7X6O
 
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8GBU
 | | Hepatitis B capsid Y132A mutant with compound AB-506 | | 分子名称: | (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl}carbamate, 1,2-ETHANEDIOL, Capsid protein | | 著者 | Horanyi, P.S, Mayclin, S.J. | | 登録日 | 2023-02-28 | | 公開日 | 2023-09-06 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Design, synthesis, and structure-activity relationship of a bicyclic HBV capsid assembly modulator chemotype leading to the identification of clinical candidate AB-506.
Bioorg.Med.Chem.Lett., 94, 2023
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7LTO
 | | Nse5-6 complex | | 分子名称: | Non-structural maintenance of chromosome element 5, Ubiquitin-like protein SMT3,DNA repair protein KRE29 chimera | | 著者 | Yu, Y, Li, S.B, Zheng, S, Tangy, S, Koyi, C, Wan, B.B, Kung, H.H, Andrej, S, Alex, K, Patel, D.J, Zhao, X.L. | | 登録日 | 2021-02-19 | | 公開日 | 2021-05-19 | | 最終更新日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | | 主引用文献 | Integrative analysis reveals unique structural and functional features of the Smc5/6 complex.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6ESN
 | | Ligand complex of RORg LBD | | 分子名称: | (2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide, LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP-SER, Nuclear receptor ROR-gamma, ... | | 著者 | Xue, Y, Aagaard, A, Narjes, F. | | 登録日 | 2017-10-23 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
J. Med. Chem., 61, 2018
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6FGQ
 | | Ligand complex of RORg LBD | | 分子名称: | Nuclear receptor ROR-gamma, methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate | | 著者 | Xue, Y, Aagaard, A, Narjes, F. | | 登録日 | 2018-01-11 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
J. Med. Chem., 61, 2018
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8Q1Q
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8Q1R
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5NIB
 | | Ligand complex of RORg LBD | | 分子名称: | DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, SODIUM ION, ... | | 著者 | Xue, Y, Aagaard, A, Narjes, F. | | 登録日 | 2017-03-23 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
J. Med. Chem., 61, 2018
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5NI5
 | | Ligand complex of RORg LBD | | 分子名称: | Nuclear receptor ROR-gamma, SODIUM ION, tethered SRC2-2 peptide, ... | | 著者 | Xue, Y, Aagaard, A, Narjes, F. | | 登録日 | 2017-03-23 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
J. Med. Chem., 61, 2018
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5NI8
 | | Ligand complex of RORg LBD | | 分子名称: | 2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide, Nuclear receptor ROR-gamma, SODIUM ION, ... | | 著者 | Xue, Y, Aagaard, A, Narjes, F. | | 登録日 | 2017-03-23 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
J. Med. Chem., 61, 2018
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5NI7
 | | Ligand complex of RORg LBD | | 分子名称: | DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, SODIUM ION, ... | | 著者 | Xue, Y, Aagaard, A, Narjes, F. | | 登録日 | 2017-03-23 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
J. Med. Chem., 61, 2018
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6MBW
 | | Structure of Transcription Factor | | 分子名称: | Signal transducer and activator of transcription 5B | | 著者 | Seo, H.-S, Dhe-Paganon, S. | | 登録日 | 2018-08-30 | | 公開日 | 2019-06-19 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.29 Å) | | 主引用文献 | Structural and functional consequences of the STAT5BN642H driver mutation.
Nat Commun, 10, 2019
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6MBZ
 | | Structure of Transcription Factor | | 分子名称: | Signal transducer and activator of transcription 5B | | 著者 | Seo, H.-S, Dhe-Paganon, S. | | 登録日 | 2018-08-30 | | 公開日 | 2019-06-19 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.21 Å) | | 主引用文献 | Structural and functional consequences of the STAT5BN642Hdriver mutation.
Nat Commun, 10, 2019
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8CJ7
 | | HDAC6 selective degraded (difluoromethyl)-1,3,4-oxadiazole substrate inhibitor | | 分子名称: | 6-[(5-pyridin-2-yl-1,2$l^{4},3,4-tetrazacyclopenta-1,3-dien-2-yl)methyl]pyridine-3-carbohydrazide, Histone deacetylase 6, IODIDE ION, ... | | 著者 | Sandmark, J, Ek, M, Ripa, L. | | 登録日 | 2023-02-12 | | 公開日 | 2023-10-18 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Selective and Bioavailable HDAC6 2-(Difluoromethyl)-1,3,4-oxadiazole Substrate Inhibitors and Modeling of Their Bioactivation Mechanism.
