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computationally designed macrocycle
Descriptor:	computationally designed cyclic peptide D8.3.p2
Authors:	Bhardwaj, G, Baker, D, Rettie, S, Glynn, C, Sawaya, M.
Deposit date:	2022-03-17
Release date:	2022-09-14
Last modified:	2022-09-28
Method:	X-RAY DIFFRACTION (0.85 Å)
Cite:	Accurate de novo design of membrane-traversing macrocycles. Cell, 185, 2022

6XBF

Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1G
Descriptor:	BlaNDM-4_1_JQ348841, ZINC ION, macrocycle inhibitor NDM1i-1G
Authors:	Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J.
Deposit date:	2020-06-05
Release date:	2021-03-31
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (2.2 Å)
Cite:	Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1. Proc.Natl.Acad.Sci.USA, 118, 2021

6XBE

Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1F
Descriptor:	BlaNDM-4_1_JQ348841, ZINC ION, macrocycle inhibitor NDM1i-1F
Authors:	Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J.
Deposit date:	2020-06-05
Release date:	2021-03-31
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1. Proc.Natl.Acad.Sci.USA, 118, 2021

6XCI

Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-3D
Descriptor:	ACETATE ION, BlaNDM-4_1_JQ348841, CADMIUM ION, ...
Authors:	Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J.
Deposit date:	2020-06-08
Release date:	2021-03-31
Last modified:	2023-11-15
Method:	X-RAY DIFFRACTION (1.6 Å)
Cite:	Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1. Proc.Natl.Acad.Sci.USA, 118, 2021

8CTO

Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in d6-DMSO with cis/trans switching (B-CT conformation)
Descriptor:	Cyclic peptide D8.31 DAL-DPR-MLU-DVA-DAL-DPR-MLU-DVA
Authors:	Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:	2022-05-16
Release date:	2022-09-14
Last modified:	2022-09-28
Method:	SOLUTION NMR
Cite:	Accurate de novo design of membrane-traversing macrocycles. Cell, 185, 2022

8CUN

Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in 50% d6-DMSO and 50% water with cis/trans switching (CC conformation, 50%)
Descriptor:	Cyclic peptide D8.21 DVA-MLE-DPR-LEU-DVA-MLE-DPR-LEU
Authors:	Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:	2022-05-17
Release date:	2022-09-14
Last modified:	2022-09-28
Method:	SOLUTION NMR
Cite:	Accurate de novo design of membrane-traversing macrocycles. Cell, 185, 2022

8CWA

Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in CDCl3 with cis/trans switching (TC conformation, 53%)
Descriptor:	Cyclic peptide D8.21 DVA-MLE-DPR-LEU-DVA-MLE-DPR-LEU
Authors:	Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:	2022-05-18
Release date:	2022-09-14
Last modified:	2022-09-28
Method:	SOLUTION NMR
Cite:	Accurate de novo design of membrane-traversing macrocycles. Cell, 185, 2022

6WHO

Histone deacetylases complex with peptide macrocycles
Descriptor:	2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Histone deacetylase 2, SODIUM ION, ...
Authors:	Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D.
Deposit date:	2020-04-08
Release date:	2021-04-21
Last modified:	2023-11-15
Method:	X-RAY DIFFRACTION (2.2 Å)
Cite:	Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites. Nat Commun, 12, 2021

6WHN

Histone deacetylases complex with peptide macrocycles
Descriptor:	2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, DI(HYDROXYETHYL)ETHER, Histone deacetylase 2, ...
Authors:	Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D.
Deposit date:	2020-04-08
Release date:	2021-04-21
Last modified:	2023-11-15
Method:	X-RAY DIFFRACTION (1.54 Å)
Cite:	Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites. Nat Commun, 12, 2021

6WHQ

Histone deacetylases complex with peptide macrocycles
Descriptor:	2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Histone deacetylase 2, SODIUM ION, ...
Authors:	Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D.
Deposit date:	2020-04-08
Release date:	2021-04-21
Last modified:	2023-11-15
Method:	X-RAY DIFFRACTION (2.35 Å)
Cite:	Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites. Nat Commun, 12, 2021

6WSJ

Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with cyclopeptide des4.3.1
Descriptor:	1,2-ETHANEDIOL, Hdac6 protein, POTASSIUM ION, ...
Authors:	Watson, P.R, Christianson, D.W.
Deposit date:	2020-05-01
Release date:	2021-04-28
Last modified:	2023-11-15
Method:	X-RAY DIFFRACTION (1.7 Å)
Cite:	Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites. Nat Commun, 12, 2021

