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PDB: 44 件
6IVX
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BU of 6ivx by Molmil
Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold.
分子名称: (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
著者Noguchi, M, Nomura, A, Doi, S, Adachi, T.
登録日2018-12-04
公開日2019-03-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Discovery of Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold.
J. Med. Chem., 62, 2019
6A22
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BU of 6a22 by Molmil
Ternary complex of Human ROR gamma Ligand Binding Domain With Compound T.
分子名称: 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
著者Noguchi, M, Nomura, A, Doi, S, Yamaguchi, K, Adachi, T.
登録日2018-06-08
公開日2018-12-12
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献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
1QUV
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BU of 1quv by Molmil
CRYSTAL STRUCTURE OF THE RNA DIRECTED RNA POLYMERASE OF HEPATITIS C VIRUS
分子名称: PROTEIN (RNA-DIRECTED RNA POLYMERASE)
著者Ago, H, Miyano, M, Adachi, T, Habuka, N.
登録日1999-07-04
公開日1999-11-05
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal structure of the RNA-dependent RNA polymerase of hepatitis C virus.
Structure Fold.Des., 7, 1999
7VBU
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BU of 7vbu by Molmil
Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 5
分子名称: 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole, ACETATE ION, CHLORIDE ION, ...
著者Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T.
登録日2021-09-01
公開日2022-02-16
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
7VBV
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BU of 7vbv by Molmil
Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 7
分子名称: ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T.
登録日2021-09-01
公開日2022-02-16
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献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
分子名称: (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, ...
著者Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T.
登録日2021-09-01
公開日2022-02-16
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
5X8S
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BU of 5x8s by Molmil
Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With Ursolic acid.
分子名称: Nuclear receptor ROR-gamma, Ursolic acid
著者Noguchi, M, Nomura, A, Murase, K, Doi, S, Yamaguchi, K, Adachi, T.
登録日2017-03-03
公開日2017-06-07
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献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
7EBG
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BU of 7ebg by Molmil
Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 7
分子名称: 3,3-dimethyl-7-(methylamino)-1H-indol-2-one, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Orita, T, Doi, S, Iwanaga, T, Adachi, T.
登録日2021-03-09
公開日2021-08-04
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献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
分子名称: 1,3-dihydro-2H-indol-2-one, SULFATE ION, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, ...
著者Orita, T, Doi, S, Iwanaga, T, Adachi, T.
登録日2021-03-08
公開日2021-08-04
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献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
分子名称: 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Orita, T, Doi, S, Iwanaga, T, Adachi, T.
登録日2021-03-09
公開日2021-08-04
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献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
分子名称: 1,3-dihydro-2H-indol-2-one, ACETATE ION, CHLORIDE ION, ...
著者Orita, T, Doi, S, Iwanaga, T, Adachi, T.
登録日2021-03-05
公開日2021-08-04
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献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
分子名称: 5-bromanyl-2-methyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine, ACETATE ION, CHLORIDE ION, ...
著者Orita, T, Doi, S, Iwanaga, T, Adachi, T.
登録日2021-03-09
公開日2021-08-04
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献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
分子名称: 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, ACETATE ION, CHLORIDE ION, ...
著者Orita, T, Doi, S, Iwanaga, T, Adachi, T.
登録日2021-03-08
公開日2021-08-04
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.
Bioorg.Med.Chem., 44, 2021
7C3N
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BU of 7c3n by Molmil
Crystal structure of JAK3 in complex with Delgocitinib
分子名称: 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
著者Doi, S, Otira, T, Kikuwaka, M, Nomura, A, Noji, S, Adachi, T.
登録日2020-05-13
公開日2020-06-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献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
2EB4
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BU of 2eb4 by Molmil
Crystal structure of apo-HpcG
分子名称: 2-oxo-hept-3-ene-1,7-dioate hydratase, SODIUM ION, THIOCYANATE ION
著者Izumi, A, Rea, D, Adachi, T, Unzai, S, Park, S.Y, Roper, D.I, Tame, J.R.H.
登録日2007-02-07
公開日2007-07-17
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structure and Mechanism of HpcG, a Hydratase in the Homoprotocatechuate Degradation Pathway of Escherichia coli
J.Mol.Biol., 370, 2007
2EB5
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Crystal structure of HpcG complexed with oxalate
分子名称: 2-oxo-hept-3-ene-1,7-dioate hydratase, MAGNESIUM ION, OXALATE ION, ...
著者Izumi, A, Rea, D, Adachi, T, Unzai, S, Park, S.Y, Roper, D.I, Tame, J.R.H.
登録日2007-02-07
公開日2007-07-17
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structure and Mechanism of HpcG, a Hydratase in the Homoprotocatechuate Degradation Pathway of Escherichia coli
J.Mol.Biol., 370, 2007
2EB6
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Crystal structure of HpcG complexed with Mg ion
分子名称: 2-oxo-hept-3-ene-1,7-dioate hydratase, MAGNESIUM ION
著者Izumi, A, Rea, D, Adachi, T, Unzai, S, Park, S.Y, Roper, D.I, Tame, J.R.H.
登録日2007-02-07
公開日2007-07-17
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Structure and Mechanism of HpcG, a Hydratase in the Homoprotocatechuate Degradation Pathway of Escherichia coli
J.Mol.Biol., 370, 2007
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
分子名称: 5-[(3S)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine, TGF-beta receptor type-2
著者Nishihata, J, Nomura, A, Miwa, S, Doi, S, Adachi, T.
登録日2021-01-12
公開日2021-06-16
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Discovery of Selective Transforming Growth Factor beta Type II Receptor Inhibitors as Antifibrosis Agents.
Acs Med.Chem.Lett., 12, 2021
1A1Q
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HEPATITIS C VIRUS NS3 PROTEINASE
分子名称: NS3 PROTEINASE, ZINC ION
著者Love, R.A, Parge, H.E, Wickersham, J.A, Hostomsky, Z, Habuka, N, Moomaw, E.W, Adachi, T, Hostomska, Z.
登録日1997-12-12
公開日1998-03-25
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献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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