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6TQI	I-MOTIF STRUCTURE FORMED FROM THE C STRAND OF A HUMAN TELOMERE FRAGMENT Descriptor: DNA (5'-*TP*AP*AP*CP*CP*CP*TP*AP*A-3') Authors: Parkinson, G.N, Wagner, A, Viladoms-Claverol, J, Duman, R, El-Omari, K. Deposit date: 2019-12-16 Release date: 2020-06-10 Last modified: 2024-05-15 Method: X-RAY DIFFRACTION (2.95 Å) Cite: Native de novo structural determinations of non-canonical nucleic acid motifs by X-ray crystallography at long wavelengths. Nucleic Acids Res., 48, 2020
6DHZ	Crystallographic octamer of a metal-free RIDC1 variant bearing two disulfide bonded cysteines Descriptor: CALCIUM ION, HEME C, Soluble cytochrome b562 Authors: Tezcan, F.A, Churchfield, L.A. Deposit date: 2018-05-21 Release date: 2018-07-25 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Determining the Structural and Energetic Basis of Allostery in a De Novo Designed Metalloprotein Assembly. J. Am. Chem. Soc., 140, 2018
7COQ	Hexameric Ring Complex of Engineered V1-ATPase bound to AMP-PNP: A3(De)3_(ANP)1cat Descriptor: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, V-type sodium ATPase catalytic subunit A, ... Authors: Kosugi, T, Tanabe, M, Koga, N. Deposit date: 2020-08-05 Release date: 2021-08-11 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (3.44 Å) Cite: De Novo Design of Allosteric Control into Rotary Motor V1-ATPase by Restoring Lost Function To Be Published
6DHY	Crystallogrpahic tetramer of Zn-bound RIDC1 variant bearing two disulfide bonded cysteines Descriptor: CALCIUM ION, HEME C, Soluble cytochrome b562, ... Authors: Tezcan, F.A, Churchfield, L.A. Deposit date: 2018-05-21 Release date: 2018-07-25 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.22 Å) Cite: Determining the Structural and Energetic Basis of Allostery in a De Novo Designed Metalloprotein Assembly. J. Am. Chem. Soc., 140, 2018
6F57	Crystal structure of DNMT3A-DNMT3L in complex with single CpG-containing DNA Descriptor: DNA (5'-D(*AP*GP*AP*GP*CP*GP*CP*AP*TP*G)-3'), DNA (5'-D(*CP*AP*TP*GP*ZP*GP*CP*TP*CP*T)-3'), DNA (cytosine-5)-methyltransferase 3-like, ... Authors: Zhang, Z.M, Song, J. Deposit date: 2017-12-01 Release date: 2018-01-31 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (3.098 Å) Cite: Structural basis for DNMT3A-mediated de novo DNA methylation. Nature, 554, 2018
3S2S	The crystal structure of pyrazinamidase/nicotinamidase from streptococcus mutans UA159 Descriptor: CACODYLIC ACID, Putative pyrazinamidase/nicotinamidase, ZINC ION Authors: Su, X.-D, Liu, X, Zhang, H. Deposit date: 2011-05-17 Release date: 2012-05-16 Last modified: 2024-03-20 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Get phases from arsenic anomalous scattering: de novo SAD phasing of two protein structures crystallized in cacodylate buffer Plos One, 6, 2011
3S70	Crystal structure of active caspase-6 bound with Ac-VEID-CHO solved by As-SAD Descriptor: ACETATE ION, CACODYLATE ION, Caspase-6, ... Authors: Su, X.-D, Liu, X, Wang, X.-J. Deposit date: 2011-05-26 Release date: 2012-04-11 Last modified: 2012-12-12 Method: X-RAY DIFFRACTION (1.625 Å) Cite: Get phases from arsenic anomalous scattering: de novo SAD phasing of two protein structures crystallized in cacodylate buffer Plos One, 6, 2011
2N2T	Solution NMR Structure of DE NOVO DESIGNED PROTEIN (FDA_60), Northeast Structural Genomics Consortium (NESG) Target OR303 Descriptor: OR303 Authors: Liu, G, Lin, Y, Koga, N, Koga, R, Xiao, R, Janjua, H, Hamilton, K, Acton, T.B, Kornhaber, G, Everett, J.K, Baker, D, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) Deposit date: 2015-05-14 Release date: 2015-09-16 Last modified: 2024-05-15 Method: SOLUTION NMR Cite: Solution NMR Structure of DE NOVO DESIGNED PROTEIN (FDA_60), Northeast Structural Genomics Consortium (NESG) Target OR303 To be Published
