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6L23
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BU of 6l23 by Molmil
Crystal structure of CK2a1 V116I with hematein
分子名称: (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one, 1,2-ETHANEDIOL, Casein kinase II subunit alpha
著者Tsuyuguchi, M, Kinoshita, T.
登録日2019-10-02
公開日2021-03-31
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.97449422 Å)
主引用文献Structural insights for producing CK2 alpha 1-specific inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
7XYH
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BU of 7xyh by Molmil
Crystal structure of CK2a2 complexed with AG1112
分子名称: 1,2-ETHANEDIOL, 5-azanyl-3-[(~{Z})-1-cyano-2-(1~{H}-indol-3-yl)ethenyl]-1~{H}-pyrazole-4-carbonitrile, Casein kinase II subunit alpha'
著者Ikeda, A, Kinoshita, T, Tsuyuguchi, M.
登録日2022-06-01
公開日2023-01-18
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Bivalent binding mode of an amino-pyrazole inhibitor indicates the potentials for CK2 alpha 1-selective inhibitors.
Biochem.Biophys.Res.Commun., 630, 2022
7X4H
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BU of 7x4h by Molmil
Crystal structure of CK2a1 complexed with AG1112
分子名称: 5-azanyl-3-[(~{Z})-1-cyano-2-(1~{H}-indol-3-yl)ethenyl]-1~{H}-pyrazole-4-carbonitrile, Casein Kinase 2 subunit alpha
著者Ikeda, A, Kinoshita, T, Tsuyuguchi, M.
登録日2022-03-02
公開日2023-01-18
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Bivalent binding mode of an amino-pyrazole inhibitor indicates the potentials for CK2 alpha 1-selective inhibitors.
Biochem.Biophys.Res.Commun., 630, 2022
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
7BU4
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BU of 7bu4 by Molmil
Crystal structure of CK2a1 complexed with KY49
分子名称: 4-(6-aminocarbonyl-8-oxidanylidene-9-phenyl-7H-purin-2-yl)benzoic acid, Casein Kinase 2 subunit alpha
著者Tsuyuguchi, M, Kinoshita, T.
登録日2020-04-04
公開日2021-04-07
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.70227313 Å)
主引用文献Design, synthesis and SAR studies of protein kinase CK2 inhibitors with a purine scaffold
To Be Published
3AT4
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BU of 3at4 by Molmil
Crystal structure of CK2alpha with pyradine derivertive
分子名称: Casein kinase II subunit alpha, [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
著者Kinoshita, T.
登録日2010-12-23
公開日2011-11-09
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A detailed thermodynamic profile of cyclopentyl and isopropyl derivatives binding to CK2 kinase
Mol.Cell.Biochem., 356, 2011
3AT2
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BU of 3at2 by Molmil
Crystal structure of CK2alpha
分子名称: 1,2-ETHANEDIOL, Casein kinase II subunit alpha
著者Kinoshita, T.
登録日2010-12-23
公開日2011-11-09
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A detailed thermodynamic profile of cyclopentyl and isopropyl derivatives binding to CK2 kinase
Mol.Cell.Biochem., 356, 2011
3AT3
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BU of 3at3 by Molmil
Crystal structure of CK2alpha with pyradine derivative
分子名称: (1-{6-[6-(cyclopentylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid, Casein kinase II subunit alpha
著者Kinoshita, T.
登録日2010-12-23
公開日2011-11-09
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献A detailed thermodynamic profile of cyclopentyl and isopropyl derivatives binding to CK2 kinase
Mol.Cell.Biochem., 356, 2011
3E3B
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BU of 3e3b by Molmil
Crystal structure of catalytic subunit of human protein kinase CK2alpha prime with a potent indazole-derivative inhibitor
分子名称: Casein kinase II subunit alpha', [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
著者Kinoshita, T, Nakaniwa, T, Tada, T.
登録日2008-08-07
公開日2009-03-03
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Structure of human protein kinase CK2alpha2 with a potent indazole-derivative inhibitor
Acta Crystallogr.,Sect.F, 65, 2009
1DJ6
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BU of 1dj6 by Molmil
COMPLEX OF A Z-DNA HEXAMER, D(CG)3, WITH SYNTHETIC POLYAMINE AT ROOM TEMPERATURE
分子名称: 5'-D(*CP*GP*CP*GP*CP*G)-3', MAGNESIUM ION, N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE
著者Ohishi, H, Tomita, K.-i, Nakanishi, I, Ohtsuchi, M, Hakoshima, T, Rich, A.
