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4G7A
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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
4BCW
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Carbonic anhydrase IX mimic in complex with (E)-2-(5-bromo-2- hydroxyphenyl)ethenesulfonic acid
分子名称: (E)-2-(5-BROMO-2-HYDROXYPHENYL)ETHENESULFONIC ACID, CARBONIC ANHYDRASE 2, ZINC ION
著者Tars, K, Leitans, J, Kazaks, A.
登録日2012-10-03
公開日2013-02-06
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Sulfocoumarins (1,2-Benzoxathiine-2,2-Dioxides): A Class of Potent and Isoform-Selective Inhibitors of Tumor-Associated Carbonic Anhydrases.
J.Med.Chem., 56, 2013
4BF6
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Three dimensional structure of human carbonic anhydrase II in complex with 5-(1-(3-Cyanophenyl)-1H-1,2,3-triazol-4-yl)thiophene-2- sulfonamide
分子名称: 5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide, CARBONIC ANHYDRASE 2, GLYCEROL, ...
著者Tars, K, Leitans, J, Zalubovskis, R.
登録日2013-03-15
公開日2014-01-22
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献5-Substituted-(1,2,3-Triazol-4-Yl)Thiophene-2-Sulfonamides Strongly Inhibit Human Carbonic Anhydrases I, II, Ix and Xii: Solution and X-Ray Crystallographic Studies.
Bioorg.Med.Chem., 21, 2013
4BF1
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Three dimensional structure of human carbonic anhydrase II in complex with 5-(1-naphthalen-1-yl-1,2,3-triazol-4-yl)thiophene-2-sulfonamide
分子名称: 5-(1-naphthalen-1-yl-1,2,3-triazol-4-yl)thiophene-2-sulfonamide, CARBONIC ANHYDRASE 2, SODIUM ION, ...
著者Tars, K, Leitans, J, Zalubovskis, R.
登録日2013-03-13
公開日2014-01-22
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献5-Substituted-(1,2,3-Triazol-4-Yl)Thiophene-2-Sulfonamides Strongly Inhibit Human Carbonic Anhydrases I, II, Ix and Xii: Solution and X-Ray Crystallographic Studies.
Bioorg.Med.Chem., 21, 2013
5J8Z
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Human carbonic anhydrase II in complex with ligand
分子名称: (2R)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, (2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, Carbonic anhydrase 2, ...
著者Alterio, V, De Simone, G.
登録日2016-04-08
公開日2016-06-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Kinetic and X-ray crystallographic investigations of substituted 2-thio-6-oxo-1,6-dihydropyrimidine-benzenesulfonamides acting as carbonic anhydrase inhibitors.
Bioorg.Med.Chem., 24, 2016
5JQ0
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BU of 5jq0 by Molmil
Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH=8.7
分子名称: 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium, Carbonic anhydrase 2, ZINC ION
著者Alterio, V, Esposito, D, Di Fiore, A, De Simone, G.
登録日2016-05-04
公開日2016-10-19
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Benzoxaborole as a new chemotype for carbonic anhydrase inhibition.
Chem.Commun.(Camb.), 52, 2016
5JQT
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Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH 7.4
分子名称: 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium, 2,1-benzoxaborol-1(3H)-ol, 4-(HYDROXYMERCURY)BENZOIC ACID, ...
著者Alterio, V, Esposito, D, Di Fiore, A, De Simone, G.
登録日2016-05-05
公開日2016-10-19
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Benzoxaborole as a new chemotype for carbonic anhydrase inhibition.
Chem.Commun.(Camb.), 52, 2016
3CZV
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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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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
6ZR8
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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
6ZR9
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The crystal structure of the complex of hCAVII with 2-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide
分子名称: 2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 7, ZINC ION
著者D'Ambrosio, K, De Simone, G, Di Fiore, A.
登録日2020-07-11
公開日2021-06-16
実験手法X-RAY DIFFRACTION (2.05 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
7A6V
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Human Carbonic Anhydrase II in complex with 4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide
分子名称: 4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Angeli, A, Ferraroni, M.
登録日2020-08-26
公開日2021-10-06
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Calixarenes Incorporating Sulfonamide Moieties: Versatile Ligands for Carbonic Anhydrases Inhibition.
Chemistry, 28, 2022
8BOE
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Human Carbonic Anhydrase I in complex with (S)-4-(3-(1-(6-nitropyridin-2-yl)pyrrolidin-3-yl)thioureido)benzenesulfonamide
分子名称: 1-[(3~{R})-1-(6-nitropyridin-2-yl)pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)thiourea, Carbonic anhydrase 2, GLYCEROL, ...
著者Angeli, A, Ferraroni, M.
登録日2022-11-15
公開日2023-11-29
最終更新日2024-06-12
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献First-in-Class Dual Hybrid Carbonic Anhydrase Inhibitors and Transient Receptor Potential Vanilloid 1 Agonists Revert Oxaliplatin-Induced Neuropathy.
J.Med.Chem., 66, 2023
8CDZ
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BU of 8cdz by Molmil
human carbonic anhydrase I complexed with 4-(3-butylureido)benzenesulfonamide
分子名称: 1-butyl-3-(4-sulfamoylphenyl)urea, Carbonic anhydrase 1, DIMETHYL SULFOXIDE, ...
著者Angeli, A, Ferraroni, M.
