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7ZW9
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BU of 7zw9 by Molmil
Crystal structure of a gamma-carbonic anhydrase from the pathogenic bacterium Burkholderia pseudomallei
分子名称: BETA-MERCAPTOETHANOL, Bacterial transferase hexapeptide family protein, ZINC ION
著者Di Fiore, A, De Simone, G.
登録日2022-05-19
公開日2022-09-07
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Biochemical, structural, and computational studies of a gamma-carbonic anhydrase from the pathogenic bacterium Burkholderia pseudomallei.
Comput Struct Biotechnol J, 20, 2022
4YVY
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BU of 4yvy by Molmil
Crystal structure of human carbonic anhydrase II in complex with hydroxylamine-O-sulfonamide, a molecule incorporating two zinc-binding groups.
分子名称: Carbonic anhydrase 2, ZINC ION, amino(aminooxy)sulfane dioxide
著者Di Fiore, A, De Simone, G.
登録日2015-03-20
公開日2016-03-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献A VERSATILE ZINC-BINDING GROUP FOR CARBONIC ANHYDRASE INHIBITORS
To Be Published
3T5U
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BU of 3t5u by Molmil
Crystal structure of the human carbonic anhydrase II in complex with N-hydroxy benzenesulfonamide
分子名称: Carbonic anhydrase 2, GLYCEROL, MERCURIBENZOIC ACID, ...
著者Di Fiore, A, Maresca, A, Alterio, V, Supuran, C.T, De Simone, G.
登録日2011-07-28
公開日2012-06-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of N-substituted benzenesulfonamides to human isoform II.
Chem.Commun.(Camb.), 47, 2011
3T5Z
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BU of 3t5z by Molmil
Crystal structure of the human carbonic anhydrase II in complex with N-methoxy-benzenesulfonamide
分子名称: Carbonic anhydrase 2, MERCURIBENZOIC ACID, N-methoxybenzenesulfonamide, ...
著者Di Fiore, A, Maresca, A, Alterio, V, Supuran, C.T, De Simone, G.
登録日2011-07-28
公開日2012-06-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of N-substituted benzenesulfonamides to human isoform II.
Chem.Commun.(Camb.), 47, 2011
3MNU
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BU of 3mnu by Molmil
Carbonic anhydrase inhibitors: crystallographic and solution binding studies for the interaction of a boron containing aromatic sulfamide with mammalian isoforms I-XV
分子名称: Carbonic anhydrase 2, GLYCEROL, MERCURIBENZOIC ACID, ...
著者Di Fiore, A, De Simone, G.
登録日2010-04-22
公開日2010-06-16
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Carbonic anhydrase inhibitors: crystallographic and solution binding studies for the interaction of a boron-containing aromatic sulfamide with mammalian isoforms I-XV.
Bioorg.Med.Chem.Lett., 20, 2010
3ML5
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BU of 3ml5 by Molmil
Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide
分子名称: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 7, ZINC ION
著者Di Fiore, A, Truppo, E, Supuran, C.T, Alterio, V, Dathan, N, Bootorabi, F, Parkkila, S, Monti, S.M, De Simone, G.
登録日2010-04-16
公開日2011-03-02
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide
Bioorg.Med.Chem.Lett., 20, 2010
4G7A
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BU of 4g7a by Molmil
The crystal structure of an alpha Carbonic Anhydrase from the extremophilic bacterium Sulfurihydrogenibium yellowstonense YO3AOP1
分子名称: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonate dehydratase, ZINC ION
著者Di Fiore, A, De Simone, G.
登録日2012-07-20
公開日2013-05-29
最終更新日2013-06-19
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献X-ray structure of the first `extremo-{alpha}-carbonic anhydrase', a dimeric enzyme from the thermophilic bacterium Sulfurihydrogenibium yellowstonense YO3AOP1.
Acta Crystallogr.,Sect.D, 69, 2013
4FL7
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BU of 4fl7 by Molmil
The crystal structure of human carbonic anhydrase II in complex with N-(Hydroxy)-benzamide
分子名称: BENZHYDROXAMIC ACID, Carbonic anhydrase 2, GLYCEROL, ...
著者Di Fiore, A, De Simone, G.
