Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
8GY2
DownloadVisualize
BU of 8gy2 by Molmil
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
8GY3
DownloadVisualize
BU of 8gy3 by Molmil
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
8HUB
DownloadVisualize
BU of 8hub by Molmil
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
8HU6
DownloadVisualize
BU of 8hu6 by Molmil
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
3VQS
DownloadVisualize
BU of 3vqs by Molmil
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
2DXS
DownloadVisualize
BU of 2dxs by Molmil
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
6IVX
DownloadVisualize
BU of 6ivx by Molmil
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
6IG8
DownloadVisualize
BU of 6ig8 by Molmil
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
1QUV
DownloadVisualize
BU of 1quv by Molmil
CRYSTAL STRUCTURE OF THE RNA DIRECTED RNA POLYMERASE OF HEPATITIS C VIRUS
Descriptor: PROTEIN (RNA-DIRECTED RNA POLYMERASE)
Authors:Ago, H, Miyano, M, Adachi, T, Habuka, N.
Deposit date:1999-07-04
Release date:1999-11-05
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of the RNA-dependent RNA polymerase of hepatitis C virus.
Structure Fold.Des., 7, 1999
8WSM
DownloadVisualize
BU of 8wsm by Molmil
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
8ZHA
DownloadVisualize
BU of 8zha by Molmil
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
8ZH4
DownloadVisualize
BU of 8zh4 by Molmil
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
5X8U
DownloadVisualize
BU of 5x8u by Molmil
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
5X8Q
DownloadVisualize
BU of 5x8q by Molmil
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
5X8W
DownloadVisualize
BU of 5x8w by Molmil
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
5X8X
DownloadVisualize
BU of 5x8x by Molmil
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
8ZM2
DownloadVisualize
BU of 8zm2 by Molmil
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
8ZM1
DownloadVisualize
BU of 8zm1 by Molmil
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
8K6J
DownloadVisualize
BU of 8k6j by Molmil
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
8K6K
DownloadVisualize
BU of 8k6k by Molmil
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
8JBN
DownloadVisualize
BU of 8jbn by Molmil
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
8JBY
DownloadVisualize
BU of 8jby by Molmil
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
8XGK
DownloadVisualize
BU of 8xgk by Molmil
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
8XGV
DownloadVisualize
BU of 8xgv by Molmil
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
5AYG
DownloadVisualize
BU of 5ayg by Molmil
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

 

123>

225158

PDB entries from 2024-09-18

PDB statisticsPDBj update infoContact PDBjnumon