登録日1999-12-01
公開日1999-12-18
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献The crystal structure of N1-[2-(2-amino-ethylamino)-ethyl]-ethane-1,2-diamine (polyamines) binding to the minor groove of d(CGCGCG)2, hexamer at room temperature
FEBS Lett., 523, 2002
2E1W
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BU of 2e1w by Molmil
Crystal structure of adenosine deaminase complexed with potent inhibitors
分子名称: 1-{(1R,2S)-2-HYDROXY-1-[2-(1-NAPHTHYL)ETHYL]PROPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION
著者Kinoshita, T.
登録日2006-10-30
公開日2006-11-07
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-Based Design and Synthesis of Non-Nucleoside, Potent, and Orally Bioavailable Adenosine Deaminase Inhibitors
J.Med.Chem., 47, 2004
2Z7G
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BU of 2z7g by Molmil
Crystal structure of adenosine deaminase ligated with EHNA
分子名称: (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol, Adenosine deaminase, ZINC ION
著者Kinoshita, T.
登録日2007-08-20
公開日2008-07-01
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献Conformational change of adenosine deaminase during ligand-exchange in a crystal
Biochem.Biophys.Res.Commun., 373, 2008
2ZJW
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BU of 2zjw by Molmil
Crystal structure of human CK2 alpha complexed with Ellagic acid
分子名称: 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione, Casein kinase II subunit alpha
著者Sekiguchi, Y, Kinoshita, T, Nakaniwa, T, Tada, T.
登録日2008-03-11
公開日2009-03-17
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural insight into human CK2alpha in complex with the potent inhibitor ellagic acid
Bioorg.Med.Chem.Lett., 19, 2009
1UK0
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BU of 1uk0 by Molmil
Crystal structure of catalytic domain of human poly(ADP-ribose) polymerase with a novel inhibitor
分子名称: 2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]PROPYL}-8-METHYL-4(3H)-QUINAZOLINONE, Poly [ADP-ribose] polymerase-1
著者Kinoshita, T.
登録日2003-08-13
公開日2004-01-27
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Inhibitor-induced structural change of the active site of human poly(ADP-ribose) polymerase.
Febs Lett., 556, 2004
1V79
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BU of 1v79 by Molmil
Crystal structures of adenosine deaminase complexed with potent inhibitors
分子名称: 1-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2-HYDROXYPROPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION
著者Kinoshita, T.
登録日2003-12-14
公開日2004-12-21
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-based design and synthesis of non-nucleoside, potent, and orally bioavailable adenosine deaminase inhibitors
J.Med.Chem., 47, 2004
1WXY
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BU of 1wxy by Molmil
Crystal structure of adenosine deaminase ligated with a potent inhibitor
分子名称: Adenosine deaminase, N-[4,5-BIS(4-HYDROXYPHENYL)-1,3-THIAZOL-2-YL]HEXANAMIDE, ZINC ION
著者Kinoshita, T.
登録日2005-02-02
公開日2005-08-16
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural Basis of Compound Recognition by Adenosine Deaminase
Biochemistry, 44, 2005
1WXZ
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BU of 1wxz by Molmil
Crystal structure of adenosine deaminase ligated with a potent inhibitor
分子名称: 1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION
著者Kinoshita, T.
登録日2005-02-02
公開日2005-08-16
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Rational design of non-nucleoside, potent, and orally bioavailable adenosine deaminase inhibitors: predicting enzyme conformational change and metabolism
J.Med.Chem., 48, 2005
1VFL
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BU of 1vfl by Molmil
Adenosine deaminase
分子名称: Adenosine deaminase, ZINC ION
著者Kinoshita, T.
登録日2004-04-16
公開日2005-08-16
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural Basis of Compound Recognition by Adenosine Deaminase
Biochemistry, 44, 2005
1UML
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BU of 1uml by Molmil
Crystal structure of adenosine deaminase complexed with a potent inhibitor FR233624
分子名称: 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION
著者Kinoshita, T.
登録日2003-10-03
公開日2004-09-21
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-based design, synthesis, and structure-activity relationship studies of novel non-nucleoside adenosine deaminase inhibitors
J.Med.Chem., 47, 2004
1V7A
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BU of 1v7a by Molmil
Crystal structures of adenosine deaminase complexed with potent inhibitors
分子名称: 1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}-1H-IMIDAZONE-4-CARBOXAMIDE, ZINC ION, adenosine deaminase
著者Kinoshita, T.
登録日2003-12-14
公開日2004-12-21
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-based design and synthesis of non-nucleoside, potent, and orally bioavailable adenosine deaminase inhibitors
J.Med.Chem., 47, 2004
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