8GY2
 
 | | Cryo-EM Structure of Membrane-Bound Alcohol Dehydrogenase from Gluconobacter oxydans | | Descriptor: | Alcohol dehydrogenase (quinone), cytochrome c subunit, dehydrogenase subunit, ... | | Authors: | Adachi, T, Miyata, T, Makino, F, Tanaka, H, Namba, K, Sowa, K, Kitazumi, Y, Shirai, O. | | Deposit date: | 2022-09-21 | | Release date: | 2023-08-02 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Experimental and Theoretical Insights into Bienzymatic Cascade for Mediatorless Bioelectrochemical Ethanol Oxidation with Alcohol and Aldehyde Dehydrogenases
Acs Catalysis, 13, 2023
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8GY3
 | | Cryo-EM Structure of Membrane-Bound Aldehyde Dehydrogenase from Gluconobacter oxydans | | Descriptor: | (MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-MOLYBDENUM(V), Cytochrome c subunit of aldehyde dehydrogenase, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Adachi, T, Miyata, T, Makino, F, Tanaka, H, Namba, K, Sowa, K, Kitazumi, Y, Shirai, O. | | Deposit date: | 2022-09-21 | | Release date: | 2023-08-02 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Experimental and Theoretical Insights into Bienzymatic Cascade for Mediatorless Bioelectrochemical Ethanol Oxidation with Alcohol and Aldehyde Dehydrogenases
Acs Catalysis, 13, 2023
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8HUB
 | | AMP deaminase 2 in complex with an inhibitor | | Descriptor: | 3,3-dimethyl-4-(phenylmethyl)-2~{H}-quinoxaline-1-carboxamide, AMP deaminase 2, ZINC ION | | Authors: | Adachi, T, Doi, S. | | Deposit date: | 2022-12-23 | | Release date: | 2023-01-18 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | The discovery of 3,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-1-carboxamides as AMPD2 inhibitors with a novel mechanism of action.
Bioorg.Med.Chem.Lett., 80, 2023
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8HU6
 | | AMP deaminase 2 in complex with AMP | | Descriptor: | ADENOSINE MONOPHOSPHATE, AMP deaminase 2, SULFATE ION, ... | | Authors: | Adachi, T, Doi, S. | | Deposit date: | 2022-12-22 | | Release date: | 2023-01-18 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | The discovery of 3,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-1-carboxamides as AMPD2 inhibitors with a novel mechanism of action.
Bioorg.Med.Chem.Lett., 80, 2023
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3VQS
 | | Crystal structure of HCV NS5B RNA polymerase with a novel piperazine inhibitor | | Descriptor: | (2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide, CHLORIDE ION, RNA-directed RNA polymerase | | Authors: | Adachi, T, Doi, S, Ando, I, Sugimoto, K, Orita, T, Nomura, A, Kamada, M. | | Deposit date: | 2012-03-30 | | Release date: | 2012-08-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Preclinical Characterization of JTK-853, a Novel Nonnucleoside Inhibitor of the Hepatitis C Virus RNA-Dependent RNA Polymerase.
Antimicrob.Agents Chemother., 56, 2012
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2DXS
 | | Crystal structure of HCV NS5B RNA polymerase complexed with a tetracyclic inhibitor | | Descriptor: | Genome polyprotein, N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE | | Authors: | Adachi, T, Tsuruha, J, Doi, S, Murase, K, Ikegashira, K, Watanabe, S, Uehara, K, Orita, T, Nomura, A, Kamada, M. | | Deposit date: | 2006-08-30 | | Release date: | 2006-12-26 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of Conformationally Constrained Tetracyclic Compounds as Potent Hepatitis C Virus NS5B RNA Polymerase Inhibitors
J.Med.Chem., 49, 2006
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6IVX
 | | Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. | | Descriptor: | (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid, Nuclear receptor ROR-gamma, Nuclear receptor corepressor 2 | | Authors: | Noguchi, M, Nomura, A, Doi, S, Adachi, T. | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold.
J. Med. Chem., 62, 2019
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6IG8
 | | Crystal structure of CSF-1R kinase domain with a small molecular inhibitor, JTE-952 | | Descriptor: | (3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Doi, S, Adachi, T. | | Deposit date: | 2018-09-25 | | Release date: | 2019-08-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of a novel azetidine scaffold for colony stimulating factor-1 receptor (CSF-1R) Type II inhibitors by the use of docking models.
