3NV9
| Crystal structure of Entamoeba histolytica Malic Enzyme | 分子名称: | ACETATE ION, GLYCEROL, Malic enzyme, ... | 著者 | Dutta, D, Chakrabarty, A, Ghosh, S.K, Das, A.K. | 登録日 | 2010-07-08 | 公開日 | 2011-07-20 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Structural and functional characterization of Entamoeba histolytica Malic enzyme To be Published
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1SHR
| Crystal structure of ferrocyanide bound human hemoglobin A2 at 1.88A resolution | 分子名称: | CYANIDE ION, FE (III) ION, Hemoglobin alpha chain, ... | 著者 | Sen, U, Dasgupta, J, Choudhury, D, Datta, P, Chakrabarti, A, Chakrabarty, S.B, Chakrabarty, A, Dattagupta, J.K. | 登録日 | 2004-02-26 | 公開日 | 2004-10-26 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | Crystal structures of HbA2 and HbE and modeling of hemoglobin delta4: interpretation of the thermal stability and the antisickling effect of HbA2 and identification of the ferrocyanide binding site in Hb Biochemistry, 43, 2004
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1SI4
| Crystal structure of Human hemoglobin A2 (in R2 state) at 2.2 A resolution | 分子名称: | CYANIDE ION, Hemoglobin alpha chain, Hemoglobin delta chain, ... | 著者 | Sen, U, Dasgupta, J, Choudhury, D, Datta, P, Chakrabarti, A, Chakrabarty, S.B, Chakrabarty, A, Dattagupta, J.K. | 登録日 | 2004-02-27 | 公開日 | 2004-10-26 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Crystal structures of HbA2 and HbE and modeling of hemoglobin delta4: interpretation of the thermal stability and the antisickling effect of HbA2 and identification of the ferrocyanide binding site in Hb. Biochemistry, 43, 2004
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1NQP
| Crystal structure of Human hemoglobin E at 1.73 A resolution | 分子名称: | CYANIDE ION, Hemoglobin alpha chain, Hemoglobin beta chain, ... | 著者 | Dasgupta, J, Sen, U, Choudhury, D, Dutta, P, Basu, S, Chakrabarti, A, Chakrabarty, A, Dattagupta, J.K. | 登録日 | 2003-01-22 | 公開日 | 2004-03-02 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | Crystallization and preliminary X-ray structural Studies of Hemoglobin A2 and Hemoglobin E, isolated from the blood samples of Beta-thalassemic patients Biochem.Biophys.Res.Commun., 303, 2004
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6O3Z
| Crystal structure of RORgt with 3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide (compound 1) | 分子名称: | 1,2-ETHANEDIOL, 3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide, RAR-related orphan receptor C isoform a variant | 著者 | Min, X, Wang, Z. | 登録日 | 2019-02-27 | 公開日 | 2020-03-04 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Discovery of [1,2,4]Triazolo[1,5-a]pyridine Derivatives as Potent and Orally Bioavailable ROR gamma t Inverse Agonists. Acs Med.Chem.Lett., 11, 2020
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7JTW
| Crystal structure of RORgt with compound (4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid | 分子名称: | (4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid, GLYCEROL, RAR-related orphan receptor C isoform a variant, ... | 著者 | Min, X, Wang, Z. | 登録日 | 2020-08-18 | 公開日 | 2021-02-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of 6-Oxo-4-phenyl-hexanoic acid derivatives as ROR gamma t inverse agonists showing favorable ADME profile. Bioorg.Med.Chem.Lett., 36, 2021
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5FUE
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6TLD
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a triazole hydroxamate inhibitor 2 | 分子名称: | DIMETHYLFORMAMIDE, GLYCEROL, Histone deacetylase, ... | 著者 | Shaik, T.B, Romier, C. | 登録日 | 2019-12-02 | 公開日 | 2019-12-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | 主引用文献 | Structure-Based Design, Synthesis, and Biological Evaluation of Triazole-Based smHDAC8 Inhibitors. Chemmedchem, 15, 2020
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7Q1B
| Crystal structure of Trypanosoma cruzi histone deacetylase DAC2 complexed with Quisinostat | 分子名称: | 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-~{N}-oxidanyl-pyrimidine-5-carboxamide, GLYCEROL, Histone deacetylase DAC2, ... | 著者 | Marek, M, Ramos-Morales, E, Romier, C. | 登録日 | 2021-10-18 | 公開日 | 2021-12-15 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | 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 | 分子名称: | (E)-3-dibenzofuran-4-yl-N-oxidanyl-prop-2-enamide, Histone deacetylase DAC2, POTASSIUM ION, ... | 著者 | Ramos-Morales, E, Marek, M, Romier, C. | 登録日 | 2021-10-18 | 公開日 | 2021-12-15 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | 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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6FU1
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a n-alkyl hydroxamate | 分子名称: | GLYCEROL, Histone deacetylase, POTASSIUM ION, ... | 著者 | Marek, M, Shaik, T.B, Romier, C. | 登録日 | 2018-02-26 | 公開日 | 2019-03-13 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.548 Å) | 主引用文献 | 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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6GX3
| Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 1 | 分子名称: | 4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | 著者 | Shaik, T.B, Marek, M, Romier, C. | 登録日 | 2018-06-26 | 公開日 | 2018-08-15 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | 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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6HQY