登録日2012-06-14
公開日2012-08-15
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Hydroxamate represents a versatile zinc binding group for the development of new carbonic anhydrase inhibitors.
Chem.Commun.(Camb.), 48, 2012
5FDC
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BU of 5fdc by Molmil
Crystal structure of Human Carbonic Anhydrase II in complex with the anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog.
分子名称: 3-[(sulfamoylamino)methyl]-1-benzothiophene, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ...
著者Di Fiore, A, De Simone, G, Alterio, V, Riccio, V, Winum, J.-Y, Carta, F, Supuran, C.T.
登録日2015-12-16
公開日2016-05-18
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献The anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog strongly inhibit carbonic anhydrases: solution and X-ray crystallographic studies.
Org.Biomol.Chem., 14, 2016
5FDI
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BU of 5fdi by Molmil
Crystal structure of Human Carbonic Anhydrase II with the anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog.
分子名称: 1,1-bis(oxidanylidene)-3-[(sulfamoylamino)methyl]-1-benzothiophene, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ...
著者Di Fiore, A, De Simone, G, Alterio, V, Riccio, V, Winum, J.-Y, Carta, F, Supuran, C.T.
登録日2015-12-16
公開日2016-05-18
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献The anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog strongly inhibit carbonic anhydrases: solution and X-ray crystallographic studies.
Org.Biomol.Chem., 14, 2016
2HL4
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BU of 2hl4 by Molmil
Crystal structure analysis of human carbonic anhydrase II in complex with a benzenesulfonamide derivative
分子名称: CHLORIDE ION, Carbonic anhydrase 2, GLYCEROL, ...
著者Di Fiore, A, Supuran, C.T, Winum, J.-Y, Montero, J.-L, Pedone, C, Scozzafava, A, De Simone, G.
登録日2006-07-06
公開日2007-05-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Carbonic anhydrase inhibitors: binding of an antiglaucoma glycosyl-sulfanilamide derivative to human isoform II and its consequences for the drug design of enzyme inhibitors incorporating sugar moieties
Bioorg.Med.Chem.Lett., 17, 2007
3F3X
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BU of 3f3x by Molmil
Crystal structure of the transcriptional regulator BldR from Sulfolobus Solfataricus
分子名称: SULFATE ION, Transcriptional regulator, marR family, ...
著者Di Fiore, A, De Simone, G.
登録日2008-10-31
公開日2009-05-05
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural analysis of BldR from Sulfolobus solfataricus provides insights into the molecular basis of transcriptional activation in archaea by MarR family proteins.
J.Mol.Biol., 388, 2009
3CZV
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BU of 3czv by Molmil
Crystal structure of the human carbonic anhydrase XIII in complex with acetazolamide
分子名称: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 13, GLYCEROL, ...
著者Di Fiore, A, De Simone, G.
登録日2008-04-30
公開日2008-07-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structure of human carbonic anhydrase XIII and its complex with the inhibitor acetazolamide.
Proteins, 74, 2008
3D0N
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BU of 3d0n by Molmil
Crystal structure of human carbonic anhydrase XIII
分子名称: ACETATE ION, Carbonic anhydrase 13, GLYCEROL, ...
著者Di Fiore, A, De Simone, G.
登録日2008-05-02
公開日2008-07-29
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Crystal structure of human carbonic anhydrase XIII and its complex with the inhibitor acetazolamide.
Proteins, 74, 2008
3CAJ
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BU of 3caj by Molmil
Crystal structure of the human carbonic anhydrase II in complex with ethoxzolamide
分子名称: 6-ethoxy-1,3-benzothiazole-2-sulfonamide, CHLORIDE ION, Carbonic anhydrase 2, ...
著者Di Fiore, A, De Simone, G.
登録日2008-02-20
公開日2008-04-08
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Carbonic anhydrase inhibitors: the X-ray crystal structure of ethoxzolamide complexed to human isoform II reveals the importance of thr200 and gln92 for obtaining tight-binding inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
2AW1
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BU of 2aw1 by Molmil
Carbonic anhydrase inhibitors: Valdecoxib binds to a different active site region of the human isoform II as compared to the structurally related cyclooxygenase II "selective" inhibitor Celecoxib
分子名称: 4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase II, ...
著者Di Fiore, A, Pedone, C, D'Ambrosio, K, Scozzafava, A, De Simone, G, Supuran, C.T.
