3GEQ
 
 | | Structural basis for the chemical rescue of Src kinase activity | | Descriptor: | 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Muratore, K.E, Seeliger, M.A, Wang, Z, Fomina, D, Neiswinger, J, Havranek, J.J, Baker, D, Kuriyan, J, Cole, P.A. | | Deposit date: | 2009-02-25 | | Release date: | 2009-04-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Comparative analysis of mutant tyrosine kinase chemical rescue.
Biochemistry, 48, 2009
|
|
4A29
 | | Structure of the engineered retro-aldolase RA95.0 | | Descriptor: | 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE, D-MALATE, ENGINEERED RETRO-ALDOL ENZYME RA95.0 | | 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: | 2023-12-20 | | 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
 | | Structure of the engineered retro-aldolase RA95.5-5 | | Descriptor: | 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE, INDOLE-3-GLYCEROL PHOSPHATE SYNTHASE | | 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: | 2023-12-20 | | 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
 | | Structure of the engineered retro-aldolase RA95.5 | | Descriptor: | 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE, INDOLE-3-GLYCEROL PHOSPHATE SYNTHASE | | 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: | 2023-12-20 | | 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
 | | 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
|
|
5V2O
 | | De Novo Design of Novel Covalent Constrained Meso-size Peptide Scaffolds with Unique Tertiary Structures | | Descriptor: | 1,3,5-BENZENETRICARBOXYLIC ACID, GLYCEROL, NONAETHYLENE GLYCOL, ... | | Authors: | Dang, B, Wu, H, Mulligan, V.K, Mravic, M, Wu, Y, Lemmin, T, Ford, A, Silva, D, Baker, D, DeGrado, W.F. | | Deposit date: | 2017-03-06 | | Release date: | 2017-10-04 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5V2G
 | | De Novo Design of Novel Covalent Constrained Meso-size Peptide Scaffolds with Unique Tertiary Structures | | Descriptor: | 1,3,5-tris(bromomethyl)benzene, 20-mer Peptide | | Authors: | Dang, B, Wu, H, Mulligan, V.K, Mravic, M, Wu, Y, Lemmin, T, Ford, A, Silva, D, Baker, D, DeGrado, W.F. | | Deposit date: | 2017-03-03 | | Release date: | 2017-09-27 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
3UYC
 | | 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: | 2023-09-13 | | 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
|
|
3UXD
 | | Designed protein KE59 R1 7/10H with dichlorobenzotriazole (DBT) | | Descriptor: | 5,7-dichloro-1H-benzotriazole, 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: | 2023-09-13 | | 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
|
|
3UXA
 | | 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: | 2023-09-13 | | 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
|
|
3UY7
 | | Designed protein KE59 R1 7/10H with G130S mutation | | Descriptor: | Kemp eliminase KE59 R1 7/10H, SODIUM ION, 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: | 2012-06-27 | | Last modified: | 2023-09-13 | | 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
|
|
3UZ5
 | | Designed protein KE59 R13 3/11H | | Descriptor: | 5,7-dichloro-1H-benzotriazole, Kemp eliminase KE59 R13 3/11H, 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: | 2023-09-13 | | 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
 | | Designed protein KE59 R13 3/11H with benzotriazole | | Descriptor: | 1H-benzotriazole, Kemp eliminase KE59 R13 3/11H, 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: | 2023-09-13 | | 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
|
|
3UY8
 | | 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: | 2023-09-13 | | 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
|
|
2LCB
 | | Solution Structure of a Minor and Transiently Formed State of a T4 Lysozyme Mutant | | Descriptor: | Lysozyme | | Authors: | Bouvignies, G, Vallurupalli, P, Hansen, D, Correia, B, Lange, O, Bah, A, Vernon, R.M, Dahlquist, F.W, Baker, D, Kay, L.E. | | Deposit date: | 2011-04-26 | | Release date: | 2011-08-17 | | Last modified: | 2011-09-07 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a minor and transiently formed state of a T4 lysozyme mutant.