2N2U	Solution NMR Structure of DE NOVO DESIGNED Ferredoxin Fold PROTEIN sfr3, Northeast Structural Genomics Consortium (NESG) Target OR358 Descriptor: OR358 Authors: Liu, G, Lin, Y, Koga, N, Koga, R, Xiao, R, Janjua, H, Hamilton, K, Pederson, K, Acton, T.B, Kornhaber, G, Everett, J.K, Baker, D, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) Deposit date: 2015-05-14 Release date: 2015-09-16 Last modified: 2024-05-15 Method: SOLUTION NMR Cite: Solution NMR Structure of DE NOVO DESIGNED Ferredoxin Fold PROTEIN sfr3, Northeast Structural Genomics Consortium (NESG) Target OR358 To be Published
6RA4	Human ARGONAUTE-2 PAZ DOMAIN (214-347) IN COMPLEX WITH CGUGACUCU Descriptor: GLYCEROL, Protein argonaute-2, RNA (5'-R(*CP*GP*UP*GP*AP*CP*UP*CP*U)-3') Authors: Rondeau, J.-M, Bourgier, E. Deposit date: 2019-04-05 Release date: 2019-05-08 Last modified: 2024-05-15 Method: X-RAY DIFFRACTION (1.9 Å) Cite: How to Computationally Stack the Deck for Hit-to-Lead Generation: In Silico Molecular Interaction Energy Profiling for de Novo siRNA Guide Strand Surrogate Selection. J.Chem.Inf.Model., 59, 2019
4E8U	Crystal structure of Arabidopsis IDN2 XS domain along with a small segment of adjacent coiled-coil region Descriptor: Putative uncharacterized protein T8P19.180, SULFATE ION Authors: Simanshu, D.K, Patel, D.J. Deposit date: 2012-03-20 Release date: 2012-06-06 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.701 Å) Cite: INVOLVED IN DE NOVO 2-containing complex involved in RNA-directed DNA methylation in Arabidopsis. Proc.Natl.Acad.Sci.USA, 109, 2012
3NXF	Robust computational design, optimization, and structural characterization of retroaldol enzymes Descriptor: Retro-Aldolase, SULFATE ION Authors: Althoff, E.A, Jiang, L, Wang, L, Lassila, J.K, Moody, J, Bolduc, J, Wang, Z.Z, Smith, M, Hari, S, Herschlag, D, Stoddard, B.L, Baker, D. Deposit date: 2010-07-13 Release date: 2011-06-29 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Structural analyses of covalent enzyme-substrate analog complexes reveal strengths and limitations of de novo enzyme design. J.Mol.Biol., 415, 2012
4ONJ	Crystal structure of the catalytic domain of ntDRM Descriptor: DNA methyltransferase, SINEFUNGIN Authors: Du, J, Patel, D.J. Deposit date: 2014-01-28 Release date: 2014-06-04 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.807 Å) Cite: Molecular Mechanism of Action of Plant DRM De Novo DNA Methyltransferases. Cell(Cambridge,Mass.), 157, 2014
6U8X	Crystal structure of DNMT3B-DNMT3L in complex with CpApG DNA Descriptor: CpApG DNA (25-MER), DNA (cytosine-5)-methyltransferase 3-like, DNA (cytosine-5)-methyltransferase 3B, ... Authors: Gao, L, Song, J. Deposit date: 2019-09-06 Release date: 2020-06-10 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.95063877 Å) Cite: Comprehensive structure-function characterization of DNMT3B and DNMT3A reveals distinctive de novo DNA methylation mechanisms. Nat Commun, 11, 2020
4N3P	Crystal Structure of De Novo designed Serine Hydrolase OSH18, Northeast Structural Genomics Consortium (NESG) Target OR396 Descriptor: CHLORIDE ION, DI(HYDROXYETHYL)ETHER, SODIUM ION, ... Authors: Kuzin, A, Lew, S, Rajagopalan, S, Seetharaman, J, Mao, L, Xiao, R, Kogan, S, Maglaqui, M, Everett, J.K, Acton, T.B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) Deposit date: 2013-10-07 Release date: 2013-11-13 Last modified: 2023-12-06 Method: X-RAY DIFFRACTION (2.501 Å) Cite: Crystal Structure of De Novo designed Serine Hydrolase OSH18, Northeast Structural Genomics Consortium (NESG) Target OR396 To be Published
6U8P	Crystal structure of DNMT3B-DNMT3L in complex with CpGpA DNA Descriptor: CpGpA DNA (25-MER), DNA (cytosine-5)-methyltransferase 3-like, DNA (cytosine-5)-methyltransferase 3B, ... Authors: Gao, L, Song, J. Deposit date: 2019-09-05 Release date: 2020-06-10 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (3.05 Å) Cite: Comprehensive structure-function characterization of DNMT3B and DNMT3A reveals distinctive de novo DNA methylation mechanisms. Nat Commun, 11, 2020
