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4BS0
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CRYSTAL STRUCTURE OF KEMP ELIMINASE HG3.17 E47N,N300D COMPLEXED WITH TRANSITION STATE ANALOG 6-NITROBENZOTRIAZOLE
Descriptor:KEMP ELIMINASE HG3.17, SULFATE ION, 6-NITROBENZOTRIAZOLE
Authors:Blomberg, R., Kries, H., Pinkas, D.M., Mittl, P.R.E., Gruetter, M.G., Privett, H.K., Mayo, S., Hilvert, D.
Deposit date:2013-06-06
Release date:2013-10-16
Last modified:2013-11-27
Method:X-RAY DIFFRACTION (1.09 Å)
Cite:Precision is Essential for Efficient Catalysis in an Evolved Kemp Eliminase
Nature, 503, 2013
4A29
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STRUCTURE OF THE ENGINEERED RETRO-ALDOLASE RA95.0
Descriptor:ENGINEERED RETRO-ALDOL ENZYME RA95.0, 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE, D-MALATE
Authors:Giger, L., Caner, S., Kast, P., Baker, D., Ban, N., Hilvert, D.
Deposit date:2011-09-23
Release date:2012-11-07
Last modified:2013-07-31
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Evolution of a Designed Retro-Aldolase Leads to Complete Active Site Remodeling
Nat.Chem.Biol., 9, 2013
5AN7
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STRUCTURE OF THE ENGINEERED RETRO-ALDOLASE RA95.5-8F WITH A BOUND 1,3-DIKETONE INHIBITOR
Descriptor:RA95.5-8F, PHOSPHATE ION, (2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one
Authors:Obexer, R., Mittl, P.R.E., Hilvert, D.
Deposit date:2015-09-04
Release date:2016-08-17
Last modified:2017-03-01
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
5AOU
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STRUCTURE OF THE ENGINEERED RETRO-ALDOLASE RA95.5-8F APO
Descriptor:INDOLE-3-GLYCEROL PHOSPHATE SYNTHASE, 1,2-ETHANEDIOL, PHOSPHATE ION
Authors:Obexer, R., Mittl, P., Hilvert, D.
Deposit date:2015-09-11
Release date:2016-08-17
Last modified:2017-03-01
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
5OD9
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STRUCTURE OF THE ENGINEERED METALLOESTERASE MID1SC9
Descriptor:MID1sc9, ZINC ION, CHLORIDE ION, ...
Authors:Studer, S., Mittl, P.R.E., Hilvert, D.
Deposit date:2017-07-05
Release date:2018-12-12
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Structure of the engineered metalloesterase MID1sc9
To be Published
4PA8
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CRYSTAL STRUCTURE OF A DE NOVO RETRO-ALDOLASE CATALYZING ASYMMETRIC MICHAEL ADDITIONS, WITH A COVALENTLY BOUND PRODUCT ANALOG
Descriptor:retro-aldolase, (3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile, SULFATE ION, ...
Authors:Beck, T., Garrabou Pi, X., Hilvert, D.
Deposit date:2014-04-07
Release date:2015-04-01
Last modified:2015-05-13
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
3NYD
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CRYSTAL STRUCTURE OF KEMP ELIMINASE HG-2 COMPLEXED WITH TRANSITION STATE ANALOG 5-NITRO BENZOTRIAZOLE
Descriptor:Endo-1,4-beta-xylanase, 5-nitro-1H-benzotriazole, ACETATE ION, ...
Authors:Lee, T.M., Privett, H.K., Kaiser, J.T., Mayo, S.L.
Deposit date:2010-07-14
Release date:2011-06-29
Last modified:2012-04-25
Method:X-RAY DIFFRACTION (1.23 Å)
Cite:Iterative approach to computational enzyme design.
Proc.Natl.Acad.Sci.USA, 109, 2012
5OJC
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STRUCTURE OF MBQ2.1 NMH
Descriptor:Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, IMIDAZOLE
Authors:Hayashi, T., Pott, M., Mori, T., Mittl, P., Green, A., Hivert, D.
Deposit date:2017-07-21
Release date:2018-01-24
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:A Noncanonical Proximal Heme Ligand Affords an Efficient Peroxidase in a Globin Fold.
J. Am. Chem. Soc., 140, 2018
4A2R
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STRUCTURE OF THE ENGINEERED RETRO-ALDOLASE RA95.5-5
Descriptor:INDOLE-3-GLYCEROL PHOSPHATE SYNTHASE, 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE
Authors:Giger, L., Caner, S., Kast, P., Baker, D., Ban, N., Hilvert, D.