Nature, 477, 2011
|
|
2LC9
 | | Solution Structure of a Minor and Transiently Formed State of a T4 Lysozyme Mutant | | Descriptor: | Lysozyme | | Authors: | Bouvignies, G, Vallurupalli, P, Hansen, D, Correia, B, Lange, O, Bah, A, Vernon, R.M, Dahlquist, F.W, Baker, D, Kay, L.E. | | Deposit date: | 2011-04-26 | | Release date: | 2011-08-17 | | Last modified: | 2011-09-07 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a minor and transiently formed state of a T4 lysozyme mutant.
Nature, 477, 2011
|
|
7M0Q
 | |
2FLD
 | | I-MsoI Re-Designed for Altered DNA Cleavage Specificity | | Descriptor: | 5'-D(*CP*GP*GP*AP*AP*CP*GP*GP*TP*CP*TP*CP*AP*CP*GP*AP*CP*CP*TP*TP*CP*TP*GP*C)-3', 5'-D(*GP*CP*AP*GP*AP*AP*GP*GP*TP*CP*GP*TP*GP*AP*GP*AP*CP*CP*GP*TP*TP*CP*CP*G)-3', CALCIUM ION, ... | | Authors: | Ashworth, J, Duarte, C.M, Havranek, J.J, Sussman, D, Monnat, R.J, Stoddard, B.L, Baker, D. | | Deposit date: | 2006-01-05 | | Release date: | 2006-06-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Computational redesign of endonuclease DNA binding and cleavage specificity.
Nature, 441, 2006
|
|
7MWQ
 | | Structure of De Novo designed beta sheet heterodimer LHD29A53/B53 | | Descriptor: | LHD29A53, LHD29B53 | | Authors: | Bera, A.K, Sahtoe, D.D, Kang, A, Praetorius, F, Baker, D. | | Deposit date: | 2021-05-17 | | Release date: | 2022-01-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Reconfigurable asymmetric protein assemblies through implicit negative design.
Science, 375, 2022
|
|
7MWR
 | | Structure of De Novo designed beta sheet heterodimer LHD101A53/B4 | | Descriptor: | LHD101A54, LHD101B4, MALONATE ION | | Authors: | Bera, A.K, Sahtoe, D.D, Kang, A, Praetorius, F, Baker, D. | | Deposit date: | 2021-05-17 | | Release date: | 2022-01-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Reconfigurable asymmetric protein assemblies through implicit negative design.
Science, 375, 2022
|
|
6E5C
 | | Solution NMR structure of a de novo designed double-stranded beta-helix | | Descriptor: | De novo beta protein | | Authors: | Marcos, E, Chidyausiku, T.M, McShan, A, Evangelidis, T, Nerli, S, Sgourakis, N, Tripsianes, K, Baker, D. | | Deposit date: | 2018-07-19 | | Release date: | 2018-11-07 | | Last modified: | 2018-11-14 | | Method: | SOLUTION NMR | | Cite: | De novo design of a non-local beta-sheet protein with high stability and accuracy.
Nat. Struct. Mol. Biol., 25, 2018
|
|
3TC6
 | | Crystal Structure of Engineered Protein. Northeast Structural Genomics Consortium Target OR63. | | Descriptor: | DI(HYDROXYETHYL)ETHER, Indole-3-glycerol phosphate synthase, PHOSPHATE ION | | 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: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Exploration of alternate catalytic mechanisms and optimization strategies for retroaldolase design.
J.Mol.Biol., 426, 2014
|
|
3TC7
 | | Crystal Structure of Engineered Protein. Northeast Structural Genomics Consortium Target OR62. | | Descriptor: | ACETIC ACID, Indole-3-glycerol phosphate synthase, PHOSPHATE ION | | 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: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Exploration of alternate catalytic mechanisms and optimization strategies for retroaldolase design.
J.Mol.Biol., 426, 2014
|
|
3U13
 | | Crystal Structure of de Novo design of cystein esterase ECH13 at the resolution 1.6A, Northeast Structural Genomics Consortium Target OR51 | | Descriptor: | DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, PHOSPHATE 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: | 2023-12-06 | | 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
|
|
3U1O
 | | THREE DIMENSIONAL STRUCTURE OF DE NOVO DESIGNED CYSTEINE ESTERASE ECH19, Northeast Structural Genomics Consortium Target OR49 | | Descriptor: | De Novo design cysteine esterase ECH19, SODIUM ION, SULFATE 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: | 2023-12-06 | | 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
|
|
