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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7O2R
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with ITF3985 | | 分子名称: | 3,5-bis(fluoranyl)-~{N}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]benzamide, DI(HYDROXYETHYL)ETHER, Histone deacetylase 6, ... | | 著者 | Zrubek, K, Sandrone, G, Cukier, C.D, Stevenazzi, A. | | 登録日 | 2021-03-31 | | 公開日 | 2021-10-27 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Role of Fluorination in the Histone Deacetylase 6 (HDAC6) Selectivity of Benzohydroxamate-Based Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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7O2P
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with ITF3756 | | 分子名称: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Zrubek, K, Sandrone, G, Cukier, C.D, Stevenazzi, A. | | 登録日 | 2021-03-31 | | 公開日 | 2021-10-27 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Role of Fluorination in the Histone Deacetylase 6 (HDAC6) Selectivity of Benzohydroxamate-Based Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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7P3S
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 12 | | 分子名称: | GLYCEROL, Histone deacetylase, POTASSIUM ION, ... | | 著者 | Shaik, T.B, Romier, C. | | 登録日 | 2021-07-08 | | 公開日 | 2021-09-15 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.546 Å) | | 主引用文献 | 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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7JS8
 | | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN ETHYL KETONE INHIBITOR CONTAINING A SPIRO-BICYCLIC GROUP (COMPOUND 22) | | 分子名称: | (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Klein, D.J, Yu, W. | | 登録日 | 2020-08-14 | | 公開日 | 2021-08-11 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.634 Å) | | 主引用文献 | Discovery of Ethyl Ketone-Based Highly Selective HDACs 1, 2, 3 Inhibitors for HIV Latency Reactivation with Minimum Cellular Potency Serum Shift and Reduced hERG Activity.
J.Med.Chem., 64, 2021
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6ZW1
 | | X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with an inhibitor SW101 | | 分子名称: | 1-[[4-(oxidanylcarbamoyl)phenyl]methyl]-3,4-dihydro-2~{H}-quinoline-6-carboxamide, GLYCEROL, Histone deacetylase 6, ... | | 著者 | Barinka, C, Motlova, L, Ustinova, K. | | 登録日 | 2020-07-27 | | 公開日 | 2021-08-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | Tetrahydroquinoline-Capped Histone Deacetylase 6 Inhibitor SW-101 Ameliorates Pathological Phenotypes in a Charcot-Marie-Tooth Type 2A Mouse Model.
J.Med.Chem., 64, 2021
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7MOY
 | | Structure of HDAC2 in complex with an inhibitor (compound 19) | | 分子名称: | (1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Klein, D.J, Yu, W. | | 登録日 | 2021-05-03 | | 公開日 | 2021-07-14 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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7MOT
 | | Structure of HDAC2 in complex with an inhibitor (compound 9) | | 分子名称: | 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Klein, D.J, Yu, W. | | 登録日 | 2021-05-03 | | 公開日 | 2021-07-14 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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7MOS
 | | Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 4) | | 分子名称: | (3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Klein, D.J, Yu, W. | | 登録日 | 2021-05-03 | | 公開日 | 2021-07-14 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.704 Å) | | 主引用文献 | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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7MOX
 | | Structure of HDAC2 in complex with an inhibitor (compound 14) | | 分子名称: | (1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Klein, D.J, Yu, W. | | 登録日 | 2021-05-03 | | 公開日 | 2021-07-14 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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7MOZ
 | | Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 25) | | 分子名称: | (1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (non-preferred name), CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Klein, D.J, Yu, W. | | 登録日 | 2021-05-03 | | 公開日 | 2021-07-14 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.543 Å) | | 主引用文献 | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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7JOM
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7LTG
 | | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH APICIDIN | | 分子名称: | (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Klein, D.J, Beshore, D.C. | | 登録日 | 2021-02-19 | | 公開日 | 2021-05-05 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Redefining the Histone Deacetylase Inhibitor Pharmacophore: High Potency with No Zinc Cofactor Interaction.
