Author results

3NQ8
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OPTIMIZATION OF THE IN SILICO DESIGNED KEMP ELIMINASE KE70 BY COMPUTATIONAL DESIGN AND DIRECTED EVOLUTION R4 8/5A
Descriptor:deoxyribose phosphate aldolase, NITRATE ION, BENZAMIDINE
Authors:Khersonsky, O., Rothlisberge, D., Wollacott, A.M., Dym, O., Baker, D., Tawfik, D.S., Israel Structural Proteomics Center (ISPC)
Deposit date:2010-06-29
Release date:2011-02-09
Last modified:2014-03-19
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution
J.Mol.Biol., 407, 2011
3NQV
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OPTIMIZATION OF THE IN SILICO DESIGNED KEMP ELIMINASE KE70 BY COMPUTATIONAL DESIGN AND DIRECTED EVOLUTION R5 7/4A
Descriptor:deoxyribose phosphate aldolase, BENZAMIDINE
Authors:Khersonsky, O., Rothlisberge, D., Wollacott, A.M., Dym, O., Baker, D., Tawfik, D.S., Israel Structural Proteomics Center (ISPC)
Deposit date:2010-06-29
Release date:2011-02-09
Last modified:2014-03-19
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution
J.Mol.Biol., 407, 2011
3NR0
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OPTIMIZATION OF THE IN SILICO DESIGNED KEMP ELIMINASE KE70 BY COMPUTATIONAL DESIGN AND DIRECTED EVOLUTION R6 6/10A
Descriptor:deoxyribose phosphate aldolase
Authors:Khersonsky, O., Rothlisberge, D., Wollacott, A.M., Dym, O., Baker, D., Tawfik, D.S., Israel Structural Proteomics Center (ISPC)
Deposit date:2010-06-30
Release date:2011-02-09
Last modified:2014-03-19
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution
J.Mol.Biol., 407, 2011
3NXF
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ROBUST COMPUTATIONAL DESIGN, OPTIMIZATION, AND STRUCTURAL CHARACTERIZATION OF RETROALDOL ENZYMES
Descriptor:Retro-Aldolase, SULFATE ION
Authors:Althoff, E.A., Jiang, L., Wang, L., Lassila, J.K., Moody, J., Bolduc, J., Wang, Z.Z., Smith, M., Hari, S., Herschlag, D., Stoddard, B.L., Baker, D.
Deposit date:2010-07-13
Release date:2011-06-29
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural analyses of covalent enzyme-substrate analog complexes reveal strengths and limitations of de novo enzyme design.
J.Mol.Biol., 415, 2012
3O6Y
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ROBUST COMPUTATIONAL DESIGN, OPTIMIZATION, AND STRUCTURAL CHARACTERIZATION OF RETROALDOL ENZYMES
Descriptor:Retro-Aldolase, SULFATE ION
Authors:Althoff, E.A., Wang, L., Jiang, L., Moody, J., Bolduc, J., Lassila, J.K., Wang, Z.Z., Smith, M., Hari, S., Herschlag, D., Stoddard, B.L., Baker, D.
Deposit date:2010-07-29
Release date:2011-06-29
Last modified:2017-11-08
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
3Q2D
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OPTIMIZATION OF THE IN SILICO DESIGNED KEMP ELIMINASE KE70 BY COMPUTATIONAL DESIGN AND DIRECTED EVOLUTION
Descriptor:Deoxyribose phosphate aldolase, 5-nitro-1H-benzotriazole
Authors:Khersonsky, O., Rothlisberge, D., Wollacott, A.M., Murphy, P., Dym, O., Albeck, S., Kiss, G., Houk, K.N., Baker, D., Tawfik, D.S., Israel Structural Proteomics Center (ISPC)
Deposit date:2010-12-20
Release date:2011-02-09
Last modified:2014-03-19
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution
J.Mol.Biol., 407, 2011
3U1V
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X-RAY STRUCTURE OF DE NOVO DESIGN CYSTEINE ESTERASE FR29, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR52
Descriptor:De Novo design cysteine esterase FR29
Authors:Kuzin, A., Su, M., Vorobiev, S.M., Seetharaman, J., Patel, D., Xiao, R., Ciccosanti, C., 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:2011-09-30
Release date:2011-12-07
Last modified:2013-12-11
Method:X-RAY DIFFRACTION (2.797 Å)
Cite:Computational design of catalytic dyads and oxyanion holes for ester hydrolysis.
