | 2015-09-11 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Emergence of a catalytic tetrad during evolution of a highly active artificial aldolase.
Nat Chem, 9, 2017
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1UBN
 | | SELENOSUBTILISIN BPN | | Descriptor: | CALCIUM ION, PROTEIN (SELENOSUBTILISIN BPN) | | Authors: | McRee, D.E, McTigue, M, Hilvert, D. | | Deposit date: | 1999-06-02 | | Release date: | 1999-06-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Electric fields in active sites: substrate switching from null to strong fields in thiol- and selenol-subtilisins.
Biochemistry, 38, 1999
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4CDL
 | | Crystal Structure of Retro-aldolase RA110.4-6 Complexed with Inhibitor 1-(6-methoxy-2-naphthalenyl)-1,3-butanedione | | Descriptor: | (2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one, STEROID DELTA-ISOMERASE | | Authors: | Pinkas, D.M, Studer, S, Obexer, R, Giger, L, Gruetter, M.G, Baker, D, Hilvert, D. | | Deposit date: | 2013-11-01 | | Release date: | 2014-11-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Active Site Plasticity of a Computationally Designed Retro-Aldolase Enzyme
To be Published
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6Z4T
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6Z4R
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1SEL
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4O5T
 | | Crystal structure of Diels-Alderase CE20 in complex with a product analog | | Descriptor: | 4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate, Diisopropyl-fluorophosphatase | | Authors: | Beck, T, Preiswerk, N, Mayer, C, Hilvert, D. | | Deposit date: | 2013-12-20 | | Release date: | 2014-06-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Impact of scaffold rigidity on the design and evolution of an artificial Diels-Alderase.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4O5S
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5MPP
 | | Structure of AaLS-wt | | Descriptor: | 6,7-dimethyl-8-ribityllumazine synthase | | Authors: | Sasaki, E, Boehringer, D, Leibundgut, M, Ban, N, Hilvert, D. | | Deposit date: | 2016-12-17 | | Release date: | 2017-03-22 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structure and assembly of scalable porous protein cages.
Nat Commun, 8, 2017
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5MQ7
 | | Structure of AaLS-13 | | Descriptor: | 6,7-dimethyl-8-ribityllumazine synthase | | Authors: | Sasaki, E, Boehringer, D, Leibundgut, M, Ban, N, Hilvert, D. | | Deposit date: | 2016-12-20 | | Release date: | 2017-03-22 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (5.2 Å) | | Cite: | Structure and assembly of scalable porous protein cages.
Nat Commun, 8, 2017
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