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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
6EGO	Crystal Structure of a de Novo Three-stranded Coiled Coil Peptide Containing an Ala Residue in the Second Coordination Sphere of the Hg(II)S3 Binding Site Descriptor: Hg(II)(GRAND CoilSerL12AL16C)3-, MERCURY (II) ION, ZINC ION Authors: Ruckthong, L, Stuckey, J.A, Pecoraro, V.L. Deposit date: 2018-08-20 Release date: 2019-04-03 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.93 Å) Cite: How Outer Coordination Sphere Modifications Can Impact Metal Structures in Proteins: A Crystallographic Evaluation. Chemistry, 25, 2019
6EGL	Crystal Structure of a de Novo Three-stranded Coiled Coil Peptide Containing a D-Leu in the Second Coordination Sphere of a Non-metalated Tris-thiolate Binding Site Descriptor: Apo-(GRAND CoilSerL12(DLE)L16C)3, POLYETHYLENE GLYCOL (N=34), ZINC ION Authors: Ruckthong, L, Stuckey, J.A, Pecoraro, V.L. Deposit date: 2018-08-20 Release date: 2019-04-03 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.4 Å) Cite: How Outer Coordination Sphere Modifications Can Impact Metal Structures in Proteins: A Crystallographic Evaluation. Chemistry, 25, 2019
1QCZ	CRYSTAL STRUCTURE OF E. COLI PURE, AN UNUSUAL MUTASE THAT CATALYZES THE CONVERSION OF N5-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE (N5-CAIR) TO 4-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE (CAIR) IN THE PURINE BIOSYNTHETIC PATHWAY Descriptor: N5-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE MUTASE Authors: Ealick, S.E, Mathews, I.I. Deposit date: 1999-05-10 Release date: 1999-11-10 Last modified: 2018-01-31 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Crystal structure of Escherichia coli PurE, an unusual mutase in the purine biosynthetic pathway. Structure Fold.Des., 7, 1999
7BG1	Structure of anti-FLAG M2 Fab domain remodeled based on proteomic sequencing Descriptor: CHLORIDE ION, SULFATE ION, anti-FLAG M2 heavy chain, ... Authors: Pronker, M.F, Snijder, J. Deposit date: 2021-01-05 Release date: 2021-07-21 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.86 Å) Cite: Mass Spectrometry-Based De Novo Sequencing of Monoclonal Antibodies Using Multiple Proteases and a Dual Fragmentation Scheme. J.Proteome Res., 20, 2021
4F2V	Crystal Structure of de novo designed serine hydrolase, Northeast Structural Genomics Consortium (NESG) Target OR165 Descriptor: DI(HYDROXYETHYL)ETHER, DODECYL-ALPHA-D-MALTOSIDE, De novo designed serine hydrolase 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: 2023-12-06 Method: X-RAY DIFFRACTION (2.493 Å) Cite: Design of activated serine-containing catalytic triads with atomic-level accuracy. Nat.Chem.Biol., 10, 2014
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
4J19	Structure of a novel telomere repeat binding protein bound to DNA Descriptor: CHLORIDE ION, DNA (5'-D(*CP*TP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*G)-3'), DNA (5'-D(*TP*CP*TP*AP*AP*CP*CP*CP*TP*AP*AP*CP*CP*CP*TP*AP*AP*CP*A)-3'), ... Authors: Kappei, D, Butter, F, Benda, C, Scheibe, M, Draskovic, I, Stevense, M, Lopes Novo, C, Basquin, C, Krastev, D.B, Kittler, R, Jessberger, R, Londono-Vallejo, A.J, Mann, M, Buchholz, F. Deposit date: 2013-02-01 Release date: 2013-05-29 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.9 Å) Cite: HOT1 is a mammalian direct telomere repeat-binding protein contributing to telomerase recruitment. Embo J., 32, 2013
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
8E1E	Scaffolding protein functional sites using deep learning Descriptor: SG122_C3 Authors: Bera, A.K, Gerben, S, Baker, D. Deposit date: 2022-08-10 Release date: 2023-08-16 Method: X-RAY DIFFRACTION (4.27 Å) Cite: Design of Diverse Asymmetric Pockets in De Novo Homo-oligomeric Proteins. Biochemistry, 62, 2023
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
1OVU	CRYSTAL STRUCTURE OF FOUR-HELIX BUNDLE MODEL di-Co(II)-DF1-L13A (form I) Descriptor: COBALT (II) ION, four-helix bundle model di-Co(II)-DF1-L13A (form I) Authors: Di Costanzo, L, Geremia, S. Deposit date: 2003-03-27 Release date: 2004-04-06 Last modified: 2019-11-20 Method: X-RAY DIFFRACTION (3.1 Å) Cite: Response of a designed metalloprotein to changes in metal ion coordination, exogenous ligands, and active site volume determined by X-ray crystallography. J.Am.Chem.Soc., 127, 2005
1OVR	CRYSTAL STRUCTURE OF FOUR-HELIX BUNDLE MODEL di-Mn(II)-DF1-L13 Descriptor: MANGANESE (II) ION, four-helix bundle model di-Mn(II)-DF1-L13 Authors: Di Costanzo, L, Geremia, S. Deposit date: 2003-03-27 Release date: 2004-05-18 Last modified: 2017-10-11 Method: X-RAY DIFFRACTION (2.99 Å) Cite: Response of a designed metalloprotein to changes in metal ion coordination, exogenous ligands, and active site volume determined by X-ray crystallography. J.Am.Chem.Soc., 127, 2005