| Crystal structure of Schistosoma mansoni HDAC8 complexed with PCI-34051 | 分子名称: | 1-[(4-methoxyphenyl)methyl]-~{N}-oxidanyl-indole-6-carboxamide, GLYCEROL, Histone deacetylase, ... | 著者 | Marek, M, Shaik, T.B, Romier, C. | 登録日 | 2018-09-25 | 公開日 | 2018-10-31 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.501 Å) | 主引用文献 | 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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6HTG
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 4 | 分子名称: | 3-benzamido-4-chloranyl-~{N}-oxidanyl-benzamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | 著者 | Shaik, T.B, Marek, M, Romier, C. | 登録日 | 2018-10-04 | 公開日 | 2018-10-31 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.939 Å) | 主引用文献 | 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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6HTZ
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 8 | 分子名称: | 4-methoxy-~{N}-oxidanyl-3-(2-phenylethanoylamino)benzamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | 著者 | Shaik, T.B, Marek, M, Romier, C. | 登録日 | 2018-10-05 | 公開日 | 2018-10-31 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.841 Å) | 主引用文献 | 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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6GXU
| Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 3 | 分子名称: | (~{E})-3-[2-(4-chlorophenyl)sulfanylphenyl]-~{N}-oxidanyl-prop-2-enamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | 著者 | Shaik, T.B, Marek, M, Romier, C. | 登録日 | 2018-06-27 | 公開日 | 2018-08-15 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.917 Å) | 主引用文献 | 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 | 分子名称: | (~{E})-3-[2-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-~{N}-oxidanyl-prop-2-enamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | 著者 | Shaik, T.B, Marek, M, Romier, C. | 登録日 | 2018-06-27 | 公開日 | 2018-08-15 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.071 Å) | 主引用文献 | 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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6HSG
| Crystal structure of Schistosoma mansoni HDAC8 H292M mutant complexed with NCC-149 | 分子名称: | DIMETHYLFORMAMIDE, GLYCEROL, Histone deacetylase, ... | 著者 | Shaik, T.B, Marek, M, Romier, C. | 登録日 | 2018-10-01 | 公開日 | 2018-10-31 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.846 Å) | 主引用文献 | 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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6HU1
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 10 | 分子名称: | 4-chloranyl-3-[(2,4-dichlorophenyl)carbonylamino]-~{N}-oxidanyl-benzamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | 著者 | Shaik, T.B, Marek, M, Romier, C. | 登録日 | 2018-10-05 | 公開日 | 2018-10-31 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.996 Å) | 主引用文献 | 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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6HU0
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 9 | 分子名称: | 3-[(2,4-dichlorophenyl)carbonylamino]-4-methoxy-~{N}-oxidanyl-benzamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | 著者 | Shaik, T.B, Marek, M, Romier, C. | 登録日 | 2018-10-05 | 公開日 | 2018-10-31 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.746 Å) | 主引用文献 | 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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6HRQ
| Crystal structure of Schistosoma mansoni HDAC8 complexed with NCC-149 | 分子名称: | DIMETHYLFORMAMIDE, GLYCEROL, Histone deacetylase, ... | 著者 | Shaik, T.B, Marek, M, Romier, C. | 登録日 | 2018-09-28 | 公開日 | 2018-10-31 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.845 Å) | 主引用文献 | 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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6HTI
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 6 | 分子名称: | GLYCEROL, Histone deacetylase, POTASSIUM ION, ... | 著者 | Shaik, T.B, Marek, M, Romier, C. | 登録日 | 2018-10-04 | 公開日 | 2018-10-31 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.693 Å) | 主引用文献 | 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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6HTT
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 7 | 分子名称: | DIMETHYLFORMAMIDE, GLYCEROL, Histone deacetylase, ... | 著者 | Shaik, T.B, Marek, M, Romier, C. | 登録日 | 2018-10-04 | 公開日 | 2018-10-31 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.748 Å) | 主引用文献 | 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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6HSF
| Crystal structure of Schistosoma mansoni HDAC8 mutant H292M complexed with PCI-34051 | 分子名称: | 1-[(4-methoxyphenyl)methyl]-~{N}-oxidanyl-indole-6-carboxamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | 著者 | Shaik, T.B, Marek, M, Romier, C. | 登録日 | 2018-10-01 | 公開日 | 2018-10-31 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.899 Å) | 主引用文献 | 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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6HTH
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 5 | 分子名称: | 4-methoxy-~{N}-oxidanyl-3-[(4-phenylphenyl)carbonylamino]benzamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | 著者 | Shaik, T.B, Marek, M, Romier, C. | 登録日 | 2018-10-04 | 公開日 | 2018-10-31 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | 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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