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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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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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: | 2023-02-15 | | 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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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: | 2023-02-15 | | 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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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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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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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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7VBU
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 5 | | Descriptor: | 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole, ACETATE ION, CHLORIDE ION, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | Deposit date: | 2021-09-01 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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7VBX
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 20 | | Descriptor: | (3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | Deposit date: | 2021-09-01 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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7VBV
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 7 | | Descriptor: | ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | Deposit date: | 2021-09-01 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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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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1A1Q
 | | HEPATITIS C VIRUS NS3 PROTEINASE | | Descriptor: | NS3 PROTEINASE, ZINC ION | | Authors: | Love, R.A, Parge, H.E, Wickersham, J.A, Hostomsky, Z, Habuka, N, Moomaw, E.W, Adachi, T, Hostomska, Z. | | Deposit date: | 1997-12-12 | | Release date: | 1998-03-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The crystal structure of hepatitis C virus NS3 proteinase reveals a trypsin-like fold and a structural zinc binding site.
Cell(Cambridge,Mass.), 87, 1996
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8IVG
 | | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | | Descriptor: | (3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Kelch-like ECH-associated protein 1, ... | | Authors: | Otake, K, Ubukata, M, Nagahashi, N, Ogawa, N, Hantani, Y, Hantani, R, Adachi, T, Nomura, A, Yamaguchi, K, Maekawa, M, Mamada, H, Motomura, T, Sato, M, Harada, K. | | Deposit date: | 2023-03-27 | | Release date: | 2023-06-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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8IXS
 | | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | | Descriptor: | (2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Nomura, A, Yamaguchi, K, Adachi, T. | | Deposit date: | 2023-04-03 | | Release date: | 2023-06-14 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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8IVR
 | | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | | Descriptor: | (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Nomura, A, Yamaguchi, K, Adachi, T. | | Deposit date: | 2023-03-28 | | Release date: | 2023-06-14 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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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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6A22
 | | Ternary complex of Human ROR gamma Ligand Binding Domain With Compound T. | | Descriptor: | 2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide, Nuclear receptor ROR-gamma, Nuclear receptor corepressor 2 | | Authors: | Noguchi, M, Nomura, A, Doi, S, Yamaguchi, K, Adachi, T. | | Deposit date: | 2018-06-08 | | Release date: | 2018-12-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Ternary crystal structure of human ROR gamma ligand-binding-domain, an inhibitor and corepressor peptide provides a new insight into corepressor interaction
Sci Rep, 8, 2018
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7EBG
 | | Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 7 | | Descriptor: | 3,3-dimethyl-7-(methylamino)-1H-indol-2-one, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | | Deposit date: | 2021-03-09 | | Release date: | 2021-08-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.
Bioorg.Med.Chem., 44, 2021
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7EAT
 | | Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 1 | | Descriptor: | 1,3-dihydro-2H-indol-2-one, SULFATE ION, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | | Deposit date: | 2021-03-08 | | Release date: | 2021-08-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.
Bioorg.Med.Chem., 44, 2021
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7EBB
 | | Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 2 | | Descriptor: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | | Deposit date: | 2021-03-09 | | Release date: | 2021-08-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.
Bioorg.Med.Chem., 44, 2021
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7EA0
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 1 | | Descriptor: | 1,3-dihydro-2H-indol-2-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | | Deposit date: | 2021-03-05 | | Release date: | 2021-08-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.
Bioorg.Med.Chem., 44, 2021
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7EBH
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 13 | | Descriptor: | 5-bromanyl-2-methyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine, ACETATE ION, CHLORIDE ION, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | | Deposit date: | 2021-03-09 | | Release date: | 2021-08-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.
Bioorg.Med.Chem., 44, 2021
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7EAS
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 2 | | Descriptor: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, ACETATE ION, CHLORIDE ION, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | | Deposit date: | 2021-03-08 | | Release date: | 2021-08-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.
Bioorg.Med.Chem., 44, 2021
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7C3N
 | | Crystal structure of JAK3 in complex with Delgocitinib | | Descriptor: | 3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile, Tyrosine-protein kinase JAK3 | | Authors: | Doi, S, Otira, T, Kikuwaka, M, Nomura, A, Noji, S, Adachi, T. | | Deposit date: | 2020-05-13 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of a Janus Kinase Inhibitor Bearing a Highly Three-Dimensional Spiro Scaffold: JTE-052 (Delgocitinib) as a New Dermatological Agent to Treat Inflammatory Skin Disorders.
J.Med.Chem., 63, 2020
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