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6IG8
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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
7C3N
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BU of 7c3n by Molmil
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
8JBY
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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
8JBN
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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
6A22
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BU of 6a22 by Molmil
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
7VBV
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BU of 7vbv by Molmil
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
7VBX
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BU of 7vbx by Molmil
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
7VBU
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BU of 7vbu by Molmil
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
8HUB
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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: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
8HU6
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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: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
5AYG
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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
6IVX
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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
5X8U
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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
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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
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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
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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
5X8S
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BU of 5x8s by Molmil
Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With Ursolic acid.
Descriptor: Nuclear receptor ROR-gamma, Ursolic acid
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
2DXS
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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
7EBG
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BU of 7ebg by Molmil
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
7EAT
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BU of 7eat by Molmil
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
7EBB
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BU of 7ebb by Molmil
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
7EA0
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BU of 7ea0 by Molmil
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
7EBH
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BU of 7ebh by Molmil
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
7EAS
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BU of 7eas by Molmil
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
7DV6
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BU of 7dv6 by Molmil
Discovery of Functionally Selective Transforming Growth Factor beta Type II Receptor (TGF-beta RII) Inhibitors as Anti-Fibrosis Agents
Descriptor: 5-[(3S)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine, TGF-beta receptor type-2
Authors:Nishihata, J, Nomura, A, Miwa, S, Doi, S, Adachi, T.
Deposit date:2021-01-12
Release date:2021-06-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Discovery of Selective Transforming Growth Factor beta Type II Receptor Inhibitors as Antifibrosis Agents.
Acs Med.Chem.Lett., 12, 2021

 

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