登録日2005-08-31
公開日2006-07-04
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Carbonic anhydrase inhibitors: Valdecoxib binds to a different active site region of the human isoform II as compared to the structurally related cyclooxygenase II
Bioorg.Med.Chem.Lett., 16, 2006
7NTB
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BU of 7ntb by Molmil
Crystal structure of human carbonic anhydrase with a benzophenone-derivative
分子名称: Carbonic anhydrase 2, MERCURIBENZOIC ACID, ZINC ION, ...
著者Di Fiore, A, De Simone, G.
登録日2021-03-09
公開日2022-03-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Interaction Studies between Carbonic Anhydrase and a Sulfonamide Inhibitor by Experimental and Theoretical Approaches
Acs Med.Chem.Lett., 13, 2022
7NC4
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BU of 7nc4 by Molmil
Crystal structure of human carbonic anhydrase VII (hCA VII) in complex with a 4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative.
分子名称: 4-[4-(2-chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 7, GLYCEROL, ...
著者Di Fiore, A, De Simone, G.
登録日2021-01-28
公開日2021-07-14
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Design, synthesis and biochemical evaluation of novel carbonic anhydrase inhibitors triggered by structural knowledge on hCA VII.
Bioorg.Med.Chem., 44, 2021
3C7P
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BU of 3c7p by Molmil
Crystal structure of human carbonic anhydrase II in complex with STX237
分子名称: (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate, CHLORIDE ION, Carbonic anhydrase 2, ...
著者Di Fiore, A, De Simone, G.
登録日2008-02-08
公開日2009-01-13
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Anticancer steroid sulfatase inhibitors: synthesis of a potent fluorinated second-generation agent, in vitro and in vivo activities, molecular modeling, and protein crystallography
Mol.Cancer Ther., 7, 2008
6XXT
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BU of 6xxt by Molmil
The crystal structure of hCA II in complex with a 4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative.
分子名称: 4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Di Fiore, A, De Simone, G.
登録日2020-01-28
公開日2020-06-03
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Looking toward the Rim of the Active Site Cavity of Druggable Human Carbonic Anhydrase Isoforms.
Acs Med.Chem.Lett., 11, 2020
6Y04
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BU of 6y04 by Molmil
Crystal structure of beta-carbonic anhydrase isoform I (TvaCA1) from the Trichomonas vaginalis protozoan.
分子名称: Carbonic anhydrase, ZINC ION
著者Di Fiore, A, De Simone, G.
登録日2020-02-06
公開日2020-07-08
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Biochemical and structural characterisation of a protozoan beta-carbonic anhydrase fromTrichomonas vaginalis.
J Enzyme Inhib Med Chem, 35, 2020
3BET
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BU of 3bet by Molmil
Crystal structure of the human carbonic anhydrase II in complex with STX 641 at 1.85 angstroms resolution
分子名称: (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate, Carbonic anhydrase 2, GLYCEROL, ...
著者Di Fiore, A, De Simone, G.
登録日2007-11-20
公開日2008-10-07
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structure-activity relationships of C-17 cyano-substituted estratrienes as anticancer agents
J.Med.Chem., 51, 2008
6ZR8
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BU of 6zr8 by Molmil
The crystal structure of 2-(4-Benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide in complex with human carbonic anhydrase II
分子名称: 2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, ZINC ION
著者Di Fiore, A, De Simone, G, D'Ambrosio, K.
登録日2020-07-11
公開日2021-06-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献The crystal structures of 2-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide in complex with human carbonic anhydrase II and VII provide insights into selective CA inhibitor development
New J.Chem., 45, 2021
5N0E
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BU of 5n0e by Molmil
Crystal structure of human carbonic anhydrase II in complex with (S)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide.
分子名称: 4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION
著者Di Fiore, A, De Simone, G.
登録日2017-02-02
公開日2017-05-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides.
J. Med. Chem., 60, 2017
5N0D
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BU of 5n0d by Molmil
Crystal structure of human carbonic anhydrase II in complex with (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide.
分子名称: (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Di Fiore, A, De Simone, G.
登録日2017-02-02
公開日2017-05-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides.
J. Med. Chem., 60, 2017

 

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