Acs Med.Chem.Lett., 12, 2021
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7LTK
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7LTL
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6WSJ
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6WHO
 | | Histone deacetylases complex with peptide macrocycles | | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Histone deacetylase 2, SODIUM ION, ... | | 著者 | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | | 登録日 | 2020-04-08 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites.
Nat Commun, 12, 2021
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6WHN
 | | Histone deacetylases complex with peptide macrocycles | | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, DI(HYDROXYETHYL)ETHER, Histone deacetylase 2, ... | | 著者 | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | | 登録日 | 2020-04-08 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites.
Nat Commun, 12, 2021
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6WHQ
 | | Histone deacetylases complex with peptide macrocycles | | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Histone deacetylase 2, SODIUM ION, ... | | 著者 | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | | 登録日 | 2020-04-08 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites.
Nat Commun, 12, 2021
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6WHZ
 | | Histone deacetylases complex with peptide macrocycles | | 分子名称: | Histone deacetylase 2, SODIUM ION, TETRAETHYLENE GLYCOL, ... | | 著者 | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | | 登録日 | 2020-04-08 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites.
Nat Commun, 12, 2021
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6WI3
 | | Histone deacetylases complex with peptide macrocycles | | 分子名称: | (SHA)W(DTH)DN(DSN)(DME)(DAS)K peptide macrocycle, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Histone deacetylase 2, ... | | 著者 | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | | 登録日 | 2020-04-08 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites.
Nat Commun, 12, 2021
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6Z6F
 | | HDAC-PC | | 分子名称: | HDA1 complex subunit 2, HDA1 complex subunit 3,HDA1 complex subunit 3, Histone deacetylase HDA1, ... | | 著者 | Lee, J.-H, Bollschweiler, D, Schaefer, T, Huber, R. | | 登録日 | 2020-05-28 | | 公開日 | 2021-02-17 | | 実験手法 | ELECTRON MICROSCOPY (3.11 Å) | | 主引用文献 | Structural basis for the regulation of nucleosome recognition and HDAC activity by histone deacetylase assemblies.
Sci Adv, 7, 2021
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6Z6H
 | | HDAC-DC | | 分子名称: | HDA1 complex subunit 2, HDA1 complex subunit 3,HDA1 complex subunit 3, Histone deacetylase HDA1, ... | | 著者 | Lee, J.-H, Bollschweiler, D, Schaefer, T, Huber, R. | | 登録日 | 2020-05-28 | | 公開日 | 2021-02-17 | | 実験手法 | ELECTRON MICROSCOPY (8.55 Å) | | 主引用文献 | Structural basis for the regulation of nucleosome recognition and HDAC activity by histone deacetylase assemblies.
Sci Adv, 7, 2021
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6Z6P
 | | HDAC-PC-Nuc | | 分子名称: | DNA (145-MER), HDA1 complex subunit 2, HDA1 complex subunit 3,HDA1 complex subunit 3, ... | | 著者 | Lee, J.-H, Bollschweiler, D, Schaefer, T, Huber, R. | | 登録日 | 2020-05-28 | | 公開日 | 2021-02-17 | | 実験手法 | ELECTRON MICROSCOPY (4.43 Å) | | 主引用文献 | Structural basis for the regulation of nucleosome recognition and HDAC activity by histone deacetylase assemblies.
Sci Adv, 7, 2021
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6Z6O
 | | HDAC-TC | | 分子名称: | HDA1 complex subunit 2, HDA1 complex subunit 3,HDA1 complex subunit 3, Histone deacetylase HDA1, ... | | 著者 | Lee, J.-H, Bollschweiler, D, Schaefer, T, Huber, R. | | 登録日 | 2020-05-28 | | 公開日 | 2021-02-17 | | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | | 主引用文献 | Structural basis for the regulation of nucleosome recognition and HDAC activity by histone deacetylase assemblies.
Sci Adv, 7, 2021
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