4RMG
 
 | | Human Sirt2 in complex with SirReal2 and NAD+ | | Descriptor: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide, NAD-dependent protein deacetylase sirtuin-2, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | | Deposit date: | 2014-10-21 | | Release date: | 2015-02-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
Nat Commun, 6, 2015
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4RMI
 | | Human Sirt2 in complex with SirReal1 and Ac-Lys-OTC peptide | | Descriptor: | Ac-Lys-OTC peptide, N-(5-benzyl-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | | Deposit date: | 2014-10-21 | | Release date: | 2015-02-25 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
Nat Commun, 6, 2015
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4RMJ
 | | Human Sirt2 in complex with ADP ribose and nicotinamide | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | | Deposit date: | 2014-10-21 | | Release date: | 2015-02-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
Nat Commun, 6, 2015
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4RMH
 | | Human Sirt2 in complex with SirReal2 and Ac-Lys-H3 peptide | | Descriptor: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide, Ac-Lys-H3 peptide, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | | Deposit date: | 2014-10-21 | | Release date: | 2015-02-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
Nat Commun, 6, 2015
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8PY3
 | | Crystal structure of human Sirt2 in complex with a 1,2,4-oxadiazole based inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide, ... | | Authors: | Friedrich, F, Colcerasa, A, Einsle, O, Jung, M. | | Deposit date: | 2023-07-24 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Activity Studies of 1,2,4-Oxadiazoles for the Inhibition of the NAD + -Dependent Lysine Deacylase Sirtuin 2.
J.Med.Chem., 67, 2024
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5ANQ
 | | inhibitors of JumonjiC domain-containing histone demethylases | | Descriptor: | 2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid, CHLORIDE ION, FE (II) ION, ... | | Authors: | Roatsch, M, Robaa, D, Pippel, M, Nettleship, J.E, Reddivari, Y, Bird, L.E, Hoffmann, I, Franz, H, Owens, R.J, Schuele, R, Flaig, R, Sippl, W, Jung, M. | | Deposit date: | 2015-09-07 | | Release date: | 2016-03-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Substituted 2-(2-Aminopyrimidin-4-Yl)Pyridine-4-Carboxylates as Potent Inhibitors of Jumonjic Domain-Containing Histone Demethylases.
Fut.Med.Chem., 8, 2016
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5DY4
 | | Crystal structure of human Sirt2 in complex with a brominated 2nd generation SirReal inhibitor and NAD+ | | Descriptor: | N-{5-[(7-bromonaphthalen-1-yl)methyl]-1,3-thiazol-2-yl}-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide, NAD-dependent protein deacetylase sirtuin-2, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Rumpf, T, Gerhardt, S, Einsle, O, Jung, M. | | Deposit date: | 2015-09-24 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Aminothiazoles as Potent and Selective Sirt2 Inhibitors: A Structure-Activity Relationship Study.
J.Med.Chem., 59, 2016
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5DY5
 | | Crystal structure of human Sirt2 in complex with a SirReal probe fragment | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Rumpf, T, Gerhardt, S, Einsle, O, Jung, M. | | Deposit date: | 2015-09-24 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Based Development of an Affinity Probe for Sirtuin 2.
Angew.Chem.Int.Ed.Engl., 55, 2016
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8OWZ
 | | Crystal structure of human Sirt2 in complex with a triazole-based SirReal | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide, ... | | Authors: | Friedrich, F, Zhang, L, Schiedel, M, Einsle, O, Jung, M. | | Deposit date: | 2023-04-28 | | Release date: | 2023-11-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Development of First-in-Class Dual Sirt2/HDAC6 Inhibitors as Molecular Tools for Dual Inhibition of Tubulin Deacetylation.
J.Med.Chem., 66, 2023
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5D7O
 | | Crystal structure of Sirt2-ADPR at an improved resolution | | Descriptor: | NAD-dependent protein deacetylase sirtuin-2, TRIETHYLENE GLYCOL, ZINC ION, ... | | Authors: | Rumpf, T, Gerhardt, S, Einsle, O, Jung, M. | | Deposit date: | 2015-08-14 | | Release date: | 2015-12-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Seeding for sirtuins: microseed matrix seeding to obtain crystals of human Sirt3 and Sirt2 suitable for soaking.
Acta Crystallogr.,Sect.F, 71, 2015
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5D7N
 | | Crystal structure of human Sirt3 at an improved resolution | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Rumpf, T, Gerhardt, S, Einsle, O, Jung, M. | | Deposit date: | 2015-08-14 | | Release date: | 2015-12-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Seeding for sirtuins: microseed matrix seeding to obtain crystals of human Sirt3 and Sirt2 suitable for soaking.