J.Am.Chem.Soc., 134, 2012
3UXA
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DESIGNED PROTEIN KE59 R1 7/10H
Descriptor:Kemp eliminase KE59 R1 7/10H, PHOSPHATE ION
Authors:Khersonsky, O., Kiss, G., Roethlisberger, D., Dym, O., Albeck, S., Houk, K.N., Baker, D., Tawfik, D.S., Israel Structural Proteomics Center (ISPC)
Deposit date:2011-12-05
Release date:2012-06-06
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59.
Proc.Natl.Acad.Sci.USA, 109, 2012
3UXD
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DESIGNED PROTEIN KE59 R1 7/10H WITH DICHLOROBENZOTRIAZOLE (DBT)
Descriptor:Kemp eliminase KE59 R1 7/10H, 5,7-dichloro-1H-benzotriazole, PHOSPHATE ION
Authors:Khersonsky, O., Kiss, G., Roethlisberger, D., Dym, O., Albeck, S., Houk, K.N., Baker, D., Tawfik, D.S., Israel Structural Proteomics Center (ISPC)
Deposit date:2011-12-05
Release date:2012-06-06
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59.
Proc.Natl.Acad.Sci.USA, 109, 2012
3UY7
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DESIGNED PROTEIN KE59 R1 7/10H WITH G130S MUTATION
Descriptor:Kemp eliminase KE59 R1 7/10H, SULFATE ION, SODIUM ION
Authors:Khersonsky, O., Kiss, G., Roethlisberger, D., Dym, O., Albeck, S., Houk, K.N., Baker, D., Tawfik, D.S., Israel Structural Proteomics Center (ISPC)
Deposit date:2011-12-06
Release date:2012-06-27
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59.
Proc.Natl.Acad.Sci.USA, 109, 2012
3UY8
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DESIGNED PROTEIN KE59 R5_11/5F
Descriptor:Kemp eliminase KE59 R5_11/5F, SULFATE ION
Authors:Khersonsky, O., Kiss, G., Roethlisberger, D., Dym, O., Albeck, S., Houk, K.N., Baker, D., Tawfik, D.S., Israel Structural Proteomics Center (ISPC)
Deposit date:2011-12-06
Release date:2012-06-06
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59.
Proc.Natl.Acad.Sci.USA, 109, 2012
3UYC
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DESIGNED PROTEIN KE59 R8_2/7A
Descriptor:Kemp eliminase KE59 R8_2/7A, PHOSPHATE ION
Authors:Khersonsky, O., Kiss, G., Roethlisberger, D., Dym, O., Albeck, S., Houk, K.N., Baker, D., Tawfik, D.S., Israel Structural Proteomics Center (ISPC)
Deposit date:2011-12-06
Release date:2012-06-06
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59.
Proc.Natl.Acad.Sci.USA, 109, 2012
3UZ5
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DESIGNED PROTEIN KE59 R13 3/11H
Descriptor:Kemp eliminase KE59 R13 3/11H, 5,7-dichloro-1H-benzotriazole, PHOSPHATE ION, ...
Authors:Khersonsky, O., Kiss, G., Roethlisberger, D., Dym, O., Albeck, S., Houk, K.N., Baker, D., Tawfik, D.S., Israel Structural Proteomics Center (ISPC)
Deposit date:2011-12-07
Release date:2012-06-06
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59.
Proc.Natl.Acad.Sci.USA, 109, 2012
3UZJ
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DESIGNED PROTEIN KE59 R13 3/11H WITH BENZOTRIAZOLE
Descriptor:Kemp eliminase KE59 R13 3/11H, 1H-benzotriazole, PHOSPHATE ION
Authors:Khersonsky, O., Kiss, G., Roethlisberger, D., Dym, O., Albeck, S., Houk, K.N., Baker, D., Tawfik, D.S., Israel Structural Proteomics Center (ISPC)
Deposit date:2011-12-07
Release date:2012-06-06
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59.