登録日2023-02-01
公開日2024-02-21
最終更新日2024-09-04
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Ureidobenzenesulfonamides as Selective Carbonic Anhydrase I, IX, and XII Inhibitors.
Molecules, 28, 2023
7ASJ
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Crystal structure for the complex of human carbonic anhydrase II and 3-(3-methyl-3-phenethylureido)benzenesulfonamide
分子名称: 3-(3-methyl-3-phenethylureido)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Angeli, A, Ferraroni, M.
登録日2020-10-27
公開日2021-11-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献One-Pot Procedure for the Synthesis of Asymmetric Substituted Ureido Benzene Sulfonamides as Effective Inhibitors of Carbonic Anhydrase Enzymes.
J.Med.Chem., 65, 2022
8C0Q
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Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative.
分子名称: (4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide, Carbonic anhydrase 2, ZINC ION
著者Alterio, V, De Simone, G, Esposito, D.
登録日2022-12-19
公開日2023-03-08
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors.
Biology (Basel), 12, 2023
8C0R
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Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative.
分子名称: Carbonic anhydrase 2, ZINC ION, bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide
著者Alterio, V, De Simone, G, Esposito, D.
登録日2022-12-19
公開日2023-03-08
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors.
Biology (Basel), 12, 2023
8CO3
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Three dimensional structure of human carbonic anhydrase XII in complex with sulfonamide
分子名称: 5-(5-methyl-6-quinolin-5-yl-pyridin-3-yl)thiophene-2-sulfonamide, Carbonic anhydrase 12, ZINC ION
著者Leitans, J, Dvinskis, E, Tars, K.
登録日2023-02-26
公開日2023-12-13
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Atropo/Tropo Flexibility: A Tool for Design and Synthesis of Self-Adaptable Inhibitors of Carbonic Anhydrases and Their Antiproliferative Effect.
J.Med.Chem., 66, 2023
8CO0
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Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
分子名称: 5-(5-methyl-6-quinolin-5-yl-pyridin-3-yl)thiophene-2-sulfonamide, Carbonic anhydrase 9, GLYCEROL, ...
著者Leitans, J, Tars, K.
登録日2023-02-25
公開日2023-12-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Atropo/Tropo Flexibility: A Tool for Design and Synthesis of Self-Adaptable Inhibitors of Carbonic Anhydrases and Their Antiproliferative Effect.
J.Med.Chem., 66, 2023
8BZZ
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BU of 8bzz by Molmil
Crystal structure of carbonic anhydrase 2 4-(dimethylamino)-N-nitrobenzenesulfonamide
分子名称: 4-(dimethylamino)-~{N}-nitro-benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Angeli, A, Ferraroni, M.
登録日2022-12-15
公開日2023-12-27
最終更新日2024-07-10
実験手法X-RAY DIFFRACTION (1.07 Å)
主引用文献Diversely N -substituted benzenesulfonamides dissimilarly bind to human carbonic anhydrases: crystallographic investigations of N -nitrosulfonamides.
J Enzyme Inhib Med Chem, 38, 2023
7BI5
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Human CA II in complex with benzyl alcohol
分子名称: Carbonic anhydrase 2, ZINC ION, phenylmethanol
著者Alterio, V, De Simone, G.
登録日2021-01-12
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Benzyl alcohol inhibits carbonic anhydrases by anchoring to the zinc coordinated water molecule.
Biochem.Biophys.Res.Commun., 548, 2021
8CDX
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Human carbonic anhydrase I complexed with 4-(3-ethylureido)benzenesulfonamide
分子名称: 1-ethyl-3-(4-sulfamoylphenyl)urea, Carbonic anhydrase 1, ZINC ION
著者Angeli, A, Ferraroni, M.
登録日2023-02-01
公開日2024-02-21
最終更新日2024-09-04
実験手法X-RAY DIFFRACTION (1.335 Å)
主引用文献Ureidobenzenesulfonamides as Selective Carbonic Anhydrase I, IX, and XII Inhibitors.
Molecules, 28, 2023
7BEZ
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Zinc bound domain 3 of carbonic anhydrase from marine diatom Thalassiosira weissflogii
分子名称: Cadmium-specific carbonic anhydrase, ZINC ION
著者Alterio, V, De Simone, G.
登録日2021-01-06
公開日2021-07-14
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.981 Å)
主引用文献Zeta-carbonic anhydrases show CS 2 hydrolase activity: A new metabolic carbon acquisition pathway in diatoms?
Comput Struct Biotechnol J, 19, 2021
7BF0
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Zn-bound domain 3 of CDCA1 in complex with carbon dioxide
分子名称: CARBON DIOXIDE, CHLORIDE ION, Cadmium-specific carbonic anhydrase, ...
著者Alterio, V, De Simone, G.
登録日2020-12-30
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Zeta-carbonic anhydrases show CS 2 hydrolase activity: A new metabolic carbon acquisition pathway in diatoms?
Comput Struct Biotechnol J, 19, 2021
7BFA
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4-(2-(3-(4-iodophenyl)thioureido)ethyl)benzenesulfonamide in complex with Carbonic Anhydrase II
分子名称: 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea, Carbonic anhydrase 2, GLYCEROL, ...
著者Angeli, A, Ferraroni, M.
登録日2021-01-02
公開日2022-01-12
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
J.Med.Chem., 64, 2021

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件を2024-10-09に公開中

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