Deposit date:2011-09-28
Release date:2012-11-07
Last modified:2013-07-31
Method:X-RAY DIFFRACTION (1.302 Å)
Cite:Evolution of a Designed Retro-Aldolase Leads to Complete Active Site Remodeling
Nat.Chem.Biol., 9, 2013
5OD1
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STRUCTURE OF THE ENGINEERED METALLOESTERASE MID1SC10 COMPLEXED WITH A PHOSPHONATE TRANSITION STATE ANALOGUE
Descriptor:MID1sc10, ZINC ION, [2-oxidanylidene-7-[oxidanyl-[(1~{S})-1-phenylethyl]phosphoryl]oxy-chromen-4-yl]methanesulfonic acid, ...
Authors:Mittl, P.R.E., Studer, S., Hansen, D.A., Hilvert, D.
Deposit date:2017-07-04
Release date:2018-12-12
Last modified:2018-12-19
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:engineered metalloenzyme
To Be Published
5OJA
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STRUCTURE OF MBQ
Descriptor:Myoglobin, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Hayashi, T., Pott, M., Mori, T., Mittl, P., Green, A., Hivert, D.
Deposit date:2017-07-21
Release date:2018-01-24
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (1.347 Å)
Cite:A Noncanonical Proximal Heme Ligand Affords an Efficient Peroxidase in a Globin Fold.
J. Am. Chem. Soc., 140, 2018
4A2S
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STRUCTURE OF THE ENGINEERED RETRO-ALDOLASE RA95.5
Descriptor:INDOLE-3-GLYCEROL PHOSPHATE SYNTHASE, 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE
Authors:Giger, L., Caner, S., Kast, P., Baker, D., Ban, N., Hilvert, D.
Deposit date:2011-09-28
Release date:2012-11-07
Last modified:2013-07-31
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Evolution of a Designed Retro-Aldolase Leads to Complete Active Site Remodeling
Nat.Chem.Biol., 9, 2013
6F17
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STRUCTURE OF MB NMH H64V, V68A MUTANT RESTING STATE
Descriptor:Myoglobin, PROTOPORPHYRIN IX CONTAINING FE
Authors:Tinzl, M., Hayashi, T., Mori, T., Hilvert, D.
Deposit date:2017-11-21
Release date:2018-08-22
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Capture and characterization of a reactive haem-carbenoid complex in an artificial metalloenzyme
Nat Catal, 1, 2018
5OJ9
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STRUCTURE OF MB NMH
Descriptor:Myoglobin, PROTOPORPHYRIN IX CONTAINING FE
Authors:Hayashi, T., Pott, M., Mori, T., Mittl, P., Green, A., Hivert, D.
Deposit date:2017-07-21
Release date:2018-01-24
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (1.483 Å)
Cite:A Noncanonical Proximal Heme Ligand Affords an Efficient Peroxidase in a Globin Fold.
J. Am. Chem. Soc., 140, 2018
6G5A
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HEME-CARBENE COMPLEX IN MYOGLOBIN H64V/V68A CONTAINING AN N-METHYLHISTIDINE AS THE PROXIMAL LIGAND, 1.48 ANGSTROM RESOLUTION
Descriptor:Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ETHYL ACETATE
Authors:Tinzl, M., Hayashi, T., Mori, T., Hilvert, D.
Deposit date:2018-03-29
Release date:2018-08-22
Method:X-RAY DIFFRACTION (1.483 Å)
Cite:Capture and characterization of a reactive haem-carbenoid complex in an artificial metalloenzyme
Nat Catal, 1, 2018
3TC7
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CRYSTAL STRUCTURE OF ENGINEERED PROTEIN. NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR62.
Descriptor:Indole-3-glycerol phosphate synthase, PHOSPHATE ION, ACETIC ACID
Authors:Vorobiev, S., Su, M., Bjelic, S., Kipnis, Y., Wang, L., Seetharaman, J., Sahdev, S., Xiao, R., Ciccosanti, C., Baker, D., Everett, J.K., Acton, T.B., Montelione, G.T., Hunt, J.F., Tong, L., Northeast Structural Genomics Consortium (NESG)
Deposit date:2011-08-08
Release date:2011-08-24
Last modified:2014-01-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Exploration of alternate catalytic mechanisms and optimization strategies for retroaldolase design.
J.Mol.Biol., 426, 2014
6G5T
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MYOGLOBIN H64V/V68A IN THE RESTING STATE, 1.5 ANGSTROM RESOLUTION
Descriptor:Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, 1,2-ETHANEDIOL
Authors:Tinzl, M., Hayashi, T., Mori, T., Hilvert, D.
Deposit date:2018-03-30
Release date:2018-08-22
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Capture and characterization of a reactive haem-carbenoid complex in an artificial metalloenzyme
Nat Catal, 1, 2018
3NYZ
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CRYSTAL STRUCTURE OF KEMP ELIMINATION CATALYST 1A53-2
Descriptor:Indole-3-glycerol phosphate synthase, SULFATE ION
Authors:Lee, T.M., Privett, H.K., Kaiser, J.T., Mayo, S.L.
