1QXL
 
 | | Crystal structure of Adenosine deaminase complexed with FR235380 | | Descriptor: | 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION | | Authors: | Kinoshita, T. | | Deposit date: | 2003-09-08 | | Release date: | 2004-09-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-based design, synthesis, and structure-activity relationship studies of novel non-nucleoside adenosine deaminase inhibitors
J.Med.Chem., 47, 2004
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1NDV
 | | Crystal Structure of Adenosine Deaminase complexed with FR117016 | | Descriptor: | Adenosine deaminase, N''-(4-(5-((1H-BENZIMIDAZOL-2-YLAMINO)METHYL)-2-THIENYL)-1,3-THIAZOL-2-YL)GUANIDINE, ZINC ION | | Authors: | Kinoshita, T. | | Deposit date: | 2002-12-09 | | Release date: | 2003-12-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A highly potent non-nucleoside adenosine deaminase inhibitor: efficient drug discovery by intentional lead hybridization
J.Am.Chem.Soc., 126, 2004
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1NDZ
 | | Crystal Structure of Adenosine Deaminase Complexed with FR235999 | | Descriptor: | 1-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H-BENZIMIDAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL)PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine Deaminase, ZINC ION | | Authors: | Kinoshita, T. | | Deposit date: | 2002-12-09 | | Release date: | 2003-12-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A highly potent non-nucleoside adenosine deaminase inhibitor: efficient drug discovery by intentional lead hybridization
J.Am.Chem.Soc., 126, 2004
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7EAT
 | | 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
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7EBG
 | | 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
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7EBB
 | | 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
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7EA0
 | | 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
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7EBH
 | | 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
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7EAS
 | | 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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1WXY
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1WXZ
 | | Crystal structure of adenosine deaminase ligated with a potent inhibitor | | Descriptor: | 1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION | | Authors: | Kinoshita, T. | | Deposit date: | 2005-02-02 | | Release date: | 2005-08-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Rational design of non-nucleoside, potent, and orally bioavailable adenosine deaminase inhibitors: predicting enzyme conformational change and metabolism
J.Med.Chem., 48, 2005
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2E1W
 | | Crystal structure of adenosine deaminase complexed with potent inhibitors | | Descriptor: | 1-{(1R,2S)-2-HYDROXY-1-[2-(1-NAPHTHYL)ETHYL]PROPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION | | Authors: | Kinoshita, T. | | Deposit date: | 2006-10-30 | | Release date: | 2006-11-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design and Synthesis of Non-Nucleoside, Potent, and Orally Bioavailable Adenosine Deaminase Inhibitors
J.Med.Chem., 47, 2004
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1UK0
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1V7A
 | | Crystal structures of adenosine deaminase complexed with potent inhibitors | | Descriptor: | 1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}-1H-IMIDAZONE-4-CARBOXAMIDE, ZINC ION, adenosine deaminase | | Authors: | Kinoshita, T. | | Deposit date: | 2003-12-14 | | Release date: | 2004-12-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-based design and synthesis of non-nucleoside, potent, and orally bioavailable adenosine deaminase inhibitors
J.Med.Chem., 47, 2004
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1UML
 | | Crystal structure of adenosine deaminase complexed with a potent inhibitor FR233624 | | Descriptor: | 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION | | Authors: | Kinoshita, T. | | Deposit date: | 2003-10-03 | | Release date: | 2004-09-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-based design, synthesis, and structure-activity relationship studies of novel non-nucleoside adenosine deaminase inhibitors
J.Med.Chem., 47, 2004
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1V79
 | | Crystal structures of adenosine deaminase complexed with potent inhibitors | | Descriptor: | 1-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2-HYDROXYPROPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION | | Authors: | Kinoshita, T. | | Deposit date: | 2003-12-14 | | Release date: | 2004-12-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-based design and synthesis of non-nucleoside, potent, and orally bioavailable adenosine deaminase inhibitors
J.Med.Chem., 47, 2004
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1VFL
 | | Adenosine deaminase | | Descriptor: | Adenosine deaminase, ZINC ION | | Authors: | Kinoshita, T. | | Deposit date: | 2004-04-16 | | Release date: | 2005-08-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Basis of Compound Recognition by Adenosine Deaminase
Biochemistry, 44, 2005
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7X4H
 | | Crystal structure of CK2a1 complexed with AG1112 | | Descriptor: | 5-azanyl-3-[(~{Z})-1-cyano-2-(1~{H}-indol-3-yl)ethenyl]-1~{H}-pyrazole-4-carbonitrile, Casein Kinase 2 subunit alpha | | Authors: | Ikeda, A, Kinoshita, T, Tsuyuguchi, M. | | Deposit date: | 2022-03-02 | | Release date: | 2023-01-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Bivalent binding mode of an amino-pyrazole inhibitor indicates the potentials for CK2 alpha 1-selective inhibitors.
