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6CJV
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BU of 6cjv by Molmil
Carbonic anhydrase IX-mimic in complex with sucralose
分子名称: 4-chloro-4-deoxy-alpha-D-galactopyranose-(1-2)-1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose, Carbonic anhydrase 2, ZINC ION
著者Lomelino, C.L, Murray, A.B, McKenna, R.
登録日2018-02-26
公開日2018-08-08
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.547 Å)
主引用文献Sweet Binders: Carbonic Anhydrase IX in Complex with Sucralose.
ACS Med Chem Lett, 9, 2018
7ASJ
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BU of 7asj by Molmil
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
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
6YQT
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BU of 6yqt by Molmil
CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH A SULFONAMIDE DERIVATIVE OF 2-MERCAPTOBENZOXAZOLE
分子名称: 2-sulfanylidene-3~{H}-1,3-benzoxazole-5-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Alterio, V, De Simone, G, Esposito, D.
登録日2020-04-18
公開日2020-07-01
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献2-Mercaptobenzoxazoles: a class of carbonic anhydrase inhibitors with a novel binding mode to the enzyme active site.
Chem.Commun.(Camb.), 56, 2020
7BI5
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BU of 7bi5 by Molmil
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
7BFA
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BU of 7bfa by Molmil
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
7BG5
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4-(2-(3-(4-iodophenyl)ureido)ethyl)benzenesulfonamide in complex with Carbonic Anhydrase II
分子名称: 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea, Carbonic anhydrase 2, GLYCEROL, ...
著者Angeli, A, Ferraroni, M.
登録日2021-01-05
公開日2022-01-12
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.428 Å)
主引用文献Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
J.Med.Chem., 64, 2021
6YQU
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BU of 6yqu by Molmil
CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH 2-MERCAPTOBENZOXAZOLE
分子名称: 3~{H}-1,3-benzoxazole-2-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Alterio, V, De Simone, G, Esposito, D.
登録日2020-04-18
公開日2020-07-01
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.478 Å)
主引用文献2-Mercaptobenzoxazoles: a class of carbonic anhydrase inhibitors with a novel binding mode to the enzyme active site.
Chem.Commun.(Camb.), 56, 2020
6YJN
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BU of 6yjn by Molmil
Crystal structure of beta carbonic anhydrase from the pathogenic bacterium Burkholderia pseudomallei.
分子名称: Beta carbonic anhydrase, ZINC ION
著者Angeli, A, Ferraroni, M.
登録日2020-04-03
公開日2020-06-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Crystal Structure of a Tetrameric Type II beta-Carbonic Anhydrase from the Pathogenic BacteriumBurkholderia pseudomallei.
Molecules, 25, 2020
7BHH
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BU of 7bhh by Molmil
4-(2-(3-(4-iodophenyl)selenoureido)ethyl)benzenesulfonamide in complex with Carbonic Anhydrase II
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ...
著者Angeli, A, Ferraroni, M.
登録日2021-01-11
公開日2022-03-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
J.Med.Chem., 64, 2021
6YRI
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BU of 6yri by Molmil
THE CRYSTAL STRUCTURE OF THE COMPLEX OF HCAII WITH CAFFEIC ACID
分子名称: CAFFEIC ACID, Carbonic anhydrase 2, GLYCEROL, ...
著者D'Ambrosio, K, De Simone, G.
登録日2020-04-20
公開日2021-03-31
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Catechols: a new class of carbonic anhydrase inhibitors.
Chem.Commun.(Camb.), 56, 2020
6YPW
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BU of 6ypw by Molmil
Crystal structure for the complex of human carbonic anhydrase II and 4-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methoxy)benzenesulfonamide
分子名称: 4-[[1-[(2~{S},3~{S},5~{R})-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]-1,2,3-triazol-4-yl]methoxy]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION
著者Angeli, A, Ferraroni, M.
登録日2020-04-16
公開日2021-04-28
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Mechanisms of the Antiproliferative and Antitumor Activity of Novel Telomerase-Carbonic Anhydrase Dual-Hybrid Inhibitors.
