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 | | Last modified: | 2024-10-09 | | 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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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: | 2024-11-20 | | 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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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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6GX3
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 1 | | Descriptor: | 4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-06-26 | | Release date: | 2018-08-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
ChemMedChem, 13, 2018
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6GXA
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 2 | | Descriptor: | (~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-06-27 | | Release date: | 2018-08-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
ChemMedChem, 13, 2018
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6GXW
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 4 | | Descriptor: | (~{E})-3-[2-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-~{N}-oxidanyl-prop-2-enamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-06-27 | | Release date: | 2018-08-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.071 Å) | | Cite: | Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
ChemMedChem, 13, 2018
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6GXU
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 3 | | Descriptor: | (~{E})-3-[2-(4-chlorophenyl)sulfanylphenyl]-~{N}-oxidanyl-prop-2-enamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-06-27 | | Release date: | 2018-08-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.917 Å) | | Cite: | Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
ChemMedChem, 13, 2018
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8G83
 | | Structure of NAD+ consuming protein Acinetobacter baumannii TIR domain | | Descriptor: | NAD(+) hydrolase AbTIR | | Authors: | Klontz, E.H, Wang, Y, Glendening, G, Carr, J, Tsibouris, T, Buddula, S, Nallar, S, Soares, A, Snyder, G.A. | | Deposit date: | 2023-02-17 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | The structure of NAD + consuming protein Acinetobacter baumannii TIR domain shows unique kinetics and conformations.
J.Biol.Chem., 299, 2023
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7P3S
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 12 | | Descriptor: | GLYCEROL, Histone deacetylase, POTASSIUM ION, ... | | Authors: | Shaik, T.B, Romier, C. | | Deposit date: | 2021-07-08 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.546 Å) | | Cite: | Synthesis, structure-activity relationships, cocrystallization and cellular characterization of novel smHDAC8 inhibitors for the treatment of schistosomiasis.
Eur.J.Med.Chem., 225, 2021
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4QQN
 | | Protein arginine methyltransferase 3 in complex with compound MTV044246 | | Descriptor: | 1-{2-[1-(aminomethyl)cyclohexyl]ethyl}-3-isoquinolin-6-ylurea, CHLORIDE ION, GLYCEROL, ... | | Authors: | Dong, A, Dobrovetsky, E, Tempel, W, He, H, Zhao, K, Smil, D, Landon, M, Luo, X, Chen, Z, Dai, M, Yu, Z, Lin, Y, Zhang, H, Zhao, K, Schapira, M, Brown, P.J, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-06-27 | | Release date: | 2014-09-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Discovery of Potent and Selective Allosteric Inhibitors of Protein Arginine Methyltransferase 3 (PRMT3).
J. Med. Chem., 61, 2018
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4Z5R
 | | Rontalizumab Fab bound to Interferon-a2 | | Descriptor: | Interferon alpha-2, SULFATE ION, anti-IFN-a antibody rontalizumab heavy chain modules VH and CH1 (Fab), ... | | Authors: | Eigenbrot, C, Maurer, B, Bosanac, I. | | Deposit date: | 2015-04-02 | | Release date: | 2015-07-08 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis of the broadly neutralizing anti-interferon-alpha antibody rontalizumab.
Protein Sci., 24, 2015
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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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5W5K
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with KV70 | | Descriptor: | 10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium, Histone deacetylase 6, POTASSIUM ION, ... | | Authors: | Porter, N.J, Christianson, D.W. | | Deposit date: | 2017-06-15 | | Release date: | 2018-06-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Synthesis and Biological Investigation of Phenothiazine-Based Benzhydroxamic Acids as Selective Histone Deacetylase 6 Inhibitors.
J.Med.Chem., 62, 2019
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7U59
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6FU1
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with a n-alkyl hydroxamate | | Descriptor: | GLYCEROL, Histone deacetylase, POTASSIUM ION, ... | | Authors: | Marek, M, Shaik, T.B, Romier, C. | | Deposit date: | 2018-02-26 | | Release date: | 2019-03-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.548 Å) | | Cite: | A Novel Class of Schistosoma mansoni Histone Deacetylase 8 (HDAC8) Inhibitors Identified by Structure-Based Virtual Screening and In Vitro Testing.
Molecules, 23, 2018
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6HSG
 | | Crystal structure of Schistosoma mansoni HDAC8 H292M mutant complexed with NCC-149 | | Descriptor: | DIMETHYLFORMAMIDE, GLYCEROL, Histone deacetylase, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-10-01 | | Release date: | 2018-10-31 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.846 Å) | | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
J. Med. Chem., 61, 2018
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4BZ7
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with M344 | | Descriptor: | 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, GLYCEROL, HISTONE DEACETYLASE 8, ... | | Authors: | Marek, M, Romier, C. | | Deposit date: | 2013-07-24 | | Release date: | 2013-08-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni.
Plos Pathog., 9, 2013
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4BZ6
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with SAHA | | Descriptor: | DIMETHYLFORMAMIDE, GLYCEROL, HISTONE DEACETYLASE 8, ... | | Authors: | Marek, M, Romier, C. | | Deposit date: | 2013-07-24 | | Release date: | 2013-08-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni.
Plos Pathog., 9, 2013
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4BZ9
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with J1075 | | Descriptor: | 3-chlorobenzothiophene-2-carbohydroxamic acid, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Marek, M, Romier, C. | | Deposit date: | 2013-07-24 | | Release date: | 2013-08-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni.
Plos Pathog., 9, 2013
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4LYW
 | | Crystal Structure of BRD4(1) bound to inhibitor XD14 | | Descriptor: | 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Wohlwend, D, Gerhardt, S, Einsle, O. | | Deposit date: | 2013-07-31 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading.
Angew.Chem.Int.Ed.Engl., 52, 2013
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4LZR
 | | Crystal Structure of BRD4(1) bound to Colchicine | | Descriptor: | Bromodomain-containing protein 4, N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide | | Authors: | Wohlwend, D, Gerhardt, S, Einsle, O, Huegle, M. | | Deposit date: | 2013-08-01 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading.
Angew.Chem.Int.Ed.Engl., 52, 2013
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4LYI
 | | Crystal Structure of apo-BRD4(1) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, IODIDE ION, ... | | Authors: | Wohlwend, D. | | Deposit date: | 2013-07-31 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading.
Angew.Chem.Int.Ed.Engl., 52, 2013
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4LZS
 | | Crystal Structure of BRD4(1) bound to inhibitor XD46 | | Descriptor: | 4-acetyl-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Wohlwend, D, Huegle, M, Einsle, O, Gerhardt, S. | | Deposit date: | 2013-08-01 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading.
Angew.Chem.Int.Ed.Engl., 52, 2013
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