Acta Crystallogr.,Sect.F, 71, 2015
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5D7Q
 | | Crystal structure of human Sirt2 in complex with ADPR and CHIC35 | | Descriptor: | (6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide, NAD-dependent protein deacetylase sirtuin-2, ZINC ION, ... | | Authors: | Rumpf, T, Gerhardt, S, Einsle, O, Jung, M. | | Deposit date: | 2015-08-14 | | Release date: | 2015-12-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Seeding for sirtuins: microseed matrix seeding to obtain crystals of human Sirt3 and Sirt2 suitable for soaking.
Acta Crystallogr.,Sect.F, 71, 2015
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5D7P
 | | Crystal structure of human Sirt2 in complex with ADPR and EX-243 | | Descriptor: | (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Rumpf, T, Gerhardt, S, Einsle, O, Jung, M. | | Deposit date: | 2015-08-14 | | Release date: | 2015-12-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Seeding for sirtuins: microseed matrix seeding to obtain crystals of human Sirt3 and Sirt2 suitable for soaking.
Acta Crystallogr.,Sect.F, 71, 2015
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5YO9
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5YOA
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5YZU
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8C10
 | | Biochemical and structural characterisation of an alkaline family GH5 cellulase from a shipworm symbiont | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GH5 Cellulase, ... | | Authors: | Leiros, I, Vaaje-Kolstad, G. | | Deposit date: | 2022-12-19 | | Release date: | 2023-04-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Biochemical and structural characterisation of a family GH5 cellulase from endosymbiont of shipworm P. megotara.
Biotechnol Biofuels Bioprod, 16, 2023
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2VCG
 | | Crystal structure of a HDAC-like protein HDAH from Bordetella sp. with the bound inhibitor ST-17 | | Descriptor: | CHLORIDE ION, GLYCEROL, HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, ... | | Authors: | Dickmanns, A, Strasser, A, Ficner, R. | | Deposit date: | 2007-09-24 | | Release date: | 2008-01-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Phenylalanine-Containing Hydroxamic Acids as Selective Inhibitors of Class Iib Histone Deacetylases (Hdacs).
Bioorg.Med.Chem., 16, 2008
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7R5B
 | | Crystal structure of BRD4(1) in complex with the inhibitor MPM2 | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one, Bromodomain-containing protein 4, ... | | Authors: | Huegle, M. | | Deposit date: | 2022-02-10 | | Release date: | 2023-02-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | A novel pan-selective bromodomain inhibitor for epigenetic drug design
Eur.J.Med.Chem., 249, 2023
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7Q1B
 | | Crystal structure of Trypanosoma cruzi histone deacetylase DAC2 complexed with Quisinostat | | Descriptor: | 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-~{N}-oxidanyl-pyrimidine-5-carboxamide, GLYCEROL, Histone deacetylase DAC2, ... | | Authors: | Marek, M, Ramos-Morales, E, Romier, C. | | Deposit date: | 2021-10-18 | | Release date: | 2021-12-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Species-selective targeting of pathogens revealed by the atypical structure and active site of Trypanosoma cruzi histone deacetylase DAC2.
Cell Rep, 37, 2021
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7Q1C
 | | Crystal structure of Trypanosoma cruzi histone deacetylase DAC2 complexed with a hydroxamate inhibitor | | Descriptor: | (E)-3-dibenzofuran-4-yl-N-oxidanyl-prop-2-enamide, Histone deacetylase DAC2, POTASSIUM ION, ... | | Authors: | Ramos-Morales, E, Marek, M, Romier, C. | | Deposit date: | 2021-10-18 | | Release date: | 2021-12-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Species-selective targeting of pathogens revealed by the atypical structure and active site of Trypanosoma cruzi histone deacetylase DAC2.
Cell Rep, 37, 2021
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7EYC
 | | Crystal structure of Tau and acetylated tau peptide antigen | | Descriptor: | ACETYLATED TAU PEPTIDE, antibody, Heavy chain, ... | | Authors: | Hong, M, Park, J. | | Deposit date: | 2021-05-30 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Monoclonal antibody Y01 prevents tauopathy progression induced by lysine 280-acetylated tau in cell and mouse models.
J.Clin.Invest., 133, 2023
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5NRW
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5NU3
 | | Crystal structure of the human bromodomain of CREBBP bound to the inhibitor XDM-CBP | | Descriptor: | (R,R)-2,3-BUTANEDIOL, CREB-binding protein, SULFATE ION, ... | | Authors: | Huegle, M, Wohlwend, D. | | Deposit date: | 2017-04-28 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Beyond the BET Family: Targeting CBP/p300 with 4-Acyl Pyrroles.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5NU5
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