J.Med.Chem., 64, 2021
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
6ZR9
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BU of 6zr9 by Molmil
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
7BEZ
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BU of 7bez by Molmil
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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BU of 7bf0 by Molmil
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
7A6V
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BU of 7a6v by Molmil
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
3T82
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Human Carbonic Anhydrase II in complex with Acetylated Carbohydrate Sulfamates
分子名称: 3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucopyranose, Carbonic anhydrase 2, ZINC ION
著者Hofmann, A, Wang, C.K.
登録日2011-08-01
公開日2011-10-19
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.002 Å)
主引用文献Promiscuity of carbonic anhydrase II. Unexpected ester hydrolysis of carbohydrate-based sulfamate inhibitors.
J.Am.Chem.Soc., 133, 2011
5AMG
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BU of 5amg by Molmil
Three dimensional structure of human carbonic anhydrase II in complex with 2-(Pentylsulfamoyl)-4-sulfamoylbenzoic acid
分子名称: 2-(PENTYLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID, CARBONIC ANHYDRASE 2, ZINC ION
著者Leitans, J, Tars, K, Zalubovskis, R.
登録日2015-03-10
公開日2015-04-08
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献X-Ray Crystallography-Promoted Drug Design of Carbonic Anhydrase Inhibitors.
Chem.Commun.(Camb.), 51, 2015
3QYK
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BU of 3qyk by Molmil
Human Carbonic Anhydrase II complexed with triple ring benzene sulfonamide inhibitor
分子名称: 4-(7-methylpyrazolo[3',4':4,5]thiopyrano[2,3-b]pyridin-1(4H)-yl)benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Aggarwal, M, McKenna, R.
登録日2011-03-03
公開日2012-03-07
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.469 Å)
主引用文献Human Carbonic Anhydrase II complexed with triple ring benzene sulfonamide inhibitor
To be Published
7QBH
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BU of 7qbh by Molmil
Selenocarbamates as a novel prodrug-based approach towards Carbonic Anhydrase inhibition (hCA II)
分子名称: Carbonic anhydrase 2, ZINC ION, phenylmethaneselenol
著者Angeli, A, Ferraroni, M.
登録日2021-11-19
公開日2022-03-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.223 Å)
主引用文献Selenocarbamates As a Prodrug-Based Approach to Carbonic Anhydrase Inhibition.
Chemmedchem, 17, 2022
6H29
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HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH BENZYL CARBAMATE
分子名称: (phenylmethyl) carbamate, Carbonic anhydrase 2, ZINC ION
著者Alterio, V, De Simone, G.
登録日2018-07-13
公開日2018-09-05
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Inhibition of carbonic anhydrases by a substrate analog: benzyl carbamate directly coordinates the catalytic zinc ion mimicking bicarbonate binding.
Chem. Commun. (Camb.), 54, 2018
5CJF
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BU of 5cjf by Molmil
The crystal structure of the human carbonic anhydrase XIV in complex with a 1,1'-biphenyl-4-sulfonamide inhibitor.
分子名称: 4'-(4-aminobenzoyl)biphenyl-4-sulfonamide, Carbonic anhydrase 14, GLYCEROL, ...
著者Alterio, V, De Simone, G.
登録日2015-07-14
公開日2015-11-04
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Discovery of 1,1'-Biphenyl-4-sulfonamides as a New Class of Potent and Selective Carbonic Anhydrase XIV Inhibitors.
J.Med.Chem., 58, 2015
3T85
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Human Carbonic Anhydrase II in complex with Acetylated Carbohydrate Sulfamates
分子名称: 3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-mannopyranose, Carbonic anhydrase 2, ZINC ION
著者Hofmann, A, Wang, C.K.
登録日2011-08-01
公開日2011-10-19
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Promiscuity of carbonic anhydrase II. Unexpected ester hydrolysis of carbohydrate-based sulfamate inhibitors.
J.Am.Chem.Soc., 133, 2011
7QNV
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human carbonic anhydrase II bound to 3-methylbenzoselenoate
分子名称: 3-methylbenzoselenoate, Carbonic anhydrase 2, GLYCEROL, ...
著者Angeli, A, Ferraroni, M.
登録日2021-12-22
公開日2023-01-18
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.278 Å)
主引用文献Benzoselenoates: A novel class of carbonic anhydrase inhibitors.
Bioorg.Chem., 122, 2022

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