Deposit date:2010-07-15
Release date:2011-06-29
Last modified:2012-04-25
Method:X-RAY DIFFRACTION (1.514 Å)
Cite:Iterative approach to computational enzyme design.
Proc.Natl.Acad.Sci.USA, 109, 2012
5OJB
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STRUCTURE OF MBQ NMH
Descriptor:Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, IMIDAZOLE
Authors:Hayashi, T., Pott, M., Mori, T., Mittl, P., Green, A., Hivert, D.
Deposit date:2017-07-21
Release date:2018-01-24
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (1.543 Å)
Cite:A Noncanonical Proximal Heme Ligand Affords an Efficient Peroxidase in a Globin Fold.
J. Am. Chem. Soc., 140, 2018
3FWG
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FERRIC CAMPHOR BOUND CYTOCHROME P450CAM, ARG365LEU, GLU366GLN, MONOCLINIC CRYSTAL FORM
Descriptor:Camphor 5-monooxygenase, PROTOPORPHYRIN IX CONTAINING FE, CAMPHOR, ...
Authors:Schlichting, I., Von Koenig, K., Aldag, C., Hilvert, D.
Deposit date:2009-01-18
Release date:2009-03-03
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Probing the role of the proximal heme ligand in cytochrome P450cam by recombinant incorporation of selenocysteine.
Proc.Natl.Acad.Sci.USA, 106, 2009
3NZ1
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CRYSTAL STRUCTURE OF KEMP ELIMINATION CATALYST 1A53-2 COMPLEXED WITH TRANSITION STATE ANALOG 5-NITRO BENZOTRIAZOLE
Descriptor:Indole-3-glycerol phosphate synthase, 5-nitro-1H-benzotriazole, SULFATE ION, ...
Authors:Lee, T.M., Privett, H.K., Kaiser, J.T., Mayo, S.L.
Deposit date:2010-07-15
Release date:2011-06-29
Last modified:2012-04-25
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Iterative approach to computational enzyme design.
Proc.Natl.Acad.Sci.USA, 109, 2012
3ZO8
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WILD-TYPE CHORISMATE MUTASE OF BACILLUS SUBTILIS AT 1.6 A RESOLUTION
Descriptor:CHORISMATE MUTASE AROH
Authors:Burschowsky, D., vanEerde, A., Okvist, M., Kienhofer, A., Kast, P., Hilvert, D., Krengel, U.
Deposit date:2013-02-20
Release date:2014-04-16
Last modified:2014-12-24
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Electrostatic Transition State Stabilization Rather Than Reactant Destabilization Provides the Chemical Basis for Efficient Chorismate Mutase Catalysis.
Proc.Natl.Acad.Sci.USA, 111, 2014
3TC6
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CRYSTAL STRUCTURE OF ENGINEERED PROTEIN. NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR63.
Descriptor:Indole-3-glycerol phosphate synthase, PHOSPHATE ION, DI(HYDROXYETHYL)ETHER
Authors:Vorobiev, S., Su, M., Bjelic, S., Kipnis, Y., Wang, L., Seetharaman, J., Sahdev, S., Xiao, R., Ciccosanti, C., Baker, D., Everett, J.K., Acton, T.B., Montelione, G.T., Hunt, J.F., Tong, L., Northeast Structural Genomics Consortium (NESG)
Deposit date:2011-08-08
Release date:2011-08-24
Last modified:2014-01-08
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Exploration of alternate catalytic mechanisms and optimization strategies for retroaldolase design.
J.Mol.Biol., 426, 2014
3U13
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CRYSTAL STRUCTURE OF DE NOVO DESIGN OF CYSTEIN ESTERASE ECH13 AT THE RESOLUTION 1.6A, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR51
Descriptor:artificial protein OR51, PHOSPHATE ION, MAGNESIUM ION, ...
Authors:Kuzin, A., Su, M., Seetharaman, J., Sahdev, S., Xiao, R., Kohan, E., Richter, F., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Hunt, J.F., Tong, L., Northeast Structural Genomics Consortium (NESG)
Deposit date:2011-09-29
Release date:2011-11-23
Last modified:2013-12-11
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Computational design of catalytic dyads and oxyanion holes for ester hydrolysis.
J.Am.Chem.Soc., 134, 2012
5N81
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CRYSTAL STRUCTURE OF AN ENGINEERED TYCA VARIANT IN COMPLEX WITH AN O-PROPARGYL-BETA-TYR-AMP ANALOG
Descriptor:Tyrocidine synthase 1, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(4-prop-2-ynoxyphenyl)propanoyl]sulfamate, SULFATE ION, ...
Authors:Niquille, D.L., Hansen, D.A., Mori, T., Fercher, D., Kries, H., Hilvert, D.
Deposit date:2017-02-22
Release date:2017-12-13
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Nonribosomal biosynthesis of backbone-modified peptides.
Nat Chem, 10, 2018