Bioorg.Med.Chem.Lett., 29, 2019
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1QUV
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8WSM
 | | NLRP3 NACHT domain in complex with compound 32 | | Descriptor: | 2-[[2-methyl-5-(trifluoromethyl)phenyl]amino]-~{N}-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Akai, S, Orita, T, Adachi, T. | | Deposit date: | 2023-10-17 | | Release date: | 2023-11-22 | | Last modified: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Novel NLRP3 Inflammasome Inhibitors Composed of an Oxazole Scaffold Bearing an Acylsulfamide.
Acs Med.Chem.Lett., 14, 2023
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8ZHA
 | | HIV-1 integrase core domain in complex with compound 15 | | Descriptor: | (2~{S})-2-[7-(cycloheptylcarbamoyl)-4',5-dimethyl-spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, SULFATE ION, ... | | Authors: | Furuzono, T, Orita, T, Nomura, A, Adachi, T. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design and synthesis of novel and potent allosteric HIV-1 integrase inhibitors with a spirocyclic moiety.
Bioorg.Med.Chem.Lett., 110, 2024
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8ZH4
 | | HIV-1 integrase core domain in complex with compound 5 | | Descriptor: | (2~{S})-2-(4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl)-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, SULFATE ION, ... | | Authors: | Furuzono, T, Orita, T, Nomura, A, Adachi, T. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Design and synthesis of novel and potent allosteric HIV-1 integrase inhibitors with a spirocyclic moiety.
Bioorg.Med.Chem.Lett., 110, 2024
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5X8U
 | | Crystal Structure of the wild Human ROR gamma Ligand Binding Domain. | | Descriptor: | Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 | | Authors: | Noguchi, M, Nomura, A, Murase, K, Doi, S, Yamaguchi, K, Adachi, T. | | Deposit date: | 2017-03-03 | | Release date: | 2017-06-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ternary complex of human ROR gamma ligand-binding domain, inverse agonist and SMRT peptide shows a unique mechanism of corepressor recruitment
Genes Cells, 22, 2017
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5X8Q
 | | Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With rockogenin. | | Descriptor: | (1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol, Nuclear receptor ROR-gamma, Nuclear receptor corepressor 2 | | Authors: | Noguchi, M, Nomura, A, Murase, K, Doi, S, Yamaguchi, K, Adachi, T. | | Deposit date: | 2017-03-03 | | Release date: | 2017-06-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Ternary complex of human ROR gamma ligand-binding domain, inverse agonist and SMRT peptide shows a unique mechanism of corepressor recruitment
Genes Cells, 22, 2017
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5X8W
 | | Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain. | | Descriptor: | Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 | | Authors: | Noguchi, M, Nomura, A, Murase, K, Doi, S, Yamaguchi, K, Adachi, T. | | Deposit date: | 2017-03-03 | | Release date: | 2017-06-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Ternary complex of human ROR gamma ligand-binding domain, inverse agonist and SMRT peptide shows a unique mechanism of corepressor recruitment
Genes Cells, 22, 2017
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5X8X
 | | Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With Compound A. | | Descriptor: | (3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-ethanoyl-pyrrolidine-3-carboxamide, Nuclear receptor ROR-gamma, Nuclear receptor corepressor 2 | | Authors: | Noguchi, M, Nomura, A, Murase, K, Doi, S, Yamaguchi, K, Adachi, T. | | Deposit date: | 2017-03-03 | | Release date: | 2017-06-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Ternary complex of human ROR gamma ligand-binding domain, inverse agonist and SMRT peptide shows a unique mechanism of corepressor recruitment
Genes Cells, 22, 2017
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8ZM2
 | | Structure of human pyruvate dehydrogenase kinase 2 complexed with compound 16 | | Descriptor: | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, methyl (9~{R})-9-oxidanyl-9-(trifluoromethyl)fluorene-4-carboxylate | | Authors: | Akai, S, Orita, T, Nomura, A, Adachi, T. | | Deposit date: | 2024-05-22 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Design and synthesis of novel fluorene derivatives as inhibitors of pyruvate dehydrogenase kinase.
Bioorg.Med.Chem.Lett., 109, 2024
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8ZM1
 | | Structure of human pyruvate dehydrogenase kinase 2 complexed with compound 6 | | Descriptor: | (5~{R})-5-propan-2-ylindeno[1,2-b]pyridin-5-ol, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | | Authors: | Akai, S, Orita, T, Nomura, A, Adachi, T. | | Deposit date: | 2024-05-22 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Design and synthesis of novel fluorene derivatives as inhibitors of pyruvate dehydrogenase kinase.
