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1WXZ
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BU of 1wxz by Molmil
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
7BU4
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BU of 7bu4 by Molmil
Crystal structure of CK2a1 complexed with KY49
Descriptor: 4-(6-aminocarbonyl-8-oxidanylidene-9-phenyl-7H-purin-2-yl)benzoic acid, Casein Kinase 2 subunit alpha
Authors:Tsuyuguchi, M, Kinoshita, T.
Deposit date:2020-04-04
Release date:2021-04-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.70227313 Å)
Cite:Design, synthesis and SAR studies of protein kinase CK2 inhibitors with a purine scaffold
To Be Published
6IYL
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BU of 6iyl by Molmil
The structure of EntE with 3-cyanobenzoyl adenylate analog
Descriptor: 2,3-dihydroxybenzoate-AMP ligase component of enterobactin synthase multienzyme complex, 5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine
Authors:Miyanaga, A, Ishikawa, F.
Deposit date:2018-12-17
Release date:2019-04-17
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:An Engineered Aryl Acid Adenylation Domain with an Enlarged Substrate Binding Pocket.
Angew.Chem.Int.Ed.Engl., 58, 2019
1NDV
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BU of 1ndv by Molmil
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
1NDY
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BU of 1ndy by Molmil
Crystal Structure of Adenosine Deaminase Complexed with FR230513
Descriptor: 1-((1R)-1-(HYDROXYMETHYL)-3-(1-NAPHTHYL)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
1NDZ
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BU of 1ndz by Molmil
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
1NDW
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BU of 1ndw by Molmil
Crystal Structure of Adenosine Deaminase Complexed with FR221647
Descriptor: 1-((1R)-1-(HYDROXYMETHYL)-3-PHENYLPROPYL)-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
1O5R
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BU of 1o5r by Molmil
Crystal structure of adenosine deaminase complexed with a potent inhibitor
Descriptor: 1-[(1R)-3-(6-{[(BENZYLAMINO)CARBONYL]AMINO}-1H-INDOL-1-YL)-1-(HYDROXYMETHYL)PROPYL]-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION
Authors:Kinoshita, T.
Deposit date:2003-10-05
Release date:2004-09-21
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structure-based design, synthesis, and structure-activity relationship studies of novel non-nucleoside adenosine deaminase inhibitors
J.Med.Chem., 47, 2004
1QXL
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BU of 1qxl by Molmil
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
6JWA
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BU of 6jwa by Molmil
Crystal structure of CK2a1 with 5-iodotubercidin
Descriptor: (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 1,2-ETHANEDIOL, Casein kinase II subunit alpha
Authors:Tsuyuguchi, M, Kinoshita, T.
Deposit date:2019-04-19
Release date:2019-07-24
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.781 Å)
Cite:A promiscuous kinase inhibitor delineates the conspicuous structural features of protein kinase CK2a1.
Acta Crystallogr.,Sect.F, 75, 2019
6IYK
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BU of 6iyk by Molmil
The structure of EntE with 2-nitrobenzoyl adenylate analog
Descriptor: 2,3-dihydroxybenzoate-AMP ligase component of enterobactin synthase multienzyme complex, 5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine
Authors:Miyanaga, A, Ishikawa, F.
Deposit date:2018-12-17
Release date:2019-04-17
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:An Engineered Aryl Acid Adenylation Domain with an Enlarged Substrate Binding Pocket.
Angew.Chem.Int.Ed.Engl., 58, 2019
2E1W
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BU of 2e1w by Molmil
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
7X4H
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BU of 7x4h by Molmil
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
7XYH
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BU of 7xyh by Molmil
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
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
Descriptor: 2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]PROPYL}-8-METHYL-4(3H)-QUINAZOLINONE, Poly [ADP-ribose] polymerase-1
Authors:Kinoshita, T.
Deposit date:2003-08-13
Release date:2004-01-27
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (3 Å)
Cite:Inhibitor-induced structural change of the active site of human poly(ADP-ribose) polymerase.
Febs Lett., 556, 2004
1V7A
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BU of 1v7a by Molmil
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
1UML
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BU of 1uml by Molmil
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
1V79
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BU of 1v79 by Molmil
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
1VFL
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BU of 1vfl by Molmil
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
2ZJW
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BU of 2zjw by Molmil
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
3AT4
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BU of 3at4 by Molmil
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
3AT3
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BU of 3at3 by Molmil
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
2Z7G
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BU of 2z7g by Molmil
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
3AT2
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BU of 3at2 by Molmil
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
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
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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221051

数据于2024-06-12公开中

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