5TVV
 
 | | Computationally Designed Fentanyl Binder - Fen49* Apo | | Descriptor: | Endo-1,4-beta-xylanase A, POTASSIUM ION | | Authors: | Bick, M.J, Greisen, P.J, Morey, K.J, Antunes, A.S, La, D, Sankaran, B, Reymond, L, Johnsson, K, Medford, J.I, Baker, D. | | Deposit date: | 2016-11-10 | | Release date: | 2017-10-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Computational design of environmental sensors for the potent opioid fentanyl.
Elife, 6, 2017
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6BEO
 | | Solution structure of de novo macrocycle design9.1 | | Descriptor: | (DPR)PY(DHI)PKDL(DGN) | | Authors: | Shortridge, M.D, Hosseinzadeh, P, Pardo-Avila, F, Varani, G, Baker, D. | | Deposit date: | 2017-10-25 | | Release date: | 2017-12-27 | | Last modified: | 2024-11-06 | | Method: | SOLUTION NMR | | Cite: | Comprehensive computational design of ordered peptide macrocycles.
Science, 358, 2017
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6BER
 | | Solution structure of de novo macrocycle design10.2 | | Descriptor: | E(DVA)DP(DGL)(DHI)(DPR)N(DAL)(DPR) | | Authors: | Shortridge, M.D, Hosseinzadeh, P, Pardo-Avila, F, Varani, G, Baker, D. | | Deposit date: | 2017-10-25 | | Release date: | 2017-12-27 | | Last modified: | 2024-10-23 | | Method: | SOLUTION NMR | | Cite: | Comprehensive computational design of ordered peptide macrocycles.
Science, 358, 2017
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6BEQ
 | | Solution structure of de novo macrocycle design10.1 | | Descriptor: | AAR(DVA)(DPR)R(DLE)(DTH)PE | | Authors: | Shortridge, M.D, Hosseinzadeh, P, Pardo-Avila, F, Varani, G, Baker, D. | | Deposit date: | 2017-10-25 | | Release date: | 2018-01-10 | | Last modified: | 2024-11-06 | | Method: | SOLUTION NMR | | Cite: | Comprehensive computational design of ordered peptide macrocycles.
Science, 358, 2017
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6BEU
 | | Solution structure of de novo macrocycle design14_ss | | Descriptor: | (DCY)N(DVA)(DPR)DVYC(DPR)(DSG)KY(DVA)(DPR) | | Authors: | Shortridge, M.D, Hosseinzadeh, P, Pardo-Avila, F, Varani, G, Baker, D. | | Deposit date: | 2017-10-25 | | Release date: | 2017-12-27 | | Last modified: | 2024-10-30 | | Method: | SOLUTION NMR | | Cite: | Comprehensive computational design of ordered peptide macrocycles.
Science, 358, 2017
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5TVY
 | | Computationally Designed Fentanyl Binder - Fen49 | | Descriptor: | 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL, Endo-1,4-beta-xylanase A | | Authors: | Bick, M.J, Greisen, P.J, Morey, K.J, Antunes, M.S, La, D, Sankaran, B, Reymond, L, Johnsson, K, Medford, J.I, Baker, D. | | Deposit date: | 2016-11-10 | | Release date: | 2017-10-04 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Computational design of environmental sensors for the potent opioid fentanyl.
Elife, 6, 2017
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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: | 2024-11-06 | | 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
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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
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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
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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: | 2024-10-23 | | 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
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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: | 2024-10-09 | | 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
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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
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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: | 2024-10-23 | | 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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5EC0
 | | Crystal Structure of Actin-like protein Alp7A | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Alp7A, GLYCEROL, ... | | Authors: | Petek, N.A, Kraemer, J.A, Mullins, R.D, Agard, D.A, DiMaio, F, Baker, D. | | Deposit date: | 2015-10-20 | | Release date: | 2016-11-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure and function of Alp7A reveal both conserved and unique features of plasmid segregation.
To Be Published
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6UFA
 | | S4 symmetric peptide design number 1, Tim zinc-bound form | | Descriptor: | S4-1, Tim, Zinc-bound form, ... | | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | | Deposit date: | 2019-09-24 | | Release date: | 2020-12-02 | | Last modified: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (0.77 Å) | | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry.
Protein Sci., 29, 2020
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6UF4
 | | S2 symmetric peptide design number 4 crystal form 2, Pugsley | | Descriptor: | S2-4, Pusgley crystal form 2 | | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | | Deposit date: | 2019-09-23 | | Release date: | 2020-12-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry.
Protein Sci., 29, 2020
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6UF9
 | | S4 symmetric peptide design number 1, Tim apo form | | Descriptor: | S4-1, Tim apo-form, SULFATE ION | | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | | Deposit date: | 2019-09-24 | | Release date: | 2020-12-02 | | Last modified: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry.
Protein Sci., 29, 2020
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6UG2
 | | C2 symmetric peptide design number 1, Zappy, crystal form 2 | | Descriptor: | C2-1, Zappy, crystal form 2, ... | | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | | Deposit date: | 2019-09-25 | | Release date: | 2020-12-02 | | Last modified: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry.
Protein Sci., 29, 2020
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6UG6
 | | C3 symmetric peptide design number 1, Sporty, crystal form 2 | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, C3-1, ... | | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | | Deposit date: | 2019-09-25 | | Release date: | 2020-12-02 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry.
Protein Sci., 29, 2020
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6UDW
 | | S2 symmetric peptide design number 3 crystal form 2, Lurch | | Descriptor: | S2-3, Lurch crystal form 2 | | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | | Deposit date: | 2019-09-19 | | Release date: | 2020-09-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry.
Protein Sci., 29, 2020
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6UGB
 | | C3 symmetric peptide design number 2, Baby Basil | | Descriptor: | C3 symmetric peptide design number 2, Baby Basil, CHLORIDE ION, ... | | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | | Deposit date: | 2019-09-26 | | Release date: | 2020-12-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry.
Protein Sci., 29, 2020
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6UF7
 | | S2 symmetric peptide design number 5, Uncle Fester | | Descriptor: | S2-5, Uncle Fester | | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | | Deposit date: | 2019-09-23 | | Release date: | 2020-12-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (0.8 Å) | | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry.
Protein Sci., 29, 2020
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6UF8
 | | S2 symmetric peptide design number 6, London Bridge | | Descriptor: | S2-6, London Bridge | | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | | Deposit date: | 2019-09-23 | | Release date: | 2020-12-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (0.8 Å) | | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry.
Protein Sci., 29, 2020
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6UFU
 | | C2 symmetric peptide design number 1, Zappy, crystal form 1 | | Descriptor: | C2-1, Zappy, crystal form 1 | | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | | Deposit date: | 2019-09-25 | | Release date: | 2020-12-02 | | Last modified: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (1.101 Å) | | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry.
Protein Sci., 29, 2020
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6UG3
 | | C3 symmetric peptide design number 1, Sporty, crystal form 1 | | Descriptor: | C3-1, Sporty, crystal form 1, ... | | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | | Deposit date: | 2019-09-25 | | Release date: | 2020-12-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry.
Protein Sci., 29, 2020
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