Author results

3U1O
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THREE DIMENSIONAL STRUCTURE OF DE NOVO DESIGNED CYSTEINE ESTERASE ECH19, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR49
Descriptor:De Novo design cysteine esterase ECH19, SULFATE ION, SODIUM ION
Authors:Kuzin, A., Su, M., Lew, S., Forouhar, F., Seetharaman, J., Daya, P., 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:2011-10-26
Last modified:2013-12-11
Method:X-RAY DIFFRACTION (2.494 Å)
Cite:Computational design of catalytic dyads and oxyanion holes for ester hydrolysis.
J.Am.Chem.Soc., 134, 2012
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
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
3UAK
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CRYSTAL STRUCTURE OF DE NOVO DESIGNED CYSTEINE ESTERASE ECH14, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR54
Descriptor:De Novo designed cysteine esterase ECH14
Authors:Kuzin, A., Su, M., Seetharaman, J., Sahdev, S., Xiao, R., Ciccosanti, C., Richter, F., Everett, J.K., Nair, R., Acton, T.B., Rost, B., Baker, D., Montelione, G.T., Hunt, J.F., Tong, L., Northeast Structural Genomics Consortium (NESG)
Deposit date:2011-10-21
Release date:2011-12-07
Last modified:2013-12-11
Method:X-RAY DIFFRACTION (3.232 Å)
Cite:Computational design of catalytic dyads and oxyanion holes for ester hydrolysis.
J.Am.Chem.Soc., 134, 2012
3U19
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CRYSTAL STRUCTURE OF ACYLENZYME INTERMEDIATE OF DE NOVO DESIGNED CYSTEINE ESTERASE ECH13, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR51
Descriptor:artificial protein OR51, GLYCEROL
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:2011-10-26
Method:X-RAY DIFFRACTION (2 Å)
Cite:CRYSTAL STRUCTURE OF ACYLENZYME INTERMEDIATE OF DE NOVO DESIGNED CYSTEINE ESTERASE ECH13, Northeast Structural Genomics Consortium Target OR51
To be Published
4E88
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CRYSTAL STRUCTURE OF DE NOVO DESIGNED CYSTEINE ESTERASE ECH13, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR51
Descriptor:DE NOVO DESIGNED CYSTEINE ESTERASE ECH13, GLYCEROL
Authors:Kuzin, A., Su, M., Seetharaman, J., Xiao, X., Sahdev, S., Ciccosanti, C., Richter, F., Everett, J.K., Acton, T.B., Montelione, G.T., Hunt, J.F., Tong, L., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-03-19
Release date:2012-04-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Northeast Structural Genomics Consortium Target OR51
To be Published
4JXI
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DIRECTED EVOLUTION AND RATIONAL DESIGN OF A DE NOVO DESIGNED ESTERASE TOWARD IMPROVED CATALYSIS. NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR184
Descriptor:design cystein esterase, 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
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
5L7P
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IN SILICO-POWERED SPECIFIC INCORPORATION OF PHOTOCAGED DOPA AT MULTIPLE PROTEIN SITES
Descriptor:Tyrosine--tRNA ligase, PENTAETHYLENE GLYCOL, CALCIUM ION, ...
Authors:Hauf, M., Richter, F., Schneider, T., Martins, B.M., Baumann, T., Durkin, P., Dobbek, H., Moeglich, A., Budisa, N.
Deposit date:2016-06-03
Release date:2017-09-13
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Photoactivatable Mussel-Based Underwater Adhesive Proteins by an Expanded Genetic Code.
Chembiochem, 18, 2017
3TP4
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CRYSTAL STRUCTURE OF ENGINEERED PROTEIN AT THE RESOLUTION 1.98A, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR128
Descriptor:computational Design of Enzyme, ACETIC ACID, MAGNESIUM ION, ...
Authors:Kuzin, A., Su, M., Seetharaman, J., Rajagopalan, S., Everett, J.K., Nair, R., Acton, T.B., Rost, B., Baker, D., Montelione, G.T., Hunt, J.F., Tong, L., Northeast Structural Genomics Consortium (NESG)
Deposit date:2011-09-07
Release date:2011-10-05
Last modified:2014-05-14
Method:X-RAY DIFFRACTION (1.979 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
3V45
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CRYSTAL STRUCTURE OF DE NOVO DESIGNED SERINE HYDROLASE OSH55, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR130
Descriptor:Serine hydrolase OSH55, CHLORIDE ION, SODIUM ION
Authors:Kuzin, A., Su, M., Seetharaman, J., Maglaqui, M., Xiao, R., Kohan, E., Rajagopalan, S., Everett, J.K., Nair, R., Acton, T.B., Rost, B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2011-12-14
Release date:2012-01-04
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
4DRT
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THREE DIMENSIONAL STRUCTURE OF DE NOVO DESIGNED SERINE HYDROLASE OSH26, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR89
Descriptor:de novo designed serine hydrolase, OR89, SODIUM ION, ...