Bioorg.Med.Chem.Lett., 109, 2024
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8K6J
 | | Cryo-EM Structure of Membrane-bound Fructose Dehydrogenase from Gluconobacter japonicus variant-H1147A | | Descriptor: | FE3-S4 CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, Fructose dehydrogenase (H1147A) large subunit, ... | | Authors: | Fukawa, E, Miyata, T, Makino, F, Adachi, T, Suzuki, Y, Tanaka, H, Namba, K, Sowa, K, Kitazumi, Y, Shirai, O. | | Deposit date: | 2023-07-25 | | Release date: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.77 Å) | | Cite: | Structural and electrochemical elucidation of biocatalytic mechanisms in direct electron transfer-type D-fructose dehydrogenase.
Electrochim Acta, 490, 2024
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8K6K
 | | Cryo-EM Structure of Membrane-bound Fructose Dehydrogenase from Gluconobacter japonicus variant-N1146A | | Descriptor: | FE3-S4 CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, Fructose dehydrogenase (N1146A) large subunit, ... | | Authors: | Fukawa, E, Miyata, T, Makino, F, Adachi, T, Suzuki, Y, Tanaka, H, Namba, K, Sowa, K, Kitazumi, Y, Shirai, O. | | Deposit date: | 2023-07-25 | | Release date: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | Structural and electrochemical elucidation of biocatalytic mechanisms in direct electron transfer-type D-fructose dehydrogenase.
Electrochim Acta, 490, 2024
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8JBN
 | | Vascular endothelial protein tyrosine phosphatase in complex with Cpd-1 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-(1~{H}-indol-3-yl)-1,2-oxazole-3-carboxylic acid, ... | | Authors: | Orita, T, Furuzono, T, Doi, S, Adachi, T. | | Deposit date: | 2023-05-09 | | Release date: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Fragment-Based Discovery of Novel VE-PTP Inhibitors Using Orthogonal Biophysical Techniques.
Biochemistry, 62, 2023
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8JBY
 | | Vascular endothelial protein tyrosine phosphatase in complex with Cpd-2 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(hydroxymethyl)-5-(1-methylindol-3-yl)-1,2-oxazole-3-carboxylic acid, ... | | Authors: | Orita, T, Furuzono, T, Doi, S, Adachi, T. | | Deposit date: | 2023-05-10 | | Release date: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Fragment-Based Discovery of Novel VE-PTP Inhibitors Using Orthogonal Biophysical Techniques.
Biochemistry, 62, 2023
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8XGK
 | | Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2 Protein-Protein Interaction Ihhibitors | | Descriptor: | (2~{R},3~{S})-3-[[(2~{S})-2-(4-chlorophenyl)-2-fluoranyl-ethanoyl]amino]-3-[3-(2-cyano-2-methyl-propoxy)-4-methyl-phenyl]-2-methyl-propanoic acid, ACETATE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Otake, K, Hara, Y, Ubukata, M, Inoue, M, Nagahashi, N, Motoda, D, Ogawa, N, Hantani, Y, Hantani, R, Adachi, T, Nomura, A, Yamaguchi, K, Maekawa, M, Mamada, H, Motomura, T, Sato, M, Harada, K. | | Deposit date: | 2023-12-15 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2 Protein-Protein Interaction Inhibitors.
J.Med.Chem., 67, 2024
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8XGV
 | | Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2 Protein-Protein Interaction (PPI) Inhibitors | | Descriptor: | (2~{R},3~{S})-3-[[(2~{S})-2-[4-[(3-ethoxypyridin-2-yl)methyl]phenyl]-2-fluoranyl-ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid, ACETATE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Otake, K, Hara, Y, Ubukata, M, Inoue, M, Nagahashi, N, Motoda, D, Ogawa, N, Hantani, Y, Hantani, R, Adachi, T, Nomura, A, Yamaguchi, K, Maekawa, M, Mamada, H, Motomura, T, Sato, M, Harada, K. | | Deposit date: | 2023-12-15 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2 Protein-Protein Interaction Inhibitors.
J.Med.Chem., 67, 2024
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5AYG
 | | Crystal Structure of the Human ROR gamma Ligand Binding Domain With 3g | | Descriptor: | 3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide, Nuclear receptor ROR-gamma | | Authors: | Noguchi, M, Doi, S, Nomura, A, Kikuwaka, M, Murase, K, Hirata, K, Kamada, M, Adachi, T. | | Deposit date: | 2015-08-20 | | Release date: | 2016-03-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | SAR Exploration Guided by LE and Fsp(3): Discovery of a Selective and Orally Efficacious ROR gamma Inhibitor
Acs Med.Chem.Lett., 7, 2016
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