6U8V	Crystal structure of DNMT3B-DNMT3L in complex with CpGpT DNA Descriptor: CpGpT DNA (25-MER), DNA (cytosine-5)-methyltransferase 3-like, DNA (cytosine-5)-methyltransferase 3B, ... Authors: Gao, L, Zhang, Z.M, Song, J. Deposit date: 2019-09-06 Release date: 2020-06-10 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (3 Å) Cite: Comprehensive structure-function characterization of DNMT3B and DNMT3A reveals distinctive de novo DNA methylation mechanisms. Nat Commun, 11, 2020
6U8W	Crystal structure of DNMT3B(K777A)-DNMT3L in complex with CpGpT DNA Descriptor: CpGpT DNA (25-MER), DNA (cytosine-5)-methyltransferase 3-like, DNA (cytosine-5)-methyltransferase 3B, ... Authors: Gao, L, Zhang, Z.M, Song, J. Deposit date: 2019-09-06 Release date: 2020-06-10 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.94891548 Å) Cite: Comprehensive structure-function characterization of DNMT3B and DNMT3A reveals distinctive de novo DNA methylation mechanisms. Nat Commun, 11, 2020
3O6Y	Robust computational design, optimization, and structural characterization of retroaldol enzymes Descriptor: Retro-Aldolase, SULFATE ION Authors: Althoff, E.A, Wang, L, Jiang, L, Moody, J, Bolduc, J, Lassila, J.K, Wang, Z.Z, Smith, M, Hari, S, Herschlag, D, Stoddard, B.L, Baker, D. Deposit date: 2010-07-29 Release date: 2011-06-29 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.091 Å) Cite: Structural analyses of covalent enzyme-substrate analog complexes reveal strengths and limitations of de novo enzyme design. J.Mol.Biol., 415, 2012
4ONQ	Crystal structure of ntDRM E283S/R309S/F310S/Y590S/D591S mutant Descriptor: DNA methyltransferase, SINEFUNGIN Authors: Du, J, Patel, D.J. Deposit date: 2014-01-28 Release date: 2014-06-04 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.502 Å) Cite: Molecular Mechanism of Action of Plant DRM De Novo DNA Methyltransferases. Cell(Cambridge,Mass.), 157, 2014
3U19	CRYSTAL STRUCTURE OF ACYLENZYME INTERMEDIATE OF DE NOVO DESIGNED CYSTEINE ESTERASE ECH13, Northeast Structural Genomics Consortium Target OR51 Descriptor: GLYCEROL, artificial protein OR51 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 Last modified: 2023-12-06 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
3TQ2	Merohedral twinning in protein crystals revealed a new synthetic three helix bundle motif Descriptor: KE1, SULFATE ION Authors: Geremia, S, De March, M. Deposit date: 2011-09-09 Release date: 2012-09-26 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (1.1 Å) Cite: Analysis of the crystal structure of a parallel three-stranded coiled coil. Proteins, 91, 2023
5L33	Crystal structure of a de novo designed protein with curved beta-sheet Descriptor: denovo NTF2 Authors: Oberdorfer, G, Marcos, E, Basanta, B, Chidyausiku, T.M, Sankaran, B, Baker, D. Deposit date: 2016-08-03 Release date: 2017-01-25 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2 Å) Cite: Principles for designing proteins with cavities formed by curved beta sheets. Science, 355, 2017
5KPH	Solution NMR Structure of Denovo Beta Sheet Design Protein, Northeast Structural Genomics Consortium (NESG) Target OR485 Descriptor: De novo Beta Sheet Design Protein OR485 Authors: Tang, Y, Liu, G, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) Deposit date: 2016-07-04 Release date: 2016-09-28 Last modified: 2024-05-15 Method: SOLUTION NMR Cite: Principles for designing proteins with cavities formed by curved beta sheets. Science, 355, 2017
5KPE	Solution NMR Structure of Denovo Beta Sheet Design Protein, Northeast Structural Genomics Consortium (NESG) Target OR664 Descriptor: De novo Beta Sheet Design Protein OR664 Authors: Tang, Y, Liu, G, Baker, D, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) Deposit date: 2016-07-03 Release date: 2016-09-21 Last modified: 2024-05-15 Method: SOLUTION NMR Cite: Principles for designing proteins with cavities formed by curved beta sheets. Science, 355, 2017

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