Proc.Natl.Acad.Sci.USA, 109, 2012
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:2019-05-15
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
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:2019-05-15
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
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:2019-05-15
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
4CDL
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CRYSTAL STRUCTURE OF RETRO-ALDOLASE RA110.4-6 COMPLEXED WITH INHIBITOR 1-(6-METHOXY-2-NAPHTHALENYL)-1,3-BUTANEDIONE
Descriptor:STEROID DELTA-ISOMERASE, (2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one
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
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Active Site Plasticity of a Computationally Designed Retro-Aldolase Enzyme
To be Published
4GMR
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CRYSTAL STRUCTURE OF ENGINEERED PROTEIN. NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR266.
Descriptor:OR266 DE NOVO PROTEIN, NITRATE ION
Authors:Vorobiev, S., Su, M., Parmeggiani, F., Seetharaman, J., Huang, P.-S., Mao, M., Xiao, R., Lee, D., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-08-16
Release date:2012-08-29
Last modified:2017-04-12
Method:X-RAY DIFFRACTION (2.377 Å)
Cite:Computational design of self-assembling cyclic protein homo-oligomers.
NAT.CHEM., 9, 2017
4GPM
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CRYSTAL STRUCTURE OF ENGINEERED PROTEIN. NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR264.
Descriptor:Engineered Protein OR264
Authors:Vorobiev, S., Su, M., Parmeggiani, F., Seetharaman, J., Huang, P.-S., Maglaqui, M., Xiao, R., Lee, D., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-08-21
Release date:2012-09-05
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.002 Å)
Cite:Computational design of self-assembling cyclic protein homo-oligomers.
NAT.CHEM., 9, 2017
4HB5
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CRYSTAL STRUCTURE OF ENGINEERED PROTEIN. NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR267.
Descriptor:Engineered Protein
Authors:Vorobiev, S., Su, M., Parmeggiani, F., Seetharaman, J., Huang, P.-S., Maglaqui, M., Xiao, R., Lee, D., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-09-27
Release date:2012-10-10
Last modified:2017-04-12
Method:X-RAY DIFFRACTION (2.294 Å)
Cite:Computational design of self-assembling cyclic protein homo-oligomers.
NAT.CHEM., 9, 2017
4HHU
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CRYSTAL STRUCTURE OF ENGINEERED PROTEIN. NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR280.
Descriptor:OR280, 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL, TETRAETHYLENE GLYCOL
Authors:Vorobiev, S., Lew, S., Lin, Y.-R., Seetharaman, J., Castelllanos, J., Maglaqui, M., Xiao, R., Lee, D., Koga, N., Koga, R., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-10-10
Release date:2012-10-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of Engineered Protein OR280.
To be Published
4HQD
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CRYSTAL STRUCTURE OF ENGINEERED PROTEIN. NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR265.
Descriptor:Engineered Protein OR265
Authors:Vorobiev, S., Su, M., Parmeggiani, F., Seetharaman, J., Huang, P.-S., Maglaqui, M., Xiao, R., Lee, D., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-10-25
Release date:2012-11-14
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.433 Å)
Cite:Crystal Structure of Engineered Protein OR265.
To be Published
4HXT
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CRYSTAL STRUCTURE OF ENGINEERED PROTEIN. NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR329
Descriptor:De Novo Protein OR329
Authors:Vorobiev, S., Su, M., Parmeggiani, F., Seetharaman, J., Huang, P.-S., Maglaqui, M., Xiao, X., Lee, D., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-11-12
Release date:2012-11-21
Last modified:2017-04-12
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Computational design of self-assembling cyclic protein homo-oligomers.
NAT.CHEM., 9, 2017
4IJB
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CRYSTAL STRUCTURE OF ENGINEERED PROTEIN, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR288
Descriptor:Engineered Protein OR288
Authors:Vorobiev, S., Su, M., Bick, M.J., Seetharaman, J., Khare, S., Maglaqui, M., Xiao, R., Lee, D., Day, A., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Hunt, J., Tong, L., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-12-21
Release date:2013-01-16
Last modified:2013-02-27
Method:X-RAY DIFFRACTION (1.739 Å)
Cite:Crystal Structure of Engineered Protein OR288.
To be Published