J.Med.Chem., 66, 2023
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5L87
 | | Targeting the PEX14-PEX5 interaction by small molecules provides novel therapeutic routes to treat trypanosomiases. | | 分子名称: | 1,2-ETHANEDIOL, 5-(1~{H}-indol-3-ylmethyl)-1-methyl-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, Peroxin 14 | | 著者 | Dawidowski, M, Emmanouilidis, L, Sattler, M, Popowicz, G.M. | | 登録日 | 2016-06-07 | | 公開日 | 2017-03-08 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (0.87 Å) | | 主引用文献 | Inhibitors of PEX14 disrupt protein import into glycosomes and kill Trypanosoma parasites.
Science, 355, 2017
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5L8A
 | | Targeting the PEX14-PEX5 interaction by small molecules provides novel therapeutic routes to treat trypanosomiases. | | 分子名称: | 1,2-ETHANEDIOL, 1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(phenylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, GLYCINE, ... | | 著者 | Dawidowski, M, Emmanouilidis, L, Sattler, M, Popowicz, G.M. | | 登録日 | 2016-06-07 | | 公開日 | 2017-03-08 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | Inhibitors of PEX14 disrupt protein import into glycosomes and kill Trypanosoma parasites.
Science, 355, 2017
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5MMC
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5N8V
 | | Targeting the PEX14-PEX5 interaction by small molecules provides novel therapeutic routes to treat trypanosomiases. | | 分子名称: | 1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | 著者 | Dawidowski, M, Emmanouilidis, L, Sattler, M, Popowicz, G.M. | | 登録日 | 2017-02-24 | | 公開日 | 2017-03-15 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Inhibitors of PEX14 disrupt protein import into glycosomes and kill Trypanosoma parasites.
Science, 355, 2017
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5BRH
 | | Crystal structure of Trypanosoma cruzi glucokinase in complex with inhibitor DBT-GlcN | | 分子名称: | 2-deoxy-2-({[(1,1-dioxido-1-benzothiophen-2-yl)methoxy]carbonyl}amino)-beta-D-glucopyranose, Glucokinase 1, putative | | 著者 | D'Antonio, E.L, Perry, K, Deinema, M.S, Kearns, S.P, Frey, T.A. | | 登録日 | 2015-05-30 | | 公開日 | 2015-06-17 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure-based approach to the identification of a novel group of selective glucosamine analogue inhibitors of Trypanosoma cruzi glucokinase.
Mol.Biochem.Parasitol., 204, 2016
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5BRF
 | | Crystal structure of Trypanosoma cruzi glucokinase in complex with inhibitor HPOP-GlcN | | 分子名称: | 2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-D-glucopyranose, Glucokinase 1, putative | | 著者 | D'Antonio, E.L, Perry, K, Deinema, M.S, Kearns, S.P, Frey, T.A. | | 登録日 | 2015-05-30 | | 公開日 | 2015-06-17 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.102 Å) | | 主引用文献 | Structure-based approach to the identification of a novel group of selective glucosamine analogue inhibitors of Trypanosoma cruzi glucokinase.
Mol.Biochem.Parasitol., 204, 2016
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5BRD
 | | Crystal structure of Trypanosoma cruzi glucokinase in complex with inhibitor BENZ-GlcN | | 分子名称: | 2-(benzoylamino)-2-deoxy-beta-D-glucopyranose, Glucokinase 1, putative | | 著者 | D'Antonio, E.L, Perry, K, Deinema, M.S, Kearns, S.P, Frey, T.A. | | 登録日 | 2015-05-30 | | 公開日 | 2015-06-17 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structure-based approach to the identification of a novel group of selective glucosamine analogue inhibitors of Trypanosoma cruzi glucokinase.
Mol.Biochem.Parasitol., 204, 2016
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5BRE
 | | Crystal structure of Trypanosoma cruzi glucokinase in complex with inhibitor CBZ-GlcN | | 分子名称: | 2-{[(benzyloxy)carbonyl]amino}-2-deoxy-beta-D-glucopyranose, Glucokinase 1, putative | | 著者 | D'Antonio, E.L, Perry, K, Deinema, M.S, Kearns, S.P, Frey, T.A. | | 登録日 | 2015-05-30 | | 公開日 | 2015-06-17 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structure-based approach to the identification of a novel group of selective glucosamine analogue inhibitors of Trypanosoma cruzi glucokinase.
Mol.Biochem.Parasitol., 204, 2016
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