Authors:Kuzin, A., Su, M., Rajagopalan, S., Seetharaman, J., Sahdev, S., Xiao, R., Ciccosanti, C., Baker, D., Everett, J.K., Acton, T.B., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-02-17
Release date:2012-04-18
Last modified:2014-10-08
Method:X-RAY DIFFRACTION (2.002 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
4ESS
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CRYSTAL STRUCTURE OF E6D/L155R VARIANT OF DE NOVO DESIGNED SERINE HYDROLASE OSH55, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR187
Descriptor:OR187
Authors:Kuzin, A., Su, M., Seetharaman, J., Kornhaber, K., Kornhaber, G., Rajagopalan, S., Baker, D., Everett, J.K., Acton, T.B., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-04-23
Release date:2012-06-13
Last modified:2014-05-14
Method:X-RAY DIFFRACTION (1.9971 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
4ETJ
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CRYSTAL STRUCTURE OF E6H VARIANT OF DE NOVO DESIGNED SERINE HYDROLASE OSH55, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR185
Descriptor:Serine hydrolase, CHLORIDE ION, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ...
Authors:Kuzin, A., Su, M., Seetharaman, J., Kornhaber, K., Kornhaber, G., Rajagopalan, S., Baker, D., Everett, J.K., Acton, T.B., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-04-24
Release date:2012-06-13
Last modified:2014-05-14
Method:X-RAY DIFFRACTION (2.203 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
4ETK
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CRYSTAL STRUCTURE OF E6A/L130D/A155H VARIANT OF DE NOVO DESIGNED SERINE HYDROLASE, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR186
Descriptor:De novo designed serine hydrolase, SODIUM ION
Authors:Kuzin, A., Su, M., Seetharaman, J., Kornhaber, K., Kornhaber, G., Rajagopalan, S., Baker, D., Everett, J.K., Acton, T.B., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-04-24
Release date:2012-06-13
Last modified:2014-05-14
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
4F2V
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CRYSTAL STRUCTURE OF DE NOVO DESIGNED SERINE HYDROLASE, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR165
Descriptor:De novo designed serine hydrolase, DODECYL-ALPHA-D-MALTOSIDE, DI(HYDROXYETHYL)ETHER
Authors:Kuzin, A., Lew, S., Seetharaman, J., Maglaqui, M., Xiao, R., Kohan, E., Rajagopalan, S., Everett, J.K., Acton, T.B., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-05-08
Release date:2012-05-30
Last modified:2014-05-14
Method:X-RAY DIFFRACTION (2.493 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
4JCA
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CRYSTAL STRUCTURE OF THE APO FORM OF THE EVOLVED VARIANT OF THE COMPUTATIONALLY DESIGNED SERINE HYDROLASE, OSH55.4_H1. NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR273
Descriptor:serine hydrolase, RUBIDIUM ION, CITRIC ACID
Authors:Kuzin, A.P., Lew, S., Rajagopalan, S., Seetharaman, J., Tong, S., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2013-02-21
Release date:2013-03-20
Last modified:2014-10-08
Method:X-RAY DIFFRACTION (2.411 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
4JLL
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CRYSTAL STRUCTURE OF THE EVOLVED VARIANT OF THE COMPUTATIONALLY DESIGNED SERINE HYDROLASE, OSH55.4_H1 COVALENTLY BOUND WITH FP-ALKYNE, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR273
Descriptor:Evolved variant of computationally designed serine hydrolase OSH55.4_H1, ethyl (R)-{10-[(hept-6-yn-1-ylcarbamoyl)oxy]decyl}phosphonofluoridate, CHLORIDE ION, ...
Authors:Kuzin, A., Lew, S., Rajagopalan, S., Seetharaman, J., Tong, S., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2013-03-12
Release date:2013-04-10
Last modified:2014-05-14
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
4JVV
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CRYSTAL STRUCTURE OF THE EVOLVED VARIANT OF THE COMPUTATIONALLY DESIGNED SERINE HYDROLASE, OSH55.4_H1, COVALENTLY BOUND WITH DIISOPROPYL FLUOROPHOSPHATE (DFP), NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR273
Descriptor:evolved variant of the computationally designed serine hydrolase
Authors:Kuzin, A., Lew, S., Rajagopalan, S., Seetharaman, J., Tong, S., Everett, J.K., Acton, T.B., Baker, D., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Deposit date:2013-03-26
Release date:2013-04-24
Last modified:2014-05-14
Method:X-RAY DIFFRACTION (2.288 Å)
Cite:Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
4TVW
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RESORUFIN LIGASE WITH BOUND RESORUFIN-AMP ANALOG
Descriptor:Lipoate-protein ligase A, 5'-O-{[5-(7-hydroxy-3-oxo-3H-phenoxazin-2-yl)pentanoyl]sulfamoyl}adenosine
Authors:Goldman, P.J., Drennan, C.L.
Deposit date:2014-06-28
Release date:2014-10-22
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (3.505 Å)
Cite:Computational design of a red fluorophore ligase for site-specific protein labeling in living cells.
Proc.Natl.Acad.Sci.USA, 111, 2014
4TVY
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APO RESORUFIN LIGASE
Descriptor:Lipoate-protein ligase A, 5-(3,7-dihydroxy-10H-phenoxazin-2-yl)pentanamide
Authors:Goldman, P.J., Drennan, C.L.
Deposit date:2014-06-28
Release date:2014-10-22
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.151 Å)
Cite:Computational design of a red fluorophore ligase for site-specific protein labeling in living cells.
Proc.Natl.Acad.Sci.USA, 111, 2014