6WHZ

Histone deacetylases complex with peptide macrocycles
Descriptor:	Histone deacetylase 2, SODIUM ION, TETRAETHYLENE GLYCOL, ...
Authors:	Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D.
Deposit date:	2020-04-08
Release date:	2021-04-21
Last modified:	2023-11-15
Method:	X-RAY DIFFRACTION (2.9 Å)
Cite:	Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites. Nat Commun, 12, 2021

6WI3

Histone deacetylases complex with peptide macrocycles
Descriptor:	(SHA)W(DTH)DN(DSN)(DME)(DAS)K peptide macrocycle, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Histone deacetylase 2, ...
Authors:	Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D.
Deposit date:	2020-04-08
Release date:	2021-04-21
Last modified:	2023-11-15
Method:	X-RAY DIFFRACTION (2.35 Å)
Cite:	Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites. Nat Commun, 12, 2021

7UBF

Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in 50% d6-DMSO and 50% water with cis/trans switching (CC conformation, 50%)
Descriptor:	Cyclic peptide D8.21 DVA-MLE-DPR-LEU-DVA-MLE-DPR-LEU
Authors:	Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:	2022-03-14
Release date:	2022-09-14
Last modified:	2022-09-28
Method:	SOLUTION NMR
Cite:	Accurate de novo design of membrane-traversing macrocycles. Cell, 185, 2022

7UBD

Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in d6-DMSO with cis/trans switching (A-CC conformation)
Descriptor:	Cyclic peptide D8.31 DAL-DPR-MLU-DVA-DAL-DPR-MLU-DVA
Authors:	Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:	2022-03-14
Release date:	2022-09-14
Last modified:	2022-09-28
Method:	SOLUTION NMR
Cite:	Accurate de novo design of membrane-traversing macrocycles. Cell, 185, 2022

7UBI

Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in CDCl3 with cis/trans switching (TT conformation, 47%)
Descriptor:	Cyclic peptide D8.21 DVA-MLE-DPR-LEU-DVA-MLE-DPR-LEU
Authors:	Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:	2022-03-14
Release date:	2022-09-14
Last modified:	2022-09-28
Method:	SOLUTION NMR
Cite:	Accurate de novo design of membrane-traversing macrocycles. Cell, 185, 2022

7UZL

Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in CDCl3 with cis/trans switching (B-TC conformation)
Descriptor:	Cyclic peptide D9.16 DPR-MAA-ALA-DVA-MLE-LEU-LEU-PRO-DLE
Authors:	Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:	2022-05-09
Release date:	2022-09-14
Last modified:	2022-09-28
Method:	SOLUTION NMR
Cite:	Accurate de novo design of membrane-traversing macrocycles. Cell, 185, 2022

7UBC

Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in d6-DMSO with cis/trans switching
Descriptor:	Cyclic peptide D9.16 DPR-MAA-ALA-DVA-MLE-LEU-LEU-PRO-DLE
Authors:	Ramelot, T.A, Tejero, R, Monteltione, G.T.
Deposit date:	2022-03-14
Release date:	2022-09-14
Last modified:	2022-09-28
Method:	SOLUTION NMR
Cite:	Accurate de novo design of membrane-traversing macrocycles. Cell, 185, 2022

7UBE

Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in d6-DMSO with cis/trans switching
Descriptor:	Cyclic peptide D8.21 DVA-MLE-DPR-LEU-DVA-MLE-DPR-LEU
Authors:	Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:	2022-03-14
Release date:	2022-09-14
Last modified:	2022-09-28
Method:	SOLUTION NMR
Cite:	Accurate de novo design of membrane-traversing macrocycles. Cell, 185, 2022

7UBG

Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in CDCl3 with cis/trans switching (A-TT conformation)
Descriptor:	Cyclic peptide D9.16 DPR-MAA-ALA-DVA-MLE-LEU-LEU-PRO-DLE
Authors:	Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:	2022-03-14
Release date:	2022-09-14
Last modified:	2022-09-28
Method:	SOLUTION NMR
Cite:	Accurate de novo design of membrane-traversing macrocycles. Cell, 185, 2022

7UBH

Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in CDCl3 with cis/trans switching
Descriptor:	Cyclic peptide D8.31 DAL-DPR-MLU-DVA-DAL-DPR-MLU-DVA
Authors:	Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:	2022-03-14
Release date:	2022-09-14
Last modified:	2022-09-28
Method:	SOLUTION NMR
Cite:	Accurate de novo design of membrane-traversing macrocycles. Cell, 185, 2022

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
Method:	X-RAY DIFFRACTION (1.1 Å)
Cite:	Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020

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
Method:	X-RAY DIFFRACTION (0.77 Å)
Cite:	Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020

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
Method:	X-RAY DIFFRACTION (1.1 Å)
Cite:	Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020

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
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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Displayed results:	25
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