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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
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
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
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

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