3Q7W	Crystal structure of Symfoil-4P/PV1: de novo designed beta-trefoil architecture with symmetric primary structure, primitive version 1 Descriptor: SULFATE ION, de novo designed beta-trefoil architecture with symmetric primary structure Authors: Blaber, M, Lee, J. Deposit date: 2011-01-05 Release date: 2012-01-11 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Simplified protein design biased for prebiotic amino acids yields a foldable, halophilic protein. Proc.Natl.Acad.Sci.USA, 110, 2013
3Q7X	Crystal structure of Symfoil-4P/PV1: de novo designed beta-trefoil architecture with symmetric primary structure, primitive version 1 Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, de novo designed beta-trefoil architecture with symmetric primary structure Authors: Blaber, M, Lee, J. Deposit date: 2011-01-05 Release date: 2012-01-11 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.4 Å) Cite: Simplified protein design biased for prebiotic amino acids yields a foldable, halophilic protein. Proc.Natl.Acad.Sci.USA, 110, 2013
1OVV	CRYSTAL STRUCTURE OF FOUR-HELIX BUNDLE MODEL di-Co(II)-DF1-L13A (form II) Descriptor: COBALT (II) ION, FOUR-HELIX BUNDLE MODEL di-Co(II)-DF1-L13A (form II) Authors: Di Costanzo, L, Geremia, S. Deposit date: 2003-03-27 Release date: 2004-04-06 Last modified: 2019-11-20 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Response of a designed metalloprotein to changes in metal ion coordination, exogenous ligands, and active site volume determined by X-ray crystallography. J.Am.Chem.Soc., 127, 2005
8P6I	Crystal structure of the 139H2 Fab fragment bound to Muc1 peptide epitope Descriptor: 139H2 HC, 139H2 LC, Mucin-1 Authors: Beugelink, J.W, Peng, W, Siborova, M, Pronker, M.F, Snijder, J, Janssen, B.J.C. Deposit date: 2023-05-26 Release date: 2024-04-03 Last modified: 2024-04-10 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Reverse-engineering the anti-MUC1 antibody 139H2 by mass spectrometry-based de novo sequencing. Life Sci Alliance, 7, 2024
2JGO	Structure of the arsenated de novo designed peptide Coil Ser L9C Descriptor: ARSENIC, COIL SER L9C, ZINC ION Authors: Touw, D.S, Nordman, C.E, Stuckey, J.A, Pecoraro, V.L. Deposit date: 2007-02-13 Release date: 2007-07-10 Last modified: 2023-12-13 Method: X-RAY DIFFRACTION (1.81 Å) Cite: Identifying Important Structural Characteristics of Arsenic Resistance Proteins by Using Designed Three-Stranded Coiled Coils. Proc.Natl.Acad.Sci.USA, 104, 2007
4G4L	Crystal structure of the de novo designed peptide alpha4tbA6 Descriptor: ACETYL GROUP, DI(HYDROXYETHYL)ETHER, HEXAETHYLENE GLYCOL, ... Authors: Buer, B.C, Meagher, J.L, Stuckey, J.A, Marsh, E.N.G. Deposit date: 2012-07-16 Release date: 2012-10-31 Last modified: 2017-11-15 Method: X-RAY DIFFRACTION (1.54 Å) Cite: Comparison of the structures and stabilities of coiled-coil proteins containing hexafluoroleucine and t-butylalanine provides insight into the stabilizing effects of highly fluorinated amino acid side-chains. Protein Sci., 21, 2012
4DRT	Three dimensional structure of de novo designed serine hydrolase OSH26, Northeast Structural Genomics Consortium (NESG) target OR89 Descriptor: CHLORIDE ION, SODIUM ION, de novo designed serine hydrolase, ... 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: 2023-12-06 Method: X-RAY DIFFRACTION (2.002 Å) Cite: Design of activated serine-containing catalytic triads with atomic-level accuracy. Nat.Chem.Biol., 10, 2014
6EGM	Crystal Structure of a de novo Three-stranded Coiled Coil Peptide Containing D-Leu in a d-site Position of a Tris-thiolate Binding Site Descriptor: Apo-(GRAND CoilSerL16CL19(DLE))3, ZINC ION Authors: Ruckthong, L, Stuckey, J.A, Pecoraro, V.L. Deposit date: 2018-08-20 Release date: 2019-04-03 Last modified: 2019-12-18 Method: X-RAY DIFFRACTION (1.84 Å) Cite: How Outer Coordination Sphere Modifications Can Impact Metal Structures in Proteins: A Crystallographic Evaluation. Chemistry, 25, 2019
4GVW	Three-dimensional structure of the de novo designed serine hydrolase 2bfq_3, Northeast Structural Genomics Consortium (NESG) Target OR248 Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETIC ACID, De novo designed serine hydrolase, ... Authors: Kuzin, A, Lew, S, Seetharaman, J, Rajagopalan, S, Everett, J.K, Acton, T.B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) Deposit date: 2012-08-31 Release date: 2012-09-12 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.113 Å) Cite: Northeast Structural Genomics Consortium Target OR248 To be Published

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