Biochem.Biophys.Res.Commun., 630, 2022
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7XYH
 | | Crystal structure of CK2a2 complexed with AG1112 | | Descriptor: | 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' | | Authors: | Ikeda, A, Kinoshita, T, Tsuyuguchi, M. | | Deposit date: | 2022-06-01 | | Release date: | 2023-01-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Bivalent binding mode of an amino-pyrazole inhibitor indicates the potentials for CK2 alpha 1-selective inhibitors.
Biochem.Biophys.Res.Commun., 630, 2022
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3AT4
 | | Crystal structure of CK2alpha with pyradine derivertive | | Descriptor: | Casein kinase II subunit alpha, [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid | | Authors: | Kinoshita, T. | | Deposit date: | 2010-12-23 | | Release date: | 2011-11-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A detailed thermodynamic profile of cyclopentyl and isopropyl derivatives binding to CK2 kinase
Mol.Cell.Biochem., 356, 2011
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3AT3
 | | Crystal structure of CK2alpha with pyradine derivative | | Descriptor: | (1-{6-[6-(cyclopentylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid, Casein kinase II subunit alpha | | Authors: | Kinoshita, T. | | Deposit date: | 2010-12-23 | | Release date: | 2011-11-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A detailed thermodynamic profile of cyclopentyl and isopropyl derivatives binding to CK2 kinase
Mol.Cell.Biochem., 356, 2011
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2Z7G
 | | Crystal structure of adenosine deaminase ligated with EHNA | | Descriptor: | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol, Adenosine deaminase, ZINC ION | | Authors: | Kinoshita, T. | | Deposit date: | 2007-08-20 | | Release date: | 2008-07-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Conformational change of adenosine deaminase during ligand-exchange in a crystal
Biochem.Biophys.Res.Commun., 373, 2008
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2ZJW
 | | Crystal structure of human CK2 alpha complexed with Ellagic acid | | Descriptor: | 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione, Casein kinase II subunit alpha | | Authors: | Sekiguchi, Y, Kinoshita, T, Nakaniwa, T, Tada, T. | | Deposit date: | 2008-03-11 | | Release date: | 2009-03-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural insight into human CK2alpha in complex with the potent inhibitor ellagic acid
Bioorg.Med.Chem.Lett., 19, 2009
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3AT2
 | | Crystal structure of CK2alpha | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha | | Authors: | Kinoshita, T. | | Deposit date: | 2010-12-23 | | Release date: | 2011-11-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A detailed thermodynamic profile of cyclopentyl and isopropyl derivatives binding to CK2 kinase
Mol.Cell.Biochem., 356, 2011
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1DJ6
 | | COMPLEX OF A Z-DNA HEXAMER, D(CG)3, WITH SYNTHETIC POLYAMINE AT ROOM TEMPERATURE | | Descriptor: | 5'-D(*CP*GP*CP*GP*CP*G)-3', MAGNESIUM ION, N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE | | Authors: | Ohishi, H, Tomita, K.-i, Nakanishi, I, Ohtsuchi, M, Hakoshima, T, Rich, A. | | Deposit date: | 1999-12-01 | | Release